-----------------------------------------------------------------------
          Psi4: An Open-Source Ab Initio Electronic Structure Package
                               Psi4 1.2.1 release

                         Git: Rev {HEAD} 406f4de 


    R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
    A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
    R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
    H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
    P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
    F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
    J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017).
    (doi: 10.1021/acs.jctc.7b00174)


                         Additional Contributions by
    P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, and R. A. Shaw

    -----------------------------------------------------------------------


    Psi4 started on: Wednesday, 13 March 2019 12:36PM

    Process ID: 29858
    Host:       g1
    PSIDATADIR: /home/mirna.damergi1/yes/envs/p4env/share/psi4
    Memory:     500.0 MiB
    Threads:    4
    
  ==> Input File <==

--------------------------------------------------------------------------
#  mguan and i, R is distance variable for Rvals
memory 1000 mb

molecule dimer {
1 1
 C1      0.000000    0.513942    0.000000
 N2      0.628754    1.703580    0.000000
 H3      0.109407    2.571793    0.000000
 H4      1.638743    1.762759    0.000000
 N5     -1.342220    0.473050    0.000000
 H6     -1.890262    1.323784    0.000000
 H7     -1.839824   -0.407373    0.000000
 N8      0.700723   -0.623756    0.000000
 H9      1.712010   -0.555355    0.000000
 C10     0.085273   -1.957243    0.000000
 H11     0.892679   -2.697454    0.000000
 H12    -0.522596   -2.104233    0.905528
 H13    -0.522596   -2.104233   -0.905528
--
-1 1
 i   H3   R   N2   180.0   C1   0.0
}


# set the scan variable of R above, ex: distance, manually/automatically assign
# ----------------------------------------------------------------
def frange(start, stop, step):    ## do not change the section of def frange
	i = start
	while i < stop:
		yield i
		i += step
# ----------------------------------------------------------------
# Rvals=[2.5, 3.0, 4.0]           ## manually assign the variable, ex: distance at 2.5, 3.0 and 4.0 anstrom
Rvals=[]
for j in frange(2.0, 6.0, 0.1):   ##  automatically assign the variable; the endpoint will not be performed
	Rvals.append(round(j,2))  ##  decimal is 2



 
# basis set
# ----------------------------------------------------------------
##set basis <basisset>
basis {

   assign H   def2-tzvppd
   assign Li  def2-tzvppd
   assign Be  def2-tzvppd
   assign C   def2-tzvppd
   assign N   def2-tzvppd
   assign O   def2-tzvppd
   assign F   def2-tzvppd

   assign Na  def2-tzvppd
   assign Mg  def2-tzvppd
   assign P   def2-tzvppd
   assign S   def2-tzvppd
   assign Cl  def2-tzvppd

   assign K   def2-tzvppd
   assign Ca  def2-tzvppd
   assign Br  def2-tzvppd
   assign I   def2-tzvppd

}


set guess sad
set scf_type df 
set maxiter 500 
set basis_guess def2-svp 
set soscf true 
set soscf_max_iter 15 
set soscf_conv 1.e-4
set freeze_core false   ## false for ions
####cp("df-mp2")   ## moved to below


# get the energy at each variable
# ----------------------------------------------------------------------------
# Initialize a blank dictionary of counterpoise corrected energies
# (Need this for the syntax below to work)

ecp = {}
for R in Rvals:
   dimer.R = R
   ecp[R] = energy("mp2", bsse_type = "cp")   ## for new version
   #ecp[R] = cp("df-mp2")                     ## for beta version
   e= ecp[R] * psi_hartree2kcalmol
   psi4.print_out("R, E_int [kcal/mol]: %3.1f   %10.6f\n" % (R, e))


# print out all the energies
# ----------------------------------------------------------------------------
psi4.print_out("\n")
psi4.print_out("CP-corrected interaction energies\n\n")
psi4.print_out("        R [Ang]         E_int [kcal/mol]             \n")
psi4.print_out("-----------------------------------------------------\n")

for R in Rvals:
   e = ecp[R] * psi_hartree2kcalmol
   psi4.print_out("        %3.1f            %10.6f\n" % (R, e))



--------------------------------------------------------------------------

  Memory set to 953.674 MiB by Python driver.
Molecule: geometry: Molecule is not complete, please use 'update_geometry'
                    once all variables are set.

Molecule: Setting a variable updates the molecular geometry, for
          cartesian molecules this can lead to surprising behaviour.
          Freezing COM and orientation to prevent this.

Molecule: Setting geometry variable R to 2.000000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:36:55 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -0.917285741406     4.288156019511     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.30156  B =      0.00657  C =      0.00644 [cm^-1]
  Rotational constants: A =   9040.52434  B =    196.93953  C =    192.98414 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7604462619E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.95183720034629   -3.09518e+01   1.86862e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -170.58239073169960   -1.39631e+02   2.79528e-01 
   @DF-RHF iter   2:  -290.05083579397296   -1.19468e+02   1.55849e-01 DIIS
   @DF-RHF iter   3:  -295.31339447061976   -5.26256e+00   3.07088e-02 DIIS
   @DF-RHF iter   4:  -296.68639166592129   -1.37300e+00   7.34243e-03 DIIS
   @DF-RHF iter   5:  -296.72489554560326   -3.85039e-02   1.29063e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72695129152777   -2.05575e-03   1.46418e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72695226332155   -9.71794e-07   1.47613e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72695226332274   -1.19371e-12   9.22492e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.438233     2Ap    -5.286765     3Ap    -5.286565  
       1App   -5.286466     4Ap    -1.980294     5Ap    -1.980254  
       2App   -1.980166     3App   -1.979959     6Ap    -1.979945  
       7Ap    -0.584742     4App   -0.106239     8Ap    -0.105953  
       9Ap    -0.105248  

    Virtual:                                                              

      10Ap     0.180473    11Ap     0.261366    12Ap     0.265245  
       5App    0.321721    13Ap     0.346167    14Ap     0.363141  
      15Ap     0.393104    16Ap     0.445800    17Ap     0.487090  
       6App    0.514456    18Ap     0.534834    19Ap     0.567042  
      20Ap     0.605094     7App    0.608991    21Ap     0.655544  
      22Ap     0.712556    23Ap     0.736151     8App    0.749271  
      24Ap     0.773282     9App    0.787799    25Ap     0.808168  
      26Ap     0.829582    10App    0.839919    27Ap     0.848194  
      28Ap     0.881184    11App    0.888892    12App    0.896323  
      29Ap     0.901456    30Ap     0.933296    31Ap     0.967810  
      13App    0.979744    32Ap     1.041893    33Ap     1.086057  
      34Ap     1.137038    35Ap     1.174941    36Ap     1.233506  
      37Ap     1.304876    38Ap     1.343471    39Ap     1.385643  
      14App    1.606239    40Ap     1.688793    41Ap     1.786106  
      42Ap     1.851659    43Ap     1.865332    44Ap     1.910906  
      45Ap     1.920583    46Ap     1.981899    15App    2.025772  
      47Ap     2.095956    48Ap     2.163816    16App    2.174085  
      49Ap     2.199749    17App    2.226956    18App    2.237622  
      19App    2.263728    50Ap     2.289447    20App    2.306259  
      51Ap     2.367597    52Ap     2.393556    21App    2.424607  
      53Ap     2.453073    54Ap     2.473982    22App    2.499373  
      55Ap     2.520979    56Ap     2.549445    23App    2.582295  
      57Ap     2.694080    58Ap     2.767805    59Ap     2.780158  
      24App    2.812193    60Ap     2.838511    61Ap     2.950447  
      25App    2.955842    26App    2.987693    62Ap     3.080983  
      63Ap     3.102067    64Ap     3.173424    27App    3.207742  
      65Ap     3.256796    66Ap     3.317855    67Ap     3.329513  
      68Ap     3.424994    69Ap     3.453163    28App    3.528046  
      70Ap     3.546819    71Ap     3.608076    72Ap     3.687968  
      73Ap     3.973687    29App    4.049508    30App    4.073552  
      31App    4.116488    32App    4.153423    33App    4.203871  
      34App    4.257916    35App    4.330313    74Ap     4.389335  
      75Ap     4.461863    36App    4.474529    37App    4.490948  
      76Ap     4.502264    77Ap     4.550823    78Ap     4.715259  
      79Ap     4.896848    80Ap     4.980760    81Ap     5.092263  
      82Ap     5.155184    38App    5.253371    83Ap     5.282401  
      84Ap     5.524707    85Ap     5.924475    86Ap     6.311192  
      87Ap     6.347413    88Ap     6.449278    89Ap     6.464681  
      39App   19.433513    90Ap    19.476253    91Ap    19.566867  
      92Ap    19.652609    93Ap    19.749057    94Ap    26.779978  
      95Ap    26.958292    96Ap    27.095642    97Ap    56.776743  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72695226332274

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2522462040215032
    Two-Electron Energy =                 228.5252939406987593
    Total Energy =                       -296.7269522633227439


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -0.917285741406     4.288156019511     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.30156  B =      0.00657  C =      0.00644 [cm^-1]
  Rotational constants: A =   9040.52434  B =    196.93953  C =    192.98414 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Unable to find file 180, defaulting to SAD guess.

  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.2757768498E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73140118982326   -2.96731e+02   1.16326e-03 
   @DF-RHF iter   1:  -296.74241944567581   -1.10183e-02   1.56253e-04 
   @DF-RHF iter   2:  -296.74342869279110   -1.00925e-03   4.94109e-05 DIIS
   @DF-RHF iter   3:  -296.74356640548609   -1.37713e-04   1.41690e-05 DIIS
   @DF-RHF iter   4:  -296.74357102134491   -4.61586e-06   4.49033e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74357176115990   -7.39815e-07   3.39231e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357176116030   -3.97904e-13   2.99995e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464586     2Ap    -5.312772     1App   -5.312770  
       3Ap    -5.312769     4Ap    -2.006672     5Ap    -2.006671  
       2App   -2.006671     6Ap    -2.006664     3App   -2.006664  
       7Ap    -0.607660     4App   -0.126058     8Ap    -0.126034  
       9Ap    -0.126017  

    Virtual:                                                              

      10Ap     0.121069    11Ap     0.170407    12Ap     0.174216  
      13Ap     0.179128     5App    0.182508    14Ap     0.188645  
       6App    0.213842    15Ap     0.233244    16Ap     0.237809  
      17Ap     0.242166    18Ap     0.263790     7App    0.273883  
      19Ap     0.290251     8App    0.300237    20Ap     0.308873  
      21Ap     0.314609    22Ap     0.330854     9App    0.332171  
      23Ap     0.337985    10App    0.350656    24Ap     0.357045  
      11App    0.369344    25Ap     0.370865    26Ap     0.376290  
      27Ap     0.383976    28Ap     0.388485    12App    0.396883  
      29Ap     0.401294    13App    0.414699    30Ap     0.440203  
      31Ap     0.443647    14App    0.447360    32Ap     0.448190  
      33Ap     0.466306    34Ap     0.469961    15App    0.475073  
      16App    0.489195    35Ap     0.493434    36Ap     0.499390  
      17App    0.504542    37Ap     0.513018    18App    0.526658  
      38Ap     0.542953    39Ap     0.550387    19App    0.553346  
      40Ap     0.556353    20App    0.565759    41Ap     0.566469  
      42Ap     0.569503    43Ap     0.594295    21App    0.600404  
      44Ap     0.609793    45Ap     0.612141    46Ap     0.614627  
      22App    0.626186    47Ap     0.635747    23App    0.650631  
      48Ap     0.653047    49Ap     0.657563    50Ap     0.664338  
      51Ap     0.682078    52Ap     0.698392    53Ap     0.704065  
      24App    0.706024    25App    0.725108    54Ap     0.734713  
      26App    0.736521    55Ap     0.754537    27App    0.764005  
      56Ap     0.782584    28App    0.792995    57Ap     0.803082  
      29App    0.811835    58Ap     0.823157    59Ap     0.832655  
      60Ap     0.833138    30App    0.839698    61Ap     0.850415  
      31App    0.859800    62Ap     0.864772    63Ap     0.883871  
      64Ap     0.893410    65Ap     0.911152    32App    0.922927  
      66Ap     0.923682    67Ap     0.952025    33App    0.952365  
      68Ap     0.959931    34App    0.963579    69Ap     0.966306  
      70Ap     1.013675    71Ap     1.041474    72Ap     1.054880  
      35App    1.068938    73Ap     1.086412    74Ap     1.091403  
      75Ap     1.131824    76Ap     1.141612    36App    1.144451  
      77Ap     1.163468    78Ap     1.232307    79Ap     1.267930  
      80Ap     1.313316    81Ap     1.326907    37App    1.345175  
      38App    1.369951    82Ap     1.383436    39App    1.387349  
      83Ap     1.389184    40App    1.392930    84Ap     1.407295  
      85Ap     1.413650    41App    1.425841    86Ap     1.436898  
      42App    1.445171    87Ap     1.450985    43App    1.479825  
      88Ap     1.485044    89Ap     1.512778    44App    1.514833  
      90Ap     1.522401    91Ap     1.533963    45App    1.545228  
      92Ap     1.550765    46App    1.582959    93Ap     1.587573  
      94Ap     1.607530    95Ap     1.620692    47App    1.625013  
      96Ap     1.632481    97Ap     1.645786    48App    1.667659  
      98Ap     1.674830    49App    1.684487    99Ap     1.685505  
      50App    1.705392   100Ap     1.714983   101Ap     1.721823  
     102Ap     1.730280    51App    1.742331    52App    1.754576  
     103Ap     1.758150   104Ap     1.774343   105Ap     1.791125  
      53App    1.800231   106Ap     1.803458   107Ap     1.833543  
      54App    1.860261   108Ap     1.878308   109Ap     1.881173  
     110Ap     1.893704   111Ap     1.927386   112Ap     1.931255  
      55App    1.931272   113Ap     1.969470    56App    1.985911  
     114Ap     1.998712   115Ap     2.030256    57App    2.037738  
      58App    2.061710   116Ap     2.073401   117Ap     2.084700  
      59App    2.103796   118Ap     2.127333   119Ap     2.152885  
     120Ap     2.185068    60App    2.194098   121Ap     2.237070  
     122Ap     2.240978   123Ap     2.291133    61App    2.299453  
      62App    2.315049   124Ap     2.392401   125Ap     2.458196  
     126Ap     2.478058    63App    2.494595   127Ap     2.530945  
      64App    2.543876   128Ap     2.598308   129Ap     2.617598  
     130Ap     2.649367   131Ap     2.706088    65App    2.731153  
      66App    2.784284   132Ap     2.837419   133Ap     2.894531  
     134Ap     2.934238   135Ap     3.017107   136Ap     3.049513  
     137Ap     3.180927   138Ap     3.229854   139Ap     3.310495  
     140Ap     3.357116   141Ap     3.411124   142Ap     3.630191  
     143Ap     3.654307    67App    3.714901    68App    3.749574  
     144Ap     3.753437    69App    3.754693   145Ap     3.765935  
      70App    3.792967    71App    3.801266   146Ap     3.811898  
      72App    3.859771   147Ap     3.877751   148Ap     3.923346  
      73App    3.966880    74App    3.980765   149Ap     3.985940  
      75App    3.996440    76App    4.023772   150Ap     4.056002  
     151Ap     4.066785    77App    4.068618    78App    4.113149  
      79App    4.120396   152Ap     4.144842   153Ap     4.169868  
     154Ap     4.198445   155Ap     4.253339    80App    4.279716  
     156Ap     4.299920   157Ap     4.317093   158Ap     4.325427  
     159Ap     4.349222    81App    4.368470    82App    4.448385  
      83App    4.459743   160Ap     4.461131    84App    4.504476  
     161Ap     4.505580   162Ap     4.511878   163Ap     4.557323  
      85App    4.599285   164Ap     4.610979   165Ap     4.654814  
      86App    4.682631    87App    4.708912   166Ap     4.714506  
     167Ap     4.737103    88App    4.744330    89App    4.767614  
     168Ap     4.780227    90App    4.802474   169Ap     4.813453  
     170Ap     4.827515    91App    4.847743   171Ap     4.859617  
     172Ap     4.878070    92App    4.901599    93App    4.917580  
     173Ap     4.918597    94App    4.935257   174Ap     4.938701  
     175Ap     4.964067    95App    4.969322    96App    4.978687  
      97App    4.988695   176Ap     4.992462   177Ap     5.014000  
     178Ap     5.021731    98App    5.024829    99App    5.042410  
     179Ap     5.081766   180Ap     5.102610   100App    5.110359  
     181Ap     5.132039   182Ap     5.150630   183Ap     5.173876  
     101App    5.188438   102App    5.233822   184Ap     5.253817  
     185Ap     5.278309   186Ap     5.306115   103App    5.324578  
     187Ap     5.331111   188Ap     5.370652   189Ap     5.385708  
     190Ap     5.406058   191Ap     5.432054   192Ap     5.502946  
     104App    5.524787   193Ap     5.535637   194Ap     5.556410  
     195Ap     5.614717   196Ap     5.673019   197Ap     5.733459  
     198Ap     5.754904   199Ap     5.844907   200Ap     5.905373  
     201Ap     5.936479   202Ap     5.994366   105App    6.009931  
     203Ap     6.018134   106App    6.132066   204Ap     6.192967  
     205Ap     6.250609   206Ap     6.278035   107App    6.292859  
     108App    6.381092   207Ap     6.413047   109App    6.460206  
     110App    6.525672   111App    6.548680   208Ap     6.569575  
     112App    6.591791   209Ap     6.639857   210Ap     6.690567  
     113App    6.699022   211Ap     6.838939   114App    6.844918  
     212Ap     6.862582   115App    6.874357   213Ap     6.991034  
     214Ap     7.051580   116App    7.110116   215Ap     7.157343  
     216Ap     7.205376   117App    7.307420   118App    7.382190  
     119App    7.394695   217Ap     7.412775   120App    7.446638  
     121App    7.508713   122App    7.520151   218Ap     7.520462  
     123App    7.606902   124App    7.667614   219Ap     7.685546  
     220Ap     7.765979   125App    7.796500   221Ap     7.918741  
     126App    7.934077   222Ap     7.979578   223Ap     8.008147  
     224Ap     8.132248   225Ap     8.176684   226Ap     8.258334  
     227Ap     8.394478   228Ap     8.471750   229Ap     8.790735  
     230Ap     8.842636   231Ap     8.922509   232Ap     8.960490  
     233Ap     9.061098   234Ap     9.534462   235Ap     9.542167  
     236Ap     9.621385   237Ap     9.655853   238Ap     9.896845  
     239Ap     9.931727   240Ap    11.517001   241Ap    11.751879  
     242Ap    15.022425   243Ap    15.089007   244Ap    15.445683  
     127App   35.509712   245Ap    35.544616   246Ap    35.779113  
     247Ap    44.107380   248Ap    67.452353   249Ap    67.600611  
     250Ap    94.789625   251Ap    94.876229   252Ap    95.348377  
     253Ap   119.044548  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357176116030

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6431258233453718
    Two-Electron Energy =                 227.8995540621851319
    Total Energy =                       -296.7435717611602399



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -43.3355      Y:   202.5860      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    45.0686      Y:  -210.6896      Z:     0.0000

  Dipole Moment: [e a0]
     X:     1.7331      Y:    -8.1036      Z:     0.0000     Total:     8.2868

  Dipole Moment: [D]
     X:     4.4052      Y:   -20.5972      Z:     0.0000     Total:    21.0631


*** tstop() called on g1 at Wed Mar 13 12:37:27 2019
Module time:
	user time   =      91.05 seconds =       1.52 minutes
	system time =       0.60 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =      91.05 seconds =       1.52 minutes
	system time =       0.60 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:37:27 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435717611602968 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2129850539681911 [Eh]
	 Opposite-Spin Energy      =      -0.3845940549552689 [Eh]
	 Correlation Energy        =      -0.5975791089234600 [Eh]
	 Total Energy              =    -297.3411508700837658 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709950179893970 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4615128659463226 [Eh]
	 SCS Correlation Energy    =      -0.5325078839357197 [Eh]
	 SCS Total Energy          =    -297.2760796450959901 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:37:32 2019
Module time:
	user time   =       9.76 seconds =       0.16 minutes
	system time =       0.30 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     100.81 seconds =       1.68 minutes
	system time =       0.90 seconds =       0.02 minutes
	total time  =         37 seconds =       0.62 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34115087008377)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:37:32 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -0.917285741406     4.288156019511     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.30156  B =      0.00657  C =      0.00644 [cm^-1]
  Rotational constants: A =   9040.52434  B =    196.93953  C =    192.98414 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7604462619E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.08488902069593   -2.41085e+02   8.33365e-02 
   @DF-RHF iter   1:  -243.22985437557494   -2.14497e+00   1.03500e-02 
   @DF-RHF iter   2:  -243.36135024813558   -1.31496e-01   4.35183e-03 DIIS
   @DF-RHF iter   3:  -243.38526774606711   -2.39175e-02   1.03605e-03 DIIS
   @DF-RHF iter   4:  -243.38753534347723   -2.26760e-03   2.55323e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38771139725199   -1.76054e-04   8.28343e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38771139909079   -1.83880e-09   4.52110e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793914     2Ap   -15.792244     3Ap   -15.792167  
       4Ap   -11.601173     5Ap   -11.447553     6Ap    -1.525529  
       7Ap    -1.389914     8Ap    -1.375795     9Ap    -1.136145  
      10Ap    -1.037924    11Ap    -0.980028    12Ap    -0.940748  
      13Ap    -0.865227    14Ap    -0.861631     1App   -0.828007  
      15Ap    -0.801360     2App   -0.746821    16Ap    -0.727946  
       3App   -0.623841     4App   -0.594469  

    Virtual:                                                              

      17Ap    -0.025381     5App    0.005915    18Ap     0.013875  
      19Ap     0.021441    20Ap     0.046806    21Ap     0.066349  
      22Ap     0.108290     6App    0.116147    23Ap     0.118080  
       7App    0.123776    24Ap     0.125407    25Ap     0.165818  
      26Ap     0.184691    27Ap     0.221384    28Ap     0.308124  
      29Ap     0.334180    30Ap     0.347206    31Ap     0.380175  
       8App    0.470467    32Ap     0.494522    33Ap     0.522072  
       9App    0.534336    34Ap     0.540734    35Ap     0.560570  
      36Ap     0.566166    37Ap     0.698141    38Ap     0.703189  
      10App    0.723449    39Ap     0.730922    40Ap     0.741869  
      41Ap     0.774979    42Ap     0.798946    11App    0.809448  
      12App    0.829755    43Ap     0.866471    44Ap     0.875196  
      13App    0.913169    45Ap     0.916317    46Ap     0.923109  
      14App    0.932022    47Ap     0.932568    15App    0.942674  
      48Ap     0.978927    49Ap     1.016701    16App    1.044081  
      50Ap     1.047770    51Ap     1.083609    52Ap     1.126217  
      53Ap     1.151981    54Ap     1.193765    17App    1.220808  
      55Ap     1.275854    18App    1.292802    56Ap     1.308090  
      19App    1.319936    20App    1.383406    21App    1.402734  
      57Ap     1.419879    58Ap     1.443150    59Ap     1.515899  
      22App    1.618306    23App    1.667115    60Ap     1.762924  
      61Ap     1.800698    24App    1.850648    62Ap     1.884777  
      25App    1.892492    63Ap     1.933780    26App    1.945069  
      64Ap     1.973774    65Ap     1.986167    66Ap     2.012854  
      27App    2.065966    67Ap     2.075561    68Ap     2.096389  
      69Ap     2.130696    70Ap     2.205539    71Ap     2.290746  
      72Ap     2.330567    28App    2.423596    73Ap     2.435063  
      74Ap     2.460652    75Ap     2.511507    76Ap     2.562744  
      29App    2.596406    77Ap     2.650520    30App    2.659261  
      31App    2.687439    32App    2.780329    78Ap     2.801939  
      33App    2.928291    34App    2.974367    79Ap     3.069517  
      35App    3.115675    80Ap     3.139706    81Ap     3.166711  
      82Ap     3.188482    83Ap     3.271481    84Ap     3.376903  
      85Ap     3.388008    86Ap     3.425815    87Ap     3.815781  
      88Ap     3.875472    36App    7.680613    89Ap     7.701779  
      90Ap     7.769387    91Ap     9.189744    37App   10.108354  
      92Ap    10.111172    38App   10.118558    93Ap    10.142071  
      94Ap    10.412034    39App   53.905240    95Ap    53.995906  
      96Ap    54.271354    97Ap   128.496272  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38771139909079

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9366144003183763
    Two-Electron Energy =                 266.1058711169002322
    Total Energy =                       -243.3877113990907901


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -0.917285741406     4.288156019511     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.30156  B =      0.00657  C =      0.00644 [cm^-1]
  Rotational constants: A =   9040.52434  B =    196.93953  C =    192.98414 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.2757768498E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52183791178848   -2.43522e+02   1.33907e-02 
   @DF-RHF iter   1:  -243.66286310390484   -1.41025e-01   4.22387e-04 
   @DF-RHF iter   2:  -243.66377947680363   -9.16373e-04   7.44950e-05 DIIS
   @DF-RHF iter   3:  -243.66384118675685   -6.17100e-05   2.74658e-05 DIIS
   @DF-RHF iter   4:  -243.66385043089062   -9.24413e-06   6.92330e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66385139050826   -9.59618e-07   1.45111e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66385139050843   -1.70530e-13   1.16770e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789487     2Ap   -15.789409     3Ap   -15.787159  
       4Ap   -11.595691     5Ap   -11.440097     6Ap    -1.535169  
       7Ap    -1.400436     8Ap    -1.387107     9Ap    -1.142950  
      10Ap    -1.041966    11Ap    -0.976929    12Ap    -0.938314  
      13Ap    -0.861671    14Ap    -0.858937     1App   -0.826209  
      15Ap    -0.797566     2App   -0.745521    16Ap    -0.727168  
       3App   -0.622236     4App   -0.592827  

    Virtual:                                                              

      17Ap    -0.083535    18Ap    -0.061894    19Ap    -0.056140  
       5App   -0.050922    20Ap    -0.036625    21Ap    -0.030360  
      22Ap    -0.013576     6App   -0.008839    23Ap    -0.002023  
      24Ap     0.012245     7App    0.018643    25Ap     0.043102  
       8App    0.045229    26Ap     0.045725    27Ap     0.054483  
      28Ap     0.059989     9App    0.064521    10App    0.072084  
      29Ap     0.082681    11App    0.087473    30Ap     0.091625  
      31Ap     0.097672    32Ap     0.109912    12App    0.112447  
      33Ap     0.127123    13App    0.128945    34Ap     0.130856  
      35Ap     0.136856    36Ap     0.148204    14App    0.159381  
      37Ap     0.167460    38Ap     0.170660    15App    0.176703  
      39Ap     0.181605    40Ap     0.187534    41Ap     0.194622  
      16App    0.196624    42Ap     0.210755    17App    0.218170  
      43Ap     0.226848    44Ap     0.233888    45Ap     0.237838  
      18App    0.253383    46Ap     0.258810    19App    0.259521  
      47Ap     0.272951    48Ap     0.279034    49Ap     0.285288  
      20App    0.286588    50Ap     0.311033    21App    0.313347  
      51Ap     0.321733    52Ap     0.330890    53Ap     0.334073  
      22App    0.340801    23App    0.354285    54Ap     0.357098  
      55Ap     0.369189    56Ap     0.373389    57Ap     0.386940  
      24App    0.391111    58Ap     0.394408    59Ap     0.399334  
      25App    0.409481    60Ap     0.420710    61Ap     0.428999  
      62Ap     0.446027    26App    0.451906    63Ap     0.453362  
      64Ap     0.463123    65Ap     0.471154    27App    0.491116  
      66Ap     0.503626    67Ap     0.506899    28App    0.521898  
      68Ap     0.525893    69Ap     0.535191    29App    0.547358  
      70Ap     0.550937    30App    0.555059    71Ap     0.566836  
      72Ap     0.578221    31App    0.583598    32App    0.590377  
      73Ap     0.619388    74Ap     0.627549    33App    0.648622  
      75Ap     0.650085    34App    0.664753    76Ap     0.670385  
      35App    0.674932    77Ap     0.703690    78Ap     0.713409  
      79Ap     0.735418    80Ap     0.744262    36App    0.748997  
      81Ap     0.751236    37App    0.762995    82Ap     0.767477  
      83Ap     0.783203    84Ap     0.797426    38App    0.799236  
      85Ap     0.817066    86Ap     0.823437    87Ap     0.844494  
      88Ap     0.873684    89Ap     0.898218    90Ap     0.915124  
      39App    0.935345    91Ap     0.952857    40App    0.965218  
      92Ap     0.981889    93Ap     0.985168    41App    1.001470  
      94Ap     1.008360    95Ap     1.023008    96Ap     1.042878  
      97Ap     1.048602    42App    1.056865    98Ap     1.078699  
      43App    1.079125    44App    1.089602    45App    1.124440  
      99Ap     1.141684   100Ap     1.166078    46App    1.174075  
     101Ap     1.190467    47App    1.215266   102Ap     1.235196  
      48App    1.242039   103Ap     1.262976    49App    1.300316  
     104Ap     1.303151   105Ap     1.308286   106Ap     1.338639  
      50App    1.372593   107Ap     1.374707   108Ap     1.388273  
     109Ap     1.400630   110Ap     1.423265   111Ap     1.451916  
     112Ap     1.490202   113Ap     1.507217    51App    1.522974  
     114Ap     1.536003    52App    1.556088   115Ap     1.579277  
     116Ap     1.619855   117Ap     1.626169   118Ap     1.633080  
      53App    1.634732   119Ap     1.669214    54App    1.681242  
      55App    1.716284   120Ap     1.738769    56App    1.819666  
      57App    1.829894   121Ap     1.836069   122Ap     1.842962  
      58App    1.843675    59App    1.852515   123Ap     1.864371  
      60App    1.874668   124Ap     1.877437   125Ap     1.897595  
     126Ap     1.932005   127Ap     1.955087    61App    1.964260  
     128Ap     1.981080   129Ap     2.002436   130Ap     2.021138  
     131Ap     2.050912    62App    2.065328   132Ap     2.099212  
      63App    2.161884   133Ap     2.165641    64App    2.178237  
     134Ap     2.201695    65App    2.230488   135Ap     2.248609  
     136Ap     2.276870   137Ap     2.320884   138Ap     2.353632  
     139Ap     2.395260   140Ap     2.458134   141Ap     2.482869  
     142Ap     2.531904    66App    2.580764    67App    2.610831  
     143Ap     2.631603    68App    2.694146   144Ap     2.695792  
     145Ap     2.817839   146Ap     2.843852    69App    2.885458  
     147Ap     2.893930   148Ap     2.904807   149Ap     2.926060  
     150Ap     2.969552   151Ap     2.983079    70App    2.992843  
      71App    3.011078   152Ap     3.033945   153Ap     3.061603  
      72App    3.078352   154Ap     3.124145    73App    3.140665  
      74App    3.161806   155Ap     3.167438    75App    3.190346  
     156Ap     3.217117   157Ap     3.255375   158Ap     3.270964  
      76App    3.297751   159Ap     3.302760    77App    3.303326  
      78App    3.316027    79App    3.330159   160Ap     3.337019  
      80App    3.355307   161Ap     3.361934   162Ap     3.410827  
     163Ap     3.432672   164Ap     3.455325   165Ap     3.472593  
      81App    3.487286    82App    3.539560   166Ap     3.576984  
     167Ap     3.587276    83App    3.618159    84App    3.631366  
     168Ap     3.632148    85App    3.659139   169Ap     3.668593  
     170Ap     3.673380    86App    3.736041   171Ap     3.738027  
     172Ap     3.799309    87App    3.829024   173Ap     3.839712  
     174Ap     3.878650    88App    3.908466    89App    3.943237  
     175Ap     3.955829   176Ap     3.972163    90App    4.023828  
     177Ap     4.047221    91App    4.050269   178Ap     4.072311  
     179Ap     4.118510    92App    4.125839   180Ap     4.169999  
      93App    4.180228    94App    4.211962   181Ap     4.212538  
      95App    4.218937   182Ap     4.234245    96App    4.245480  
     183Ap     4.263284    97App    4.292386   184Ap     4.305735  
     185Ap     4.341523    98App    4.351040   186Ap     4.380264  
      99App    4.391458   187Ap     4.422263   188Ap     4.431057  
     189Ap     4.438818   100App    4.455775   190Ap     4.473863  
     191Ap     4.509335   192Ap     4.554182   193Ap     4.582360  
     194Ap     4.586131   195Ap     4.614623   196Ap     4.641131  
     101App    4.672197   197Ap     4.747901   198Ap     4.828062  
     199Ap     4.897020   200Ap     4.923165   201Ap     4.947837  
     102App    4.978345   202Ap     4.982108   103App    4.989295  
     104App    5.016938   203Ap     5.017366   105App    5.040484  
     204Ap     5.075452   106App    5.095220   205Ap     5.120652  
     107App    5.153396   108App    5.202628   206Ap     5.248260  
     109App    5.272875   207Ap     5.282607   208Ap     5.356962  
     209Ap     5.391992   110App    5.400199   111App    5.401295  
     210Ap     5.460609   211Ap     5.500156   112App    5.517297  
     212Ap     5.561127   113App    5.572165   213Ap     5.581234  
     114App    5.612263   214Ap     5.640943   215Ap     5.678701  
     115App    5.744693   216Ap     5.777815   116App    5.798447  
     217Ap     5.822886   117App    5.854425   118App    5.870788  
     218Ap     5.884798   219Ap     5.949358   220Ap     6.000840  
     119App    6.017950   221Ap     6.034999   120App    6.085565  
     222Ap     6.113856   223Ap     6.154925   224Ap     6.181632  
     225Ap     6.329507   226Ap     6.449666   227Ap     6.612141  
     228Ap     6.739660   229Ap     6.830668   230Ap     6.983279  
     231Ap     7.072967   232Ap     7.154525   233Ap     7.194890  
     234Ap     7.322835   121App    9.995979   235Ap    10.033304  
     122App   10.042989   236Ap    10.046200   123App   10.046424  
     237Ap    10.064989   124App   10.100144   238Ap    10.125344  
     239Ap    10.196877   240Ap    10.422153   125App   12.523627  
     241Ap    12.549757   126App   12.575074   242Ap    12.642919  
     243Ap    12.874870   244Ap    17.230374   245Ap    24.423757  
     246Ap    24.736054   247Ap    34.029343   248Ap    34.110677  
     249Ap    34.558151   127App   83.986932   250Ap    84.027594  
     251Ap    84.295648   252Ap    88.494595   253Ap   289.170947  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66385139050843

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.5000679091039046
    Two-Electron Energy =                 266.3931846342680956
    Total Energy =                       -243.6638513905084551



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0093      Y:     0.5641      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0093      Y:     0.5641      Z:     0.0000     Total:     0.5642

  Dipole Moment: [D]
     X:     0.0235      Y:     1.4338      Z:     0.0000     Total:     1.4340


*** tstop() called on g1 at Wed Mar 13 12:38:08 2019
Module time:
	user time   =     104.28 seconds =       1.74 minutes
	system time =       0.72 seconds =       0.01 minutes
	total time  =         36 seconds =       0.60 minutes
Total time:
	user time   =     205.09 seconds =       3.42 minutes
	system time =       1.62 seconds =       0.03 minutes
	total time  =         73 seconds =       1.22 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:38:08 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6638513905084267 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393223730840113 [Eh]
	 Opposite-Spin Energy      =      -0.8069103072572003 [Eh]
	 Correlation Energy        =      -1.0462326803412116 [Eh]
	 Total Energy              =    -244.7100840708496321 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797741243613371 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682923687086402 [Eh]
	 SCS Correlation Energy    =      -1.0480664930699772 [Eh]
	 SCS Total Energy          =    -244.7119178835783941 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:38:12 2019
Module time:
	user time   =      10.80 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     215.89 seconds =       3.60 minutes
	system time =       1.97 seconds =       0.03 minutes
	total time  =         77 seconds =       1.28 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71008407084963)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:38:12 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -0.917285741406     4.288156019511     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.30156  B =      0.00657  C =      0.00644 [cm^-1]
  Rotational constants: A =   9040.52434  B =    196.93953  C =    192.98414 [MHz]
  Nuclear repulsion =  323.834106969996981

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7604462619E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.42246489712915   -2.88422e+02   2.65582e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -427.71626678284076   -1.39294e+02   2.55083e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -402.18802041014715    2.55282e+01   2.27780e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -492.30044553200742   -9.01124e+01   1.37887e-01 DIIS
   @DF-RHF iter   4:  -435.63229415123391    5.66682e+01   1.19894e-01 DIIS
   @DF-RHF iter   5:  -513.16488752648399   -7.75326e+01   9.35853e-02 DIIS
   @DF-RHF iter   6:  -531.68070239138353   -1.85158e+01   4.73156e-02 DIIS
   @DF-RHF iter   7:  -539.59969723201550   -7.91899e+00   1.92902e-02 DIIS
   @DF-RHF iter   8:  -540.19214624927736   -5.92449e-01   4.66323e-03 DIIS
   @DF-RHF iter   9:  -540.22004236345981   -2.78961e-02   2.58076e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.23464306048982   -1.46007e-02   5.65811e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.23465845019450   -1.53897e-05   1.49907e-07 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.23465845028943   -9.49285e-11   7.72052e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.658815     2Ap   -15.642353     3Ap   -15.601398  
       4Ap   -11.446778     5Ap   -11.340679     6Ap    -7.594444  
       7Ap    -5.444305     8Ap    -5.442659     1App   -5.441874  
       9Ap    -2.138597    10Ap    -2.137850     2App   -2.137015  
       3App   -2.135654    11Ap    -2.135593    12Ap    -1.376626  
      13Ap    -1.247570    14Ap    -1.212769    15Ap    -1.013941  
      16Ap    -0.895672    17Ap    -0.829066    18Ap    -0.803160  
      19Ap    -0.750863    20Ap    -0.715325     4App   -0.698652  
      21Ap    -0.692959    22Ap    -0.663514    23Ap    -0.619699  
       5App   -0.614068     6App   -0.473166     7App   -0.444571  
      24Ap    -0.271705    25Ap    -0.264807     8App   -0.260681  

    Virtual:                                                              

      26Ap     0.114127    27Ap     0.137699     9App    0.152830  
      28Ap     0.176804    29Ap     0.202197    10App    0.219301  
      30Ap     0.222194    31Ap     0.247757    32Ap     0.282138  
      33Ap     0.356348    34Ap     0.386993    35Ap     0.463125  
      36Ap     0.465943    37Ap     0.504510    38Ap     0.562564  
      11App    0.579683    39Ap     0.622075    40Ap     0.633691  
      12App    0.654913    41Ap     0.661228    42Ap     0.677529  
      13App    0.688766    43Ap     0.694148    44Ap     0.711392  
      14App    0.711441    15App    0.733340    45Ap     0.734808  
      46Ap     0.762643    47Ap     0.792382    48Ap     0.806650  
      49Ap     0.818959    16App    0.828146    50Ap     0.852644  
      51Ap     0.879477    52Ap     0.921673    53Ap     0.956834  
      17App    0.967249    18App    1.013429    54Ap     1.026919  
      55Ap     1.049964    19App    1.070537    56Ap     1.080212  
      57Ap     1.142340    58Ap     1.197007    59Ap     1.268091  
      60Ap     1.318780    20App    1.333963    61Ap     1.345789  
      21App    1.440798    62Ap     1.454850    22App    1.483426  
      23App    1.538267    63Ap     1.552255    24App    1.555084  
      64Ap     1.591782    65Ap     1.634499    25App    1.720551  
      26App    1.788390    66Ap     1.900303    67Ap     1.969653  
      27App    1.971059    68Ap     2.002290    28App    2.032885  
      69Ap     2.066149    70Ap     2.107701    29App    2.108795  
      71Ap     2.115166    72Ap     2.155965    30App    2.185489  
      73Ap     2.213716    74Ap     2.236857    75Ap     2.274575  
      76Ap     2.342951    77Ap     2.435214    78Ap     2.450529  
      31App    2.535361    79Ap     2.580336    80Ap     2.623577  
      81Ap     2.638710    82Ap     2.699368    32App    2.745825  
      83Ap     2.797546    33App    2.817667    34App    2.845461  
      35App    2.914325    84Ap     2.915781    36App    3.069420  
      37App    3.129701    85Ap     3.187506    38App    3.232656  
      86Ap     3.258785    87Ap     3.308475    88Ap     3.357278  
      89Ap     3.419998    90Ap     3.533525    91Ap     3.551571  
      92Ap     3.568856    93Ap     3.968958    94Ap     4.033705  
      39App   19.278530    95Ap    19.329803    96Ap    19.488753  
      97Ap    56.622006  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.23465845028943

   => Energetics <=

    Nuclear Repulsion Energy =            323.8341069699969808
    One-Electron Energy =               -1491.8438701021291308
    Two-Electron Energy =                 627.7751046818426630
    Total Energy =                       -540.2346584502894302


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -0.917285741406     4.288156019511     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.30156  B =      0.00657  C =      0.00644 [cm^-1]
  Rotational constants: A =   9040.52434  B =    196.93953  C =    192.98414 [MHz]
  Nuclear repulsion =  323.834106969996981

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.2757768498E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.37377316967388   -5.40374e+02   1.34640e-02 
   @DF-RHF iter   1:  -540.52346233032767   -1.49689e-01   4.44150e-04 
   @DF-RHF iter   2:  -540.52495813399116   -1.49580e-03   9.06197e-05 DIIS
   @DF-RHF iter   3:  -540.52508328170779   -1.25148e-04   3.93251e-05 DIIS
   @DF-RHF iter   4:  -540.52510266387890   -1.93822e-05   9.85395e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.52510554144146   -2.87756e-06   5.55249e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.52510554144203   -5.68434e-13   9.46762e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.655205     2Ap   -15.639286     3Ap   -15.599006  
       4Ap   -11.441751     5Ap   -11.331312     6Ap    -7.610145  
       7Ap    -5.458773     8Ap    -5.458442     1App   -5.458072  
       9Ap    -2.153344    10Ap    -2.152882     2App   -2.152444  
       3App   -2.152175    11Ap    -2.152159    12Ap    -1.386510  
      13Ap    -1.258621    14Ap    -1.224615    15Ap    -1.020009  
      16Ap    -0.899723    17Ap    -0.826604    18Ap    -0.806226  
      19Ap    -0.755553    20Ap    -0.714030     4App   -0.696281  
      21Ap    -0.691679    22Ap    -0.660865    23Ap    -0.616882  
       5App   -0.611641     6App   -0.471692     7App   -0.443415  
      24Ap    -0.283843    25Ap    -0.277638     8App   -0.273462  

    Virtual:                                                              

      26Ap     0.028055    27Ap     0.052159    28Ap     0.070852  
       9App    0.083903    29Ap     0.084019    30Ap     0.092354  
      31Ap     0.098077    10App    0.116177    32Ap     0.120153  
      11App    0.124410    33Ap     0.127830    12App    0.156394  
      34Ap     0.168268    35Ap     0.169112    36Ap     0.176976  
      13App    0.190537    37Ap     0.200263    14App    0.206354  
      38Ap     0.218511    15App    0.222266    39Ap     0.230027  
      40Ap     0.237327    16App    0.239228    41Ap     0.250559  
      42Ap     0.255877    43Ap     0.263435    44Ap     0.273958  
      17App    0.275139    45Ap     0.283505    18App    0.289801  
      46Ap     0.290782    47Ap     0.301025    19App    0.316148  
      48Ap     0.324229    49Ap     0.337406    20App    0.342659  
      50Ap     0.344014    51Ap     0.347525    21App    0.357621  
      52Ap     0.363159    22App    0.369612    53Ap     0.381050  
      54Ap     0.386892    55Ap     0.389466    23App    0.397438  
      56Ap     0.407160    57Ap     0.417061    24App    0.419313  
      58Ap     0.429729    25App    0.431705    59Ap     0.443859  
      60Ap     0.447235    26App    0.452187    61Ap     0.467109  
      27App    0.469017    62Ap     0.472555    63Ap     0.486656  
      64Ap     0.490515    28App    0.496191    65Ap     0.503294  
      66Ap     0.517330    67Ap     0.521650    68Ap     0.537186  
      69Ap     0.542283    29App    0.547934    70Ap     0.563765  
      30App    0.568534    71Ap     0.569140    31App    0.587485  
      72Ap     0.588547    73Ap     0.591420    74Ap     0.613565  
      32App    0.627431    75Ap     0.628868    33App    0.643438  
      76Ap     0.649432    77Ap     0.660230    34App    0.666051  
      78Ap     0.673892    35App    0.689973    79Ap     0.705149  
      80Ap     0.725253    81Ap     0.733730    36App    0.749357  
      82Ap     0.756570    37App    0.768479    83Ap     0.781426  
      84Ap     0.794716    85Ap     0.816532    38App    0.821333  
      86Ap     0.848277    87Ap     0.857679    39App    0.863251  
      88Ap     0.878684    89Ap     0.888241    40App    0.904670  
      90Ap     0.919260    41App    0.928611    91Ap     0.930953  
      92Ap     0.943353    93Ap     0.975292    94Ap     1.004011  
      95Ap     1.027141    96Ap     1.037833    42App    1.054149  
      97Ap     1.068082    43App    1.092981    98Ap     1.103238  
      44App    1.117927    99Ap     1.119102   100Ap     1.133441  
     101Ap     1.153160    45App    1.172416   102Ap     1.174120  
     103Ap     1.187516    46App    1.196879    47App    1.200133  
     104Ap     1.202568   105Ap     1.214198    48App    1.234550  
      49App    1.246401    50App    1.252950   106Ap     1.253751  
     107Ap     1.254561   108Ap     1.267923   109Ap     1.289886  
      51App    1.292047   110Ap     1.327089   111Ap     1.338107  
      52App    1.348826    53App    1.358643   112Ap     1.364031  
     113Ap     1.371836    54App    1.394096   114Ap     1.401073  
     115Ap     1.449832   116Ap     1.451020    55App    1.454641  
     117Ap     1.496915    56App    1.511028   118Ap     1.525174  
     119Ap     1.534344    57App    1.580259   120Ap     1.581234  
     121Ap     1.603835   122Ap     1.627931   123Ap     1.641107  
     124Ap     1.652446   125Ap     1.694160    58App    1.695208  
      59App    1.698690   126Ap     1.730120   127Ap     1.747889  
     128Ap     1.750440   129Ap     1.768514    60App    1.774462  
     130Ap     1.814413    61App    1.827678   131Ap     1.853939  
      62App    1.863966    63App    1.890261   132Ap     1.892219  
     133Ap     1.947750    64App    1.948656   134Ap     1.979767  
      65App    2.004852   135Ap     2.038779    66App    2.055648  
     136Ap     2.060078   137Ap     2.101439    67App    2.128079  
     138Ap     2.132434   139Ap     2.147357   140Ap     2.183562  
     141Ap     2.208505   142Ap     2.280522    68App    2.295339  
     143Ap     2.387061   144Ap     2.466149   145Ap     2.489267  
     146Ap     2.536335   147Ap     2.600460   148Ap     2.615439  
     149Ap     2.665540    69App    2.728922   150Ap     2.763496  
      70App    2.771957    71App    2.822552   151Ap     2.937707  
     152Ap     2.973346    72App    2.999530   153Ap     3.030132  
     154Ap     3.038564   155Ap     3.048569   156Ap     3.094234  
      73App    3.101640   157Ap     3.114131    74App    3.147494  
     158Ap     3.172914   159Ap     3.200128    75App    3.220778  
      76App    3.254666   160Ap     3.263123    77App    3.284007  
     161Ap     3.307404    78App    3.332561   162Ap     3.344361  
     163Ap     3.396404   164Ap     3.412759    79App    3.428240  
     165Ap     3.433850    80App    3.447322    81App    3.455315  
     166Ap     3.471271    82App    3.479704   167Ap     3.498076  
      83App    3.506440   168Ap     3.543855   169Ap     3.566482  
     170Ap     3.581186    84App    3.593298   171Ap     3.602983  
      85App    3.606274   172Ap     3.612417    86App    3.614350  
      87App    3.630175   173Ap     3.649579   174Ap     3.686272  
      88App    3.693467   175Ap     3.730734   176Ap     3.739784  
      89App    3.761048    90App    3.774486   177Ap     3.786449  
     178Ap     3.801418   179Ap     3.807158    91App    3.827816  
     180Ap     3.842315    92App    3.862181   181Ap     3.897255  
     182Ap     3.939170    93App    3.969016   183Ap     3.998894  
     184Ap     4.029912    94App    4.064847   185Ap     4.095667  
      95App    4.098697   186Ap     4.136942    96App    4.153653  
     187Ap     4.191471    97App    4.216859   188Ap     4.228715  
     189Ap     4.261905    98App    4.267751    99App    4.299546  
     190Ap     4.317084   191Ap     4.347554   100App    4.355212  
     192Ap     4.359330   101App    4.373680   102App    4.410789  
     193Ap     4.416227   103App    4.425795   194Ap     4.467141  
     104App    4.495862   195Ap     4.499691   105App    4.521491  
     196Ap     4.556005   197Ap     4.564495   106App    4.568804  
     198Ap     4.575089   199Ap     4.616618   200Ap     4.657921  
     201Ap     4.687490   202Ap     4.716641   203Ap     4.720404  
     204Ap     4.754079   205Ap     4.777487   107App    4.785433  
     206Ap     4.892426   207Ap     4.959009   208Ap     5.025873  
     209Ap     5.054960   210Ap     5.090939   211Ap     5.117371  
     108App    5.129842   109App    5.150902   110App    5.152480  
     212Ap     5.160667   111App    5.183282   213Ap     5.224367  
     214Ap     5.248505   112App    5.257051   215Ap     5.274093  
     113App    5.298916   114App    5.332263   216Ap     5.383623  
     115App    5.393564   217Ap     5.420519   218Ap     5.508189  
     219Ap     5.527279   116App    5.539622   117App    5.551401  
     220Ap     5.589476   221Ap     5.635850   118App    5.658244  
     119App    5.681465   222Ap     5.700090   223Ap     5.724200  
     120App    5.746804   224Ap     5.767892   225Ap     5.819510  
     121App    5.896916   226Ap     5.917178   122App    5.943208  
     227Ap     5.966814   123App    5.980052   228Ap     6.013769  
     124App    6.022080   229Ap     6.107925   230Ap     6.150230  
     125App    6.180396   231Ap     6.187573   126App    6.235065  
     232Ap     6.252536   233Ap     6.296299   234Ap     6.340405  
     235Ap     6.483458   236Ap     6.592896   237Ap     6.761869  
     238Ap     6.888803   239Ap     6.989224   240Ap     7.141857  
     241Ap     7.227183   242Ap     7.312168   243Ap     7.366616  
     244Ap     7.479426   245Ap    24.575717   246Ap    24.846423  
     247Ap    34.181978   248Ap    34.268876   249Ap    34.715237  
     127App   35.364904   250Ap    35.399741   251Ap    35.634211  
     252Ap    43.962893   253Ap   118.899809  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52510554144203

   => Energetics <=

    Nuclear Repulsion Energy =            323.8341069699969808
    One-Electron Energy =               -1492.0498489464284830
    Two-Electron Energy =                 627.6906364349894147
    Total Energy =                       -540.5251055414420307



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -43.3355      Y:   202.5860      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    44.6711      Y:  -208.2944      Z:     0.0000

  Dipole Moment: [e a0]
     X:     1.3356      Y:    -5.7084      Z:     0.0000     Total:     5.8625

  Dipole Moment: [D]
     X:     3.3948      Y:   -14.5092      Z:     0.0000     Total:    14.9011


*** tstop() called on g1 at Wed Mar 13 12:38:47 2019
Module time:
	user time   =     111.71 seconds =       1.86 minutes
	system time =       1.09 seconds =       0.02 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =     327.61 seconds =       5.46 minutes
	system time =       3.06 seconds =       0.05 minutes
	total time  =        112 seconds =       1.87 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:38:47 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5251055414420307 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4617770812442407 [Eh]
	 Opposite-Spin Energy      =      -1.2009902913687536 [Eh]
	 Correlation Energy        =      -1.6627673726129943 [Eh]
	 Total Energy              =    -542.1878729140549922 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1539256937480802 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4411883496425042 [Eh]
	 SCS Correlation Energy    =      -1.5951140433905844 [Eh]
	 SCS Total Energy          =    -542.1202195848326255 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:38:52 2019
Module time:
	user time   =      13.93 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     341.54 seconds =       5.69 minutes
	system time =       3.49 seconds =       0.06 minutes
	total time  =        117 seconds =       1.95 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18787291405499)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.051234940933        0.000000000000        0.000000000000
        2     -542.187872914055      -85.741626194509      -85.741626194509

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 2.0   -85.741626
Molecule: Setting geometry variable R to 2.100000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:38:52 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -0.968620378476     4.373974170487     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.30049  B =      0.00631  C =      0.00619 [cm^-1]
  Rotational constants: A =   9008.48764  B =    189.09729  C =    185.43420 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7630024594E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96868848707657   -3.09687e+01   2.61811e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -169.98235803355408   -1.39014e+02   2.81439e-01 
   @DF-RHF iter   2:  -290.07183562010096   -1.20089e+02   1.54241e-01 DIIS
   @DF-RHF iter   3:  -295.31257942108903   -5.24074e+00   3.11186e-02 DIIS
   @DF-RHF iter   4:  -296.68632861578430   -1.37375e+00   7.34648e-03 DIIS
   @DF-RHF iter   5:  -296.72483071365536   -3.85021e-02   1.30138e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72688240113484   -2.05169e-03   1.45681e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72688335438397   -9.53249e-07   1.40063e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72688335438517   -1.19371e-12   8.73732e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.438066     2Ap    -5.286591     3Ap    -5.286401  
       1App   -5.286304     4Ap    -1.980120     5Ap    -1.980083  
       2App   -1.980000     3App   -1.979797     6Ap    -1.979784  
       7Ap    -0.584608     4App   -0.106118     8Ap    -0.105854  
       9Ap    -0.105114  

    Virtual:                                                              

      10Ap     0.179087    11Ap     0.259469    12Ap     0.262978  
       5App    0.320574    13Ap     0.344167    14Ap     0.359713  
      15Ap     0.390890    16Ap     0.443367    17Ap     0.485584  
       6App    0.511876    18Ap     0.529473    19Ap     0.565553  
      20Ap     0.602680     7App    0.607559    21Ap     0.652757  
      22Ap     0.708953    23Ap     0.735222     8App    0.747265  
      24Ap     0.770297     9App    0.787921    25Ap     0.808809  
      26Ap     0.827938    10App    0.839396    27Ap     0.850274  
      28Ap     0.880311    11App    0.888980    12App    0.893585  
      29Ap     0.896518    30Ap     0.926440    31Ap     0.957499  
      13App    0.974198    32Ap     1.038443    33Ap     1.083920  
      34Ap     1.133459    35Ap     1.168607    36Ap     1.222505  
      37Ap     1.305030    38Ap     1.341097    39Ap     1.381570  
      14App    1.605082    40Ap     1.686616    41Ap     1.783898  
      42Ap     1.846010    43Ap     1.858350    44Ap     1.903375  
      45Ap     1.917248    46Ap     1.975541    15App    2.024494  
      47Ap     2.079923    48Ap     2.161426    16App    2.171666  
      49Ap     2.197706    17App    2.221293    18App    2.235356  
      19App    2.262602    50Ap     2.287645    20App    2.304032  
      51Ap     2.364756    52Ap     2.390641    21App    2.421226  
      53Ap     2.449324    54Ap     2.469764    22App    2.497366  
      55Ap     2.516650    56Ap     2.541377    23App    2.578582  
      57Ap     2.689002    58Ap     2.762092    59Ap     2.776393  
      24App    2.808922    60Ap     2.834216    61Ap     2.948018  
      25App    2.953147    26App    2.984145    62Ap     3.077933  
      63Ap     3.098276    64Ap     3.170230    27App    3.205943  
      65Ap     3.253895    66Ap     3.313862    67Ap     3.327482  
      68Ap     3.414923    69Ap     3.450951    28App    3.526750  
      70Ap     3.543394    71Ap     3.605209    72Ap     3.684251  
      73Ap     3.971701    29App    4.046133    30App    4.069959  
      31App    4.112630    32App    4.150445    33App    4.201191  
      34App    4.251627    35App    4.325835    74Ap     4.384205  
      75Ap     4.453418    36App    4.470895    37App    4.487580  
      76Ap     4.495565    77Ap     4.547503    78Ap     4.712019  
      79Ap     4.891618    80Ap     4.977352    81Ap     5.089680  
      82Ap     5.150475    38App    5.252144    83Ap     5.280986  
      84Ap     5.521013    85Ap     5.921045    86Ap     6.307996  
      87Ap     6.340511    88Ap     6.445719    89Ap     6.453506  
      39App   19.432389    90Ap    19.471767    91Ap    19.559491  
      92Ap    19.610283    93Ap    19.747709    94Ap    26.776192  
      95Ap    26.953195    96Ap    27.080979    97Ap    56.768367  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72688335438517

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2560877263706516
    Two-Electron Energy =                 228.5292043719855428
    Total Energy =                       -296.7268833543851088


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -0.968620378476     4.373974170487     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.30049  B =      0.00631  C =      0.00619 [cm^-1]
  Rotational constants: A =   9008.48764  B =    189.09729  C =    185.43420 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.2857432001E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73134284255906   -2.96731e+02   1.16017e-03 
   @DF-RHF iter   1:  -296.74241625318507   -1.10734e-02   1.56702e-04 
   @DF-RHF iter   2:  -296.74342833452414   -1.01208e-03   4.94642e-05 DIIS
   @DF-RHF iter   3:  -296.74356620482598   -1.37870e-04   1.41236e-05 DIIS
   @DF-RHF iter   4:  -296.74357078867797   -4.58385e-06   4.48054e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74357152186872   -7.33191e-07   3.35116e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357152186872    0.00000e+00   2.91768e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464585     2Ap    -5.312770     1App   -5.312769  
       3Ap    -5.312768     4Ap    -2.006670     2App   -2.006669  
       5Ap    -2.006669     6Ap    -2.006663     3App   -2.006662  
       7Ap    -0.607661     4App   -0.126059     8Ap    -0.126036  
       9Ap    -0.126017  

    Virtual:                                                              

      10Ap     0.120152    11Ap     0.169840    12Ap     0.174560  
      13Ap     0.178476     5App    0.182602    14Ap     0.188318  
       6App    0.212768    15Ap     0.232210    16Ap     0.237231  
      17Ap     0.240747    18Ap     0.262053     7App    0.272718  
      19Ap     0.290298     8App    0.298931    20Ap     0.307701  
      21Ap     0.313347    22Ap     0.329251     9App    0.331904  
      23Ap     0.336765    10App    0.349164    24Ap     0.356027  
      11App    0.367541    25Ap     0.368844    26Ap     0.375190  
      27Ap     0.382438    28Ap     0.387786    12App    0.395660  
      29Ap     0.400265    13App    0.412176    30Ap     0.438644  
      31Ap     0.441996    14App    0.445055    32Ap     0.446565  
      33Ap     0.464923    34Ap     0.468330    15App    0.473687  
      16App    0.488184    35Ap     0.491385    36Ap     0.496320  
      17App    0.502154    37Ap     0.512671    18App    0.524865  
      38Ap     0.541431    39Ap     0.549145    19App    0.553256  
      40Ap     0.554444    41Ap     0.565369    20App    0.565496  
      42Ap     0.568865    43Ap     0.593045    21App    0.598169  
      44Ap     0.605062    45Ap     0.611253    46Ap     0.612891  
      22App    0.623795    47Ap     0.634679    23App    0.649071  
      48Ap     0.649369    49Ap     0.656911    50Ap     0.664347  
      51Ap     0.679729    52Ap     0.698550    53Ap     0.703766  
      24App    0.707108    25App    0.722028    54Ap     0.731722  
      26App    0.733244    55Ap     0.750595    27App    0.760795  
      56Ap     0.776709    28App    0.790342    57Ap     0.800962  
      29App    0.808564    58Ap     0.820870    59Ap     0.826566  
      60Ap     0.829735    30App    0.832487    61Ap     0.846175  
      31App    0.855797    62Ap     0.858559    63Ap     0.879334  
      64Ap     0.889130    65Ap     0.908484    32App    0.918944  
      66Ap     0.921537    33App    0.949187    67Ap     0.949600  
      68Ap     0.955549    34App    0.959747    69Ap     0.962884  
      70Ap     1.010031    71Ap     1.039655    72Ap     1.052565  
      35App    1.067392    73Ap     1.082231    74Ap     1.086682  
      75Ap     1.128653    76Ap     1.137711    36App    1.142535  
      77Ap     1.161381    78Ap     1.229443    79Ap     1.268061  
      80Ap     1.305302    81Ap     1.324565    37App    1.344944  
      38App    1.371520    82Ap     1.383691    83Ap     1.386223  
      39App    1.388160    40App    1.393704    84Ap     1.405534  
      85Ap     1.413352    41App    1.422454    86Ap     1.432384  
      42App    1.442941    87Ap     1.448317    43App    1.476120  
      88Ap     1.481989    89Ap     1.505352    44App    1.512970  
      90Ap     1.518375    91Ap     1.531320    45App    1.543018  
      92Ap     1.549762    46App    1.579090    93Ap     1.584464  
      94Ap     1.603436    95Ap     1.616873    47App    1.622334  
      96Ap     1.629871    97Ap     1.640072    48App    1.659244  
      98Ap     1.670303    99Ap     1.679863    49App    1.682456  
      50App    1.702785   100Ap     1.709399   101Ap     1.719196  
     102Ap     1.724284    51App    1.739806    52App    1.747433  
     103Ap     1.754574   104Ap     1.770684   105Ap     1.778627  
      53App    1.790544   106Ap     1.801862   107Ap     1.829222  
      54App    1.850658   108Ap     1.873806   109Ap     1.877563  
     110Ap     1.893538   111Ap     1.916059    55App    1.928601  
     112Ap     1.931847   113Ap     1.968898    56App    1.978740  
     114Ap     1.993609   115Ap     2.036198    57App    2.036245  
      58App    2.056012   116Ap     2.061639   117Ap     2.083348  
      59App    2.102503   118Ap     2.125424   119Ap     2.151626  
     120Ap     2.179707    60App    2.190563   121Ap     2.218032  
     122Ap     2.233704   123Ap     2.280945    61App    2.293721  
      62App    2.310086   124Ap     2.378104   125Ap     2.451574  
     126Ap     2.461968    63App    2.491479   127Ap     2.527575  
      64App    2.537279   128Ap     2.583211   129Ap     2.610149  
     130Ap     2.644612   131Ap     2.693026    65App    2.725040  
      66App    2.781811   132Ap     2.833729   133Ap     2.877804  
     134Ap     2.911065   135Ap     3.009298   136Ap     3.031519  
     137Ap     3.176282   138Ap     3.226272   139Ap     3.291978  
     140Ap     3.354300   141Ap     3.407846   142Ap     3.627273  
     143Ap     3.648026    67App    3.713735    68App    3.749890  
     144Ap     3.752676    69App    3.755057   145Ap     3.765712  
      70App    3.788588    71App    3.796969   146Ap     3.802834  
      72App    3.856727   147Ap     3.861847   148Ap     3.921170  
      73App    3.963338    74App    3.976459   149Ap     3.985718  
      75App    3.993904    76App    4.021315   150Ap     4.044710  
      77App    4.058451   151Ap     4.061462    78App    4.111989  
      79App    4.118112   152Ap     4.143047   153Ap     4.164391  
     154Ap     4.196815   155Ap     4.250580    80App    4.276900  
     156Ap     4.296993   157Ap     4.315401   158Ap     4.321860  
     159Ap     4.346887    81App    4.364117    82App    4.441597  
      83App    4.456739   160Ap     4.456941    84App    4.501872  
     161Ap     4.503166   162Ap     4.504576   163Ap     4.555266  
      85App    4.596454   164Ap     4.605871   165Ap     4.651120  
      86App    4.681017    87App    4.705836   166Ap     4.711641  
     167Ap     4.734793    88App    4.741084    89App    4.765230  
     168Ap     4.771788    90App    4.799885   169Ap     4.811779  
     170Ap     4.822899    91App    4.841774   171Ap     4.851557  
     172Ap     4.869722    92App    4.897816    93App    4.915471  
     173Ap     4.915555   174Ap     4.927436    94App    4.932578  
     175Ap     4.961478    95App    4.964768    96App    4.974921  
      97App    4.986221   176Ap     4.990679   177Ap     5.010174  
     178Ap     5.016313    98App    5.022230    99App    5.042547  
     179Ap     5.078005   180Ap     5.098018   100App    5.108654  
     181Ap     5.129997   182Ap     5.147747   183Ap     5.172052  
     101App    5.185477   102App    5.230796   184Ap     5.250253  
     185Ap     5.276074   186Ap     5.302580   103App    5.322557  
     187Ap     5.329261   188Ap     5.350956   189Ap     5.379594  
     190Ap     5.399635   191Ap     5.421454   192Ap     5.499755  
     104App    5.523362   193Ap     5.533779   194Ap     5.552707  
     195Ap     5.611632   196Ap     5.668897   197Ap     5.728765  
     198Ap     5.751334   199Ap     5.842629   200Ap     5.903081  
     201Ap     5.933510   202Ap     5.990346   105App    6.008571  
     203Ap     6.014723   106App    6.130440   204Ap     6.191481  
     205Ap     6.248388   206Ap     6.275866   107App    6.290563  
     108App    6.378101   207Ap     6.410619   109App    6.457179  
     110App    6.522260   111App    6.546203   208Ap     6.566812  
     112App    6.588656   209Ap     6.636864   210Ap     6.687753  
     113App    6.695848   211Ap     6.837163   114App    6.840917  
     212Ap     6.856816   115App    6.870720   213Ap     6.988242  
     214Ap     7.047175   116App    7.108056   215Ap     7.155764  
     216Ap     7.202461   117App    7.301751   118App    7.378547  
     119App    7.392181   217Ap     7.407195   120App    7.442897  
     121App    7.504482   122App    7.515371   218Ap     7.516674  
     123App    7.602024   124App    7.659064   219Ap     7.680668  
     220Ap     7.760914   125App    7.794352   221Ap     7.914853  
     126App    7.932803   222Ap     7.976698   223Ap     8.006127  
     224Ap     8.129435   225Ap     8.173370   226Ap     8.253463  
     227Ap     8.391415   228Ap     8.464882   229Ap     8.785959  
     230Ap     8.838095   231Ap     8.918389   232Ap     8.954640  
     233Ap     9.056022   234Ap     9.529280   235Ap     9.538916  
     236Ap     9.612293   237Ap     9.646054   238Ap     9.891999  
     239Ap     9.922839   240Ap    11.515693   241Ap    11.746953  
     242Ap    15.019423   243Ap    15.082389   244Ap    15.439549  
     127App   35.507638   245Ap    35.537546   246Ap    35.763388  
     247Ap    44.087356   248Ap    67.447934   249Ap    67.598590  
     250Ap    94.785395   251Ap    94.869287   252Ap    95.340305  
     253Ap   119.039424  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357152186872

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6431446292324381
    Two-Electron Energy =                 227.8995731073637216
    Total Energy =                       -296.7435715218687164



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -45.7607      Y:   206.6403      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    47.5909      Y:  -214.9062      Z:     0.0000

  Dipole Moment: [e a0]
     X:     1.8302      Y:    -8.2659      Z:     0.0000     Total:     8.4661

  Dipole Moment: [D]
     X:     4.6519      Y:   -21.0097      Z:     0.0000     Total:    21.5186


*** tstop() called on g1 at Wed Mar 13 12:39:22 2019
Module time:
	user time   =      90.42 seconds =       1.51 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =     432.37 seconds =       7.21 minutes
	system time =       4.05 seconds =       0.07 minutes
	total time  =        147 seconds =       2.45 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:39:22 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435715218687164 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2128216575560498 [Eh]
	 Opposite-Spin Energy      =      -0.3840167291665380 [Eh]
	 Correlation Energy        =      -0.5968383867225877 [Eh]
	 Total Energy              =    -297.3404099085913117 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709405525186833 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4608200749998456 [Eh]
	 SCS Correlation Energy    =      -0.5317606275185288 [Eh]
	 SCS Total Energy          =    -297.2753321493872249 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:39:26 2019
Module time:
	user time   =       9.75 seconds =       0.16 minutes
	system time =       0.27 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     442.12 seconds =       7.37 minutes
	system time =       4.32 seconds =       0.07 minutes
	total time  =        151 seconds =       2.52 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34040990859131)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:39:26 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -0.968620378476     4.373974170487     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.30049  B =      0.00631  C =      0.00619 [cm^-1]
  Rotational constants: A =   9008.48764  B =    189.09729  C =    185.43420 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7630024594E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.08688080757801   -2.41087e+02   8.39831e-02 
   @DF-RHF iter   1:  -243.22983910251855   -2.14296e+00   1.04208e-02 
   @DF-RHF iter   2:  -243.36132585369057   -1.31487e-01   4.27572e-03 DIIS
   @DF-RHF iter   3:  -243.38523935049932   -2.39135e-02   1.01119e-03 DIIS
   @DF-RHF iter   4:  -243.38750713985849   -2.26779e-03   2.53657e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38768328534113   -1.76145e-04   8.28607e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38768328718129   -1.84016e-09   4.54737e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793908     2Ap   -15.792229     3Ap   -15.792190  
       4Ap   -11.601166     5Ap   -11.447543     6Ap    -1.525520  
       7Ap    -1.389903     8Ap    -1.375787     9Ap    -1.136133  
      10Ap    -1.037915    11Ap    -0.980018    12Ap    -0.940739  
      13Ap    -0.865220    14Ap    -0.861629     1App   -0.828003  
      15Ap    -0.801348     2App   -0.746820    16Ap    -0.727937  
       3App   -0.623850     4App   -0.594463  

    Virtual:                                                              

      17Ap    -0.026082     5App    0.006088    18Ap     0.013383  
      19Ap     0.021440    20Ap     0.047064    21Ap     0.066092  
      22Ap     0.108065     6App    0.116308    23Ap     0.117762  
      24Ap     0.123285     7App    0.126107    25Ap     0.166009  
      26Ap     0.184021    27Ap     0.221545    28Ap     0.306426  
      29Ap     0.332473    30Ap     0.342602    31Ap     0.377942  
       8App    0.470454    32Ap     0.495216    33Ap     0.522181  
       9App    0.534225    34Ap     0.543137    35Ap     0.562662  
      36Ap     0.567359    37Ap     0.697891    38Ap     0.703235  
      10App    0.723459    39Ap     0.731334    40Ap     0.742132  
      41Ap     0.775883    42Ap     0.800000    11App    0.812747  
      12App    0.831827    43Ap     0.867743    44Ap     0.878349  
      13App    0.916138    45Ap     0.917864    46Ap     0.924081  
      47Ap     0.934201    14App    0.935677    15App    0.942420  
      48Ap     0.980555    49Ap     0.993132    16App    1.045892  
      50Ap     1.048439    51Ap     1.082961    52Ap     1.123826  
      53Ap     1.147615    54Ap     1.194008    17App    1.220579  
      55Ap     1.264010    18App    1.292412    56Ap     1.306164  
      19App    1.314448    20App    1.381853    21App    1.400895  
      57Ap     1.418624    58Ap     1.442377    59Ap     1.515679  
      22App    1.618314    23App    1.666930    60Ap     1.760109  
      61Ap     1.797724    24App    1.850262    62Ap     1.884538  
      25App    1.892048    63Ap     1.933466    26App    1.943201  
      64Ap     1.973552    65Ap     1.985471    66Ap     2.012603  
      27App    2.065972    67Ap     2.071366    68Ap     2.095733  
      69Ap     2.126484    70Ap     2.193533    71Ap     2.282711  
      72Ap     2.330515    28App    2.423597    73Ap     2.434823  
      74Ap     2.446561    75Ap     2.507284    76Ap     2.562686  
      29App    2.596074    77Ap     2.647050    30App    2.657430  
      31App    2.687007    32App    2.779650    78Ap     2.801764  
      33App    2.928053    34App    2.973868    79Ap     3.069338  
      35App    3.115654    80Ap     3.139480    81Ap     3.166116  
      82Ap     3.186820    83Ap     3.270084    84Ap     3.371514  
      85Ap     3.387423    86Ap     3.425223    87Ap     3.814552  
      88Ap     3.874449    36App    7.684845    89Ap     7.703672  
      90Ap     7.753643    91Ap     9.186718    37App   10.113165  
      92Ap    10.114944    38App   10.119097    93Ap    10.140269  
      94Ap    10.376708    39App   53.907959    95Ap    53.988758  
      96Ap    54.205527    97Ap   128.487735  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38768328718129

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9367945370721600
    Two-Electron Energy =                 266.1060793655635166
    Total Energy =                       -243.3876832871812894


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -0.968620378476     4.373974170487     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.30049  B =      0.00631  C =      0.00619 [cm^-1]
  Rotational constants: A =   9008.48764  B =    189.09729  C =    185.43420 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.2857432001E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52184236084395   -2.43522e+02   1.33878e-02 
   @DF-RHF iter   1:  -243.66288788459681   -1.41046e-01   4.22508e-04 
   @DF-RHF iter   2:  -243.66380787277421   -9.19988e-04   7.45714e-05 DIIS
   @DF-RHF iter   3:  -243.66386991153621   -6.20388e-05   2.74788e-05 DIIS
   @DF-RHF iter   4:  -243.66387918871220   -9.27718e-06   6.94868e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66388015821894   -9.69507e-07   1.46584e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66388015821906   -1.13687e-13   8.93848e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789500     2Ap   -15.789418     3Ap   -15.787198  
       4Ap   -11.595707     5Ap   -11.440105     6Ap    -1.535184  
       7Ap    -1.400449     8Ap    -1.387123     9Ap    -1.142961  
      10Ap    -1.041978    11Ap    -0.976944    12Ap    -0.938328  
      13Ap    -0.861684    14Ap    -0.858952     1App   -0.826222  
      15Ap    -0.797578     2App   -0.745532    16Ap    -0.727177  
       3App   -0.622252     4App   -0.592842  

    Virtual:                                                              

      17Ap    -0.083604    18Ap    -0.061479    19Ap    -0.055990  
       5App   -0.050293    20Ap    -0.036665    21Ap    -0.030334  
      22Ap    -0.013515     6App   -0.008971    23Ap    -0.002664  
      24Ap     0.011538     7App    0.018548    25Ap     0.043051  
       8App    0.045376    26Ap     0.045598    27Ap     0.054618  
      28Ap     0.059530     9App    0.064719    10App    0.071820  
      29Ap     0.082657    11App    0.087766    30Ap     0.091585  
      31Ap     0.098401    32Ap     0.109898    12App    0.112790  
      33Ap     0.126529    13App    0.128414    34Ap     0.130640  
      35Ap     0.136247    36Ap     0.147953    14App    0.159123  
      37Ap     0.167015    38Ap     0.170800    15App    0.175636  
      39Ap     0.181289    40Ap     0.187063    41Ap     0.194432  
      16App    0.194987    42Ap     0.210566    17App    0.216949  
      43Ap     0.224336    44Ap     0.233029    45Ap     0.237428  
      18App    0.252456    19App    0.258758    46Ap     0.258900  
      47Ap     0.272684    48Ap     0.278888    49Ap     0.283763  
      20App    0.285449    50Ap     0.310325    21App    0.313078  
      51Ap     0.319580    52Ap     0.330252    53Ap     0.333425  
      22App    0.340419    23App    0.353830    54Ap     0.356873  
      55Ap     0.369179    56Ap     0.370190    57Ap     0.383758  
      24App    0.390644    58Ap     0.394177    59Ap     0.397996  
      25App    0.410323    60Ap     0.420422    61Ap     0.428013  
      62Ap     0.445701    26App    0.451436    63Ap     0.452910  
      64Ap     0.461717    65Ap     0.469533    27App    0.490641  
      66Ap     0.503601    67Ap     0.505552    28App    0.521437  
      68Ap     0.530391    69Ap     0.535503    29App    0.547703  
      70Ap     0.552034    30App    0.555393    71Ap     0.565540  
      72Ap     0.578112    31App    0.583684    32App    0.589287  
      73Ap     0.618116    74Ap     0.626496    33App    0.646915  
      75Ap     0.650386    34App    0.661353    76Ap     0.667490  
      35App    0.670238    77Ap     0.703089    78Ap     0.708263  
      79Ap     0.733987    80Ap     0.744082    81Ap     0.748498  
      36App    0.748872    37App    0.762314    82Ap     0.767443  
      83Ap     0.768406    84Ap     0.795761    38App    0.798984  
      85Ap     0.812046    86Ap     0.819113    87Ap     0.839318  
      88Ap     0.872739    89Ap     0.898652    90Ap     0.914332  
      39App    0.934871    91Ap     0.953796    40App    0.964610  
      92Ap     0.981792    93Ap     0.985358    41App    0.998310  
      94Ap     1.007203    95Ap     1.022521    96Ap     1.042150  
      97Ap     1.048217    42App    1.056593    43App    1.076191  
      98Ap     1.076820    44App    1.089590    45App    1.120880  
      99Ap     1.140766   100Ap     1.163559    46App    1.172791  
     101Ap     1.188761    47App    1.214741   102Ap     1.233890  
      48App    1.241752   103Ap     1.261800   104Ap     1.294571  
      49App    1.299445   105Ap     1.307324   106Ap     1.334052  
      50App    1.372554   107Ap     1.373229   108Ap     1.384658  
     109Ap     1.397460   110Ap     1.418303   111Ap     1.451670  
     112Ap     1.491003   113Ap     1.509140    51App    1.524573  
     114Ap     1.531981    52App    1.555465   115Ap     1.576836  
     116Ap     1.614433   117Ap     1.626210   118Ap     1.633397  
      53App    1.635725   119Ap     1.668004    54App    1.681170  
      55App    1.717607   120Ap     1.738498    56App    1.823710  
      57App    1.832852   121Ap     1.836920   122Ap     1.844144  
      58App    1.845744    59App    1.851096   123Ap     1.867048  
      60App    1.874927   124Ap     1.879533   125Ap     1.891549  
     126Ap     1.927677   127Ap     1.954735    61App    1.958486  
     128Ap     1.980186   129Ap     2.000051   130Ap     2.019770  
      62App    2.035798   131Ap     2.040439   132Ap     2.085396  
     133Ap     2.151415    63App    2.165071    64App    2.177071  
     134Ap     2.198842    65App    2.227098   135Ap     2.244702  
     136Ap     2.272016   137Ap     2.308981   138Ap     2.346202  
     139Ap     2.390262   140Ap     2.455713   141Ap     2.472346  
     142Ap     2.531758    66App    2.575725    67App    2.608953  
     143Ap     2.613540   144Ap     2.649709    68App    2.692942  
     145Ap     2.816806   146Ap     2.838871    69App    2.885258  
     147Ap     2.892548   148Ap     2.900579   149Ap     2.925874  
     150Ap     2.960906   151Ap     2.975422    70App    2.992788  
      71App    3.009486   152Ap     3.032202   153Ap     3.058988  
      72App    3.077366   154Ap     3.118819    73App    3.140249  
      74App    3.161154   155Ap     3.164785    75App    3.189716  
     156Ap     3.216748   157Ap     3.254194   158Ap     3.269951  
      76App    3.297000   159Ap     3.299363    77App    3.301988  
      78App    3.313324    79App    3.328317   160Ap     3.336826  
      80App    3.354427   161Ap     3.361563   162Ap     3.408443  
     163Ap     3.432105   164Ap     3.449709   165Ap     3.471484  
      81App    3.487185    82App    3.535667   166Ap     3.575147  
     167Ap     3.587224    83App    3.611528    84App    3.630083  
     168Ap     3.630129    85App    3.658958   169Ap     3.667348  
     170Ap     3.670415    86App    3.735883   171Ap     3.736431  
     172Ap     3.796134    87App    3.827509   173Ap     3.828028  
     174Ap     3.878046    88App    3.906559    89App    3.941004  
     175Ap     3.951867   176Ap     3.966433    90App    4.022349  
     177Ap     4.046331    91App    4.048775   178Ap     4.069411  
     179Ap     4.112738    92App    4.125587   180Ap     4.164550  
      93App    4.180142    94App    4.211243   181Ap     4.211816  
      95App    4.218128   182Ap     4.233349    96App    4.244669  
     183Ap     4.259598    97App    4.292054   184Ap     4.304254  
     185Ap     4.339251    98App    4.350786   186Ap     4.369340  
      99App    4.391245   187Ap     4.401317   188Ap     4.430512  
     189Ap     4.437121   100App    4.455564   190Ap     4.471659  
     191Ap     4.508076   192Ap     4.550153   193Ap     4.576954  
     194Ap     4.582602   195Ap     4.613083   196Ap     4.638696  
     101App    4.672136   197Ap     4.746945   198Ap     4.828029  
     199Ap     4.896133   200Ap     4.922785   201Ap     4.946831  
     102App    4.976443   202Ap     4.979822   103App    4.988090  
     104App    5.016646   203Ap     5.017477   105App    5.040327  
     204Ap     5.078181   106App    5.092948   205Ap     5.119223  
     107App    5.152250   108App    5.202588   206Ap     5.247877  
     109App    5.272629   207Ap     5.281584   208Ap     5.355352  
     209Ap     5.391874   110App    5.399649   111App    5.400695  
     210Ap     5.459761   211Ap     5.499713   112App    5.516797  
     212Ap     5.560006   113App    5.572063   213Ap     5.579363  
     114App    5.611739   214Ap     5.639921   215Ap     5.676760  
     115App    5.744571   216Ap     5.777281   116App    5.797559  
     217Ap     5.822684   117App    5.853736   118App    5.869265  
     218Ap     5.884672   219Ap     5.945514   220Ap     5.999352  
     119App    6.015853   221Ap     6.034698   120App    6.085378  
     222Ap     6.112881   223Ap     6.154648   224Ap     6.180152  
     225Ap     6.327143   226Ap     6.449687   227Ap     6.612462  
     228Ap     6.739649   229Ap     6.827109   230Ap     6.982238  
     231Ap     7.072343   232Ap     7.154421   233Ap     7.192053  
     234Ap     7.321094   121App    9.999512   235Ap    10.032400  
     122App   10.047445   236Ap    10.049993   123App   10.050447  
     237Ap    10.067192   124App   10.091583   238Ap    10.113105  
     239Ap    10.173086   240Ap    10.414266   125App   12.527747  
     241Ap    12.550723   126App   12.575379   242Ap    12.637931  
     243Ap    12.785326   244Ap    17.214328   245Ap    24.422036  
     246Ap    24.735755   247Ap    34.027309   248Ap    34.107139  
     249Ap    34.553796   127App   83.989575   250Ap    84.024434  
     251Ap    84.283295   252Ap    88.475231   253Ap   289.158809  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66388015821906

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4995572300655340
    Two-Electron Energy =                 266.3926451875191219
    Total Energy =                       -243.6638801582190581



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0095      Y:     0.5635      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0095      Y:     0.5635      Z:     0.0000     Total:     0.5636

  Dipole Moment: [D]
     X:     0.0241      Y:     1.4324      Z:     0.0000     Total:     1.4326


*** tstop() called on g1 at Wed Mar 13 12:40:01 2019
Module time:
	user time   =     100.92 seconds =       1.68 minutes
	system time =       0.81 seconds =       0.01 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =     543.04 seconds =       9.05 minutes
	system time =       5.13 seconds =       0.09 minutes
	total time  =        186 seconds =       3.10 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:40:01 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6638801582190581 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393174352068161 [Eh]
	 Opposite-Spin Energy      =      -0.8068860947451114 [Eh]
	 Correlation Energy        =      -1.0462035299519274 [Eh]
	 Total Energy              =    -244.7100836881709824 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797724784022720 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682633136941337 [Eh]
	 SCS Correlation Energy    =      -1.0480357920964056 [Eh]
	 SCS Total Energy          =    -244.7119159503154719 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:40:05 2019
Module time:
	user time   =      10.77 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     553.81 seconds =       9.23 minutes
	system time =       5.47 seconds =       0.09 minutes
	total time  =        190 seconds =       3.17 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71008368817098)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:40:05 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -0.968620378476     4.373974170487     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.30049  B =      0.00631  C =      0.00619 [cm^-1]
  Rotational constants: A =   9008.48764  B =    189.09729  C =    185.43420 [MHz]
  Nuclear repulsion =  320.684005412460976

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7630024594E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.43786190555915   -2.88438e+02   2.62148e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -428.01428536066686   -1.39576e+02   2.57179e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -404.02870149116836    2.39856e+01   2.25768e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -491.62549135502536   -8.75968e+01   1.39087e-01 DIIS
   @DF-RHF iter   4:  -445.50468300763896    4.61208e+01   1.16961e-01 DIIS
   @DF-RHF iter   5:  -521.34859359476923   -7.58439e+01   6.47152e-02 DIIS
   @DF-RHF iter   6:  -539.42920423127350   -1.80806e+01   2.18766e-02 DIIS
   @DF-RHF iter   7:  -540.16634474372188   -7.37141e-01   7.44719e-03 DIIS
   @DF-RHF iter   8:  -540.23288755853321   -6.65428e-02   2.05421e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.24125471473383   -8.36716e-03   5.38275e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.24126126522174   -6.55049e-06   8.32929e-08 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.24126126524391   -2.21689e-11   6.14515e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.661987     2Ap   -15.645574     3Ap   -15.608591  
       4Ap   -11.450816     5Ap   -11.342839     6Ap    -7.591729  
       7Ap    -5.441459     8Ap    -5.439932     1App   -5.439203  
       9Ap    -2.135577    10Ap    -2.134983     2App   -2.134208  
       3App   -2.132887    11Ap    -2.132828    12Ap    -1.380106  
      13Ap    -1.250682    14Ap    -1.216591    15Ap    -1.016342  
      16Ap    -0.898529    17Ap    -0.832554    18Ap    -0.799374  
      19Ap    -0.749667    20Ap    -0.718299     4App   -0.701353  
      21Ap    -0.697287    22Ap    -0.667634    23Ap    -0.621912  
       5App   -0.617107     6App   -0.475993     7App   -0.448923  
      24Ap    -0.269502    25Ap    -0.260877     8App   -0.257299  

    Virtual:                                                              

      26Ap     0.111993    27Ap     0.135586     9App    0.149527  
      28Ap     0.174389    29Ap     0.199943    10App    0.217329  
      30Ap     0.219923    31Ap     0.245404    32Ap     0.278705  
      33Ap     0.352698    34Ap     0.377951    35Ap     0.460952  
      36Ap     0.462540    37Ap     0.503159    38Ap     0.567994  
      11App    0.577632    39Ap     0.621258    40Ap     0.635120  
      12App    0.656342    41Ap     0.664165    42Ap     0.678040  
      13App    0.687129    43Ap     0.698626    44Ap     0.708988  
      14App    0.718598    45Ap     0.734979    15App    0.736785  
      46Ap     0.752020    47Ap     0.783715    48Ap     0.804780  
      49Ap     0.816785    16App    0.826170    50Ap     0.850113  
      51Ap     0.874681    52Ap     0.919510    53Ap     0.955825  
      17App    0.964268    18App    1.007046    54Ap     1.021049  
      55Ap     1.040624    19App    1.065283    56Ap     1.065861  
      57Ap     1.127419    58Ap     1.192911    59Ap     1.264249  
      60Ap     1.317037    20App    1.331549    61Ap     1.341127  
      21App    1.437665    62Ap     1.450713    22App    1.477853  
      23App    1.533996    63Ap     1.548489    24App    1.549714  
      64Ap     1.588371    65Ap     1.631764    25App    1.718620  
      26App    1.785716    66Ap     1.896251    67Ap     1.964966  
      27App    1.968799    68Ap     1.999704    28App    2.029926  
      69Ap     2.063430    29App    2.104655    70Ap     2.104877  
      71Ap     2.111490    72Ap     2.152515    30App    2.182926  
      73Ap     2.208337    74Ap     2.232509    75Ap     2.269638  
      76Ap     2.328898    77Ap     2.424817    78Ap     2.447616  
      31App    2.533054    79Ap     2.577207    80Ap     2.612359  
      81Ap     2.632522    82Ap     2.696028    32App    2.742137  
      83Ap     2.791883    33App    2.813355    34App    2.841357  
      35App    2.910643    84Ap     2.913259    36App    3.065883  
      37App    3.125406    85Ap     3.184970    38App    3.230078  
      86Ap     3.256063    87Ap     3.304956    88Ap     3.351417  
      89Ap     3.415822    90Ap     3.528347    91Ap     3.547302  
      92Ap     3.564139    93Ap     3.964715    94Ap     4.028863  
      39App   19.279905    95Ap    19.325553    96Ap    19.448881  
      97Ap    56.615900  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24126126524391

   => Energetics <=

    Nuclear Repulsion Energy =            320.6840054124609765
    One-Electron Energy =               -1485.5052498804404877
    Two-Electron Energy =                 624.5799832027356615
    Total Energy =                       -540.2412612652439066


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -0.968620378476     4.373974170487     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.30049  B =      0.00631  C =      0.00619 [cm^-1]
  Rotational constants: A =   9008.48764  B =    189.09729  C =    185.43420 [MHz]
  Nuclear repulsion =  320.684005412460976

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.2857432001E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.38032942304301   -5.40380e+02   1.34574e-02 
   @DF-RHF iter   1:  -540.53003573445471   -1.49706e-01   4.43993e-04 
   @DF-RHF iter   2:  -540.53154478940019   -1.50905e-03   8.97144e-05 DIIS
   @DF-RHF iter   3:  -540.53167166007586   -1.26871e-04   3.83261e-05 DIIS
   @DF-RHF iter   4:  -540.53169085258583   -1.91925e-05   9.86626e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.53169383339014   -2.98080e-06   5.99047e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.53169383339161   -1.47793e-12   1.05559e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.658427     2Ap   -15.642459     3Ap   -15.606024  
       4Ap   -11.445843     5Ap   -11.333556     6Ap    -7.607737  
       7Ap    -5.456312     8Ap    -5.456009     1App   -5.455677  
       9Ap    -2.150713    10Ap    -2.150401     2App   -2.149999  
       3App   -2.149702    11Ap    -2.149687    12Ap    -1.390021  
      13Ap    -1.261752    14Ap    -1.228494    15Ap    -1.022479  
      16Ap    -0.902591    17Ap    -0.830114    18Ap    -0.801095  
      19Ap    -0.756295    20Ap    -0.717143     4App   -0.699046  
      21Ap    -0.696171    22Ap    -0.664682    23Ap    -0.619174  
       5App   -0.614748     6App   -0.474590     7App   -0.447764  
      24Ap    -0.282008    25Ap    -0.273972     8App   -0.270326  

    Virtual:                                                              

      26Ap     0.026638    27Ap     0.050689    28Ap     0.069715  
      29Ap     0.084170     9App    0.084616    30Ap     0.093860  
      31Ap     0.096755    10App    0.114715    32Ap     0.118724  
      11App    0.122015    33Ap     0.127666    12App    0.154326  
      34Ap     0.167281    35Ap     0.167350    36Ap     0.176536  
      13App    0.188761    37Ap     0.198368    14App    0.206022  
      38Ap     0.217342    15App    0.221214    39Ap     0.228875  
      40Ap     0.236231    16App    0.238025    41Ap     0.248883  
      42Ap     0.253200    43Ap     0.263254    17App    0.273474  
      44Ap     0.273954    45Ap     0.281578    18App    0.287574  
      46Ap     0.288891    47Ap     0.301121    19App    0.313758  
      48Ap     0.321945    49Ap     0.335534    20App    0.340509  
      50Ap     0.342068    51Ap     0.344549    21App    0.355910  
      52Ap     0.361374    22App    0.367557    53Ap     0.378777  
      54Ap     0.384920    55Ap     0.387794    23App    0.395380  
      56Ap     0.406677    57Ap     0.415499    24App    0.417983  
      58Ap     0.427183    25App    0.433032    59Ap     0.441692  
      60Ap     0.443235    26App    0.451706    61Ap     0.464647  
      27App    0.466354    62Ap     0.472351    63Ap     0.485251  
      64Ap     0.488845    28App    0.493765    65Ap     0.501188  
      66Ap     0.515932    67Ap     0.519932    68Ap     0.535783  
      69Ap     0.541274    29App    0.549874    70Ap     0.563131  
      30App    0.566132    71Ap     0.567971    72Ap     0.585407  
      31App    0.586897    73Ap     0.589487    74Ap     0.608636  
      32App    0.623751    75Ap     0.624621    33App    0.638069  
      76Ap     0.645499    77Ap     0.658171    34App    0.662963  
      78Ap     0.671672    35App    0.687142    79Ap     0.700883  
      80Ap     0.721688    81Ap     0.729956    36App    0.743565  
      82Ap     0.748790    37App    0.766764    83Ap     0.775220  
      84Ap     0.787274    85Ap     0.814239    38App    0.814543  
      86Ap     0.845271    87Ap     0.852830    39App    0.861681  
      88Ap     0.874919    89Ap     0.885959    40App    0.901639  
      90Ap     0.916060    41App    0.925141    91Ap     0.926700  
      92Ap     0.941046    93Ap     0.973297    94Ap     1.002971  
      95Ap     1.026706    96Ap     1.036746    42App    1.051913  
      97Ap     1.068632    43App    1.090871    98Ap     1.110132  
      99Ap     1.115694    44App    1.117444   100Ap     1.128312  
     101Ap     1.150593   102Ap     1.172090    45App    1.173417  
     103Ap     1.183304    46App    1.197082    47App    1.199425  
     104Ap     1.200416   105Ap     1.211925    48App    1.230596  
      49App    1.247497   106Ap     1.252037    50App    1.253717  
     107Ap     1.255770   108Ap     1.262124   109Ap     1.283622  
      51App    1.290033   110Ap     1.312441   111Ap     1.331480  
      52App    1.345042   112Ap     1.352767    53App    1.355287  
     113Ap     1.367152    54App    1.387394   114Ap     1.398025  
     115Ap     1.444705    55App    1.445631   116Ap     1.445693  
     117Ap     1.493650    56App    1.504692   118Ap     1.522611  
     119Ap     1.529256   120Ap     1.576726    57App    1.576771  
     121Ap     1.599612   122Ap     1.627018   123Ap     1.635701  
     124Ap     1.647498   125Ap     1.686035    58App    1.689591  
      59App    1.694147   126Ap     1.722503   127Ap     1.743853  
     128Ap     1.749045   129Ap     1.764455    60App    1.768317  
     130Ap     1.808378    61App    1.824263   131Ap     1.851865  
      62App    1.856418    63App    1.891987   132Ap     1.900846  
      64App    1.947844   133Ap     1.951829   134Ap     1.978425  
      65App    2.000237   135Ap     2.033730    66App    2.048148  
     136Ap     2.055043   137Ap     2.092537    67App    2.122948  
     138Ap     2.124553   139Ap     2.140663   140Ap     2.175800  
     141Ap     2.200299   142Ap     2.266131    68App    2.292524  
     143Ap     2.375612   144Ap     2.410341   145Ap     2.475143  
     146Ap     2.527474   147Ap     2.595771   148Ap     2.602182  
     149Ap     2.662431    69App    2.723489   150Ap     2.758957  
      70App    2.765380    71App    2.818670   151Ap     2.934401  
     152Ap     2.968081    72App    2.996950   153Ap     3.025964  
     154Ap     3.033705   155Ap     3.043395   156Ap     3.093255  
      73App    3.099458   157Ap     3.113411    74App    3.144012  
     158Ap     3.169677   159Ap     3.196925    75App    3.216613  
      76App    3.252173   160Ap     3.259325    77App    3.280853  
     161Ap     3.303340    78App    3.328952   162Ap     3.341479  
     163Ap     3.392346   164Ap     3.408243    79App    3.424833  
     165Ap     3.430620    80App    3.443749    81App    3.452604  
     166Ap     3.469032    82App    3.477106   167Ap     3.494148  
      83App    3.505285   168Ap     3.540647   169Ap     3.562349  
     170Ap     3.564973    84App    3.591406   171Ap     3.600396  
      85App    3.608161   172Ap     3.612446    86App    3.614580  
      87App    3.625717   173Ap     3.645739   174Ap     3.676422  
      88App    3.687681   175Ap     3.721085   176Ap     3.733336  
      89App    3.758027   177Ap     3.761901    90App    3.771736  
     178Ap     3.785754   179Ap     3.800986    91App    3.806063  
     180Ap     3.829462    92App    3.858915   181Ap     3.883118  
     182Ap     3.936064    93App    3.964627   183Ap     3.995999  
     184Ap     4.028156    94App    4.059204   185Ap     4.088117  
      95App    4.093656   186Ap     4.131979    96App    4.149229  
     187Ap     4.188078    97App    4.212416   188Ap     4.224164  
     189Ap     4.255979    98App    4.264328    99App    4.297281  
     190Ap     4.311619   191Ap     4.344664   100App    4.352047  
     192Ap     4.354186   101App    4.370985   102App    4.407018  
     193Ap     4.410466   103App    4.424131   194Ap     4.461562  
     195Ap     4.493428   104App    4.494033   105App    4.518630  
     196Ap     4.550096   197Ap     4.562322   106App    4.566283  
     198Ap     4.572409   199Ap     4.613549   200Ap     4.653998  
     201Ap     4.683374   202Ap     4.713360   203Ap     4.717035  
     204Ap     4.749766   205Ap     4.770820   107App    4.783091  
     206Ap     4.889721   207Ap     4.956358   208Ap     5.023153  
     209Ap     5.051330   210Ap     5.086833   211Ap     5.112795  
     108App    5.126175   109App    5.145092   110App    5.148821  
     212Ap     5.157669   111App    5.178917   213Ap     5.186264  
     112App    5.251655   214Ap     5.254872   215Ap     5.274372  
     113App    5.293135   114App    5.329251   216Ap     5.380694  
     115App    5.390709   217Ap     5.416793   218Ap     5.503269  
     219Ap     5.524859   116App    5.536111   117App    5.547035  
     220Ap     5.585620   221Ap     5.632934   118App    5.654541  
     119App    5.679154   222Ap     5.695739   223Ap     5.719933  
     120App    5.743188   224Ap     5.762870   225Ap     5.813852  
     121App    5.893465   226Ap     5.913437   122App    5.939980  
     227Ap     5.963791   123App    5.976711   228Ap     6.010728  
     124App    6.017262   229Ap     6.100459   230Ap     6.144100  
     125App    6.174591   231Ap     6.183739   126App    6.231120  
     232Ap     6.248100   233Ap     6.292567   234Ap     6.335441  
     235Ap     6.476679   236Ap     6.589821   237Ap     6.758990  
     238Ap     6.885660   239Ap     6.982154   240Ap     7.136567  
     241Ap     7.222962   242Ap     7.308303   243Ap     7.360533  
     244Ap     7.473743   245Ap    24.570132   246Ap    24.843809  
     247Ap    34.177088   248Ap    34.260201   249Ap    34.706958  
     127App   35.365088   250Ap    35.394869   251Ap    35.620864  
     252Ap    43.944901   253Ap   118.896901  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53169383339161

   => Energetics <=

    Nuclear Repulsion Energy =            320.6840054124609765
    One-Electron Energy =               -1485.7013779647413685
    Two-Electron Energy =                 624.4856787188888347
    Total Energy =                       -540.5316938333916141



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -45.7607      Y:   206.6403      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    47.1874      Y:  -212.5502      Z:     0.0000

  Dipole Moment: [e a0]
     X:     1.4267      Y:    -5.9099      Z:     0.0000     Total:     6.0796

  Dipole Moment: [D]
     X:     3.6263      Y:   -15.0214      Z:     0.0000     Total:    15.4529


*** tstop() called on g1 at Wed Mar 13 12:40:43 2019
Module time:
	user time   =     111.08 seconds =       1.85 minutes
	system time =       1.14 seconds =       0.02 minutes
	total time  =         38 seconds =       0.63 minutes
Total time:
	user time   =     664.89 seconds =      11.08 minutes
	system time =       6.61 seconds =       0.11 minutes
	total time  =        228 seconds =       3.80 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:40:43 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5316938333916141 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4603801030547348 [Eh]
	 Opposite-Spin Energy      =      -1.1991465543655855 [Eh]
	 Correlation Energy        =      -1.6595266574203202 [Eh]
	 Total Energy              =    -542.1912204908119293 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1534600343515782 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4389758652387026 [Eh]
	 SCS Correlation Energy    =      -1.5924358995902808 [Eh]
	 SCS Total Energy          =    -542.1241297329819417 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:40:48 2019
Module time:
	user time   =      13.69 seconds =       0.23 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     678.59 seconds =      11.31 minutes
	system time =       7.03 seconds =       0.12 minutes
	total time  =        233 seconds =       3.88 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19122049081193)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.050493596762        0.000000000000        0.000000000000
        2     -542.191220490812      -88.307462921640      -88.307462921640

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 2.1   -88.307463
Molecule: Setting geometry variable R to 2.200000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:40:48 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.019955015546     4.459792321462     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29944  B =      0.00606  C =      0.00595 [cm^-1]
  Rotational constants: A =   8976.87963  B =    181.68968  C =    178.29296 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7652042511E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96705363637189   -3.09671e+01   2.60135e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -169.70736130911385   -1.38740e+02   2.79542e-01 
   @DF-RHF iter   2:  -290.08803736795340   -1.20381e+02   1.54204e-01 DIIS
   @DF-RHF iter   3:  -295.31388556453680   -5.22585e+00   3.10849e-02 DIIS
   @DF-RHF iter   4:  -296.68649926834649   -1.37261e+00   7.27936e-03 DIIS
   @DF-RHF iter   5:  -296.72478729981816   -3.82880e-02   1.28887e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72681966046906   -2.03236e-03   1.44802e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72682057879035   -9.18321e-07   1.34646e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72682057879138   -1.02318e-12   8.05182e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.437907     2Ap    -5.286428     3Ap    -5.286243  
       1App   -5.286150     4Ap    -1.979960     5Ap    -1.979922  
       2App   -1.979842     3App   -1.979643     6Ap    -1.979631  
       7Ap    -0.584485     4App   -0.106006     8Ap    -0.105763  
       9Ap    -0.104997  

    Virtual:                                                              

      10Ap     0.177725    11Ap     0.257475    12Ap     0.260884  
       5App    0.319448    13Ap     0.342180    14Ap     0.356352  
      15Ap     0.388756    16Ap     0.440930    17Ap     0.484037  
       6App    0.509333    18Ap     0.523914    19Ap     0.564116  
      20Ap     0.600333     7App    0.606149    21Ap     0.649878  
      22Ap     0.705416    23Ap     0.733742     8App    0.745070  
      24Ap     0.767199     9App    0.788102    25Ap     0.809734  
      26Ap     0.826619    10App    0.838119    27Ap     0.852142  
      28Ap     0.878360    11App    0.889067    12App    0.891818  
      29Ap     0.892760    30Ap     0.919729    31Ap     0.948359  
      13App    0.969358    32Ap     1.034781    33Ap     1.080928  
      34Ap     1.126361    35Ap     1.163831    36Ap     1.213418  
      37Ap     1.304181    38Ap     1.338839    39Ap     1.378159  
      14App    1.603949    40Ap     1.684390    41Ap     1.781540  
      42Ap     1.838672    43Ap     1.853756    44Ap     1.896743  
      45Ap     1.914029    46Ap     1.969271    15App    2.023247  
      47Ap     2.067474    48Ap     2.159362    16App    2.169265  
      49Ap     2.195717    17App    2.215620    18App    2.233584  
      19App    2.261501    50Ap     2.285810    20App    2.301923  
      51Ap     2.362172    52Ap     2.388069    21App    2.417884  
      53Ap     2.445866    54Ap     2.465920    22App    2.495390  
      55Ap     2.512591    56Ap     2.534560    23App    2.574934  
      57Ap     2.684481    58Ap     2.756694    59Ap     2.773113  
      24App    2.805766    60Ap     2.830519    61Ap     2.945620  
      25App    2.950537    26App    2.980682    62Ap     3.074935  
      63Ap     3.094449    64Ap     3.167163    27App    3.204205  
      65Ap     3.250795    66Ap     3.310187    67Ap     3.325415  
      68Ap     3.405110    69Ap     3.448812    28App    3.525488  
      70Ap     3.540050    71Ap     3.602545    72Ap     3.680816  
      73Ap     3.969780    29App    4.042843    30App    4.066464  
      31App    4.109006    32App    4.147587    33App    4.198571  
      34App    4.245779    35App    4.321923    74Ap     4.379385  
      75Ap     4.444889    36App    4.467399    37App    4.484380  
      76Ap     4.490007    77Ap     4.544288    78Ap     4.708976  
      79Ap     4.886701    80Ap     4.974073    81Ap     5.087215  
      82Ap     5.146141    38App    5.250946    83Ap     5.279627  
      84Ap     5.517567    85Ap     5.917892    86Ap     6.304878  
      87Ap     6.334161    88Ap     6.442323    89Ap     6.444485  
      39App   19.431538    90Ap    19.467963    91Ap    19.554951  
      92Ap    19.588735    93Ap    19.746404    94Ap    26.772560  
      95Ap    26.948059    96Ap    27.068710    97Ap    56.761661  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72682057879138

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2596864280633326
    Two-Electron Energy =                 228.5328658492719285
    Total Energy =                       -296.7268205787913757


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.019955015546     4.459792321462     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29944  B =      0.00606  C =      0.00595 [cm^-1]
  Rotational constants: A =   8976.87963  B =    181.68968  C =    178.29296 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.2962086318E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73128495532842   -2.96731e+02   1.16435e-03 
   @DF-RHF iter   1:  -296.74241350510948   -1.11285e-02   1.57102e-04 
   @DF-RHF iter   2:  -296.74342833000435   -1.01482e-03   4.95085e-05 DIIS
   @DF-RHF iter   3:  -296.74356640836589   -1.38078e-04   1.40381e-05 DIIS
   @DF-RHF iter   4:  -296.74357094799905   -4.53963e-06   4.47442e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74357167409016   -7.26091e-07   3.30662e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357167409028   -1.13687e-13   2.84751e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464585     2Ap    -5.312771     1App   -5.312770  
       3Ap    -5.312768     4Ap    -2.006670     2App   -2.006670  
       5Ap    -2.006670     6Ap    -2.006663     3App   -2.006663  
       7Ap    -0.607661     4App   -0.126061     8Ap    -0.126037  
       9Ap    -0.126018  

    Virtual:                                                              

      10Ap     0.119247    11Ap     0.169094    12Ap     0.174485  
      13Ap     0.178344     5App    0.182689    14Ap     0.188041  
       6App    0.211708    15Ap     0.231155    16Ap     0.236480  
      17Ap     0.239446    18Ap     0.260295     7App    0.271568  
      19Ap     0.290539     8App    0.297592    20Ap     0.306482  
      21Ap     0.312167    22Ap     0.327673     9App    0.331607  
      23Ap     0.335566    10App    0.347684    24Ap     0.355031  
      11App    0.365797    25Ap     0.366675    26Ap     0.373541  
      27Ap     0.381330    28Ap     0.387444    12App    0.394422  
      29Ap     0.399211    13App    0.409658    30Ap     0.436991  
      31Ap     0.440277    14App    0.442821    32Ap     0.444936  
      33Ap     0.463573    34Ap     0.466714    15App    0.472277  
      16App    0.487166    35Ap     0.489129    36Ap     0.493404  
      17App    0.499770    37Ap     0.512373    18App    0.523116  
      38Ap     0.539929    39Ap     0.547810    40Ap     0.551974  
      19App    0.552856    41Ap     0.564132    20App    0.564875  
      42Ap     0.568885    43Ap     0.591728    21App    0.595720  
      44Ap     0.600253    45Ap     0.610199    46Ap     0.611637  
      22App    0.622122    47Ap     0.633366    48Ap     0.645807  
      23App    0.647628    49Ap     0.656400    50Ap     0.664947  
      51Ap     0.677064    52Ap     0.699287    53Ap     0.703651  
      24App    0.707337    25App    0.719739    54Ap     0.729073  
      26App    0.730046    55Ap     0.746432    27App    0.757736  
      56Ap     0.770819    28App    0.787687    57Ap     0.798881  
      29App    0.804813    58Ap     0.818501    59Ap     0.820561  
      30App    0.825751    60Ap     0.826326    61Ap     0.840493  
      31App    0.852109    62Ap     0.853527    63Ap     0.874900  
      64Ap     0.885088    65Ap     0.905952    32App    0.914860  
      66Ap     0.919275    67Ap     0.944821    33App    0.945928  
      68Ap     0.952070    34App    0.956227    69Ap     0.960040  
      70Ap     1.006614    71Ap     1.037525    72Ap     1.050278  
      35App    1.064900    73Ap     1.076630    74Ap     1.084060  
      75Ap     1.125469    76Ap     1.134167    36App    1.140622  
      77Ap     1.158859    78Ap     1.226318    79Ap     1.266363  
      80Ap     1.297638    81Ap     1.322474    37App    1.344529  
      38App    1.374377    82Ap     1.381540    83Ap     1.385760  
      39App    1.388671    40App    1.395599    84Ap     1.402746  
      85Ap     1.415280    41App    1.419761    86Ap     1.428771  
      42App    1.440970    87Ap     1.445246    43App    1.472860  
      88Ap     1.477577    89Ap     1.497131    44App    1.511211  
      90Ap     1.515810    91Ap     1.528714    45App    1.540759  
      92Ap     1.548996    46App    1.574473    93Ap     1.581686  
      94Ap     1.597917    95Ap     1.613299    47App    1.619205  
      96Ap     1.627139    97Ap     1.634636    48App    1.651147  
      98Ap     1.663241    99Ap     1.676850    49App    1.680516  
      50App    1.700337   100Ap     1.705275   101Ap     1.715772  
     102Ap     1.718130    51App    1.737360    52App    1.739871  
     103Ap     1.752274   104Ap     1.766364   105Ap     1.768322  
      53App    1.782264   106Ap     1.800082   107Ap     1.825480  
      54App    1.843323   108Ap     1.868811   109Ap     1.874024  
     110Ap     1.893165   111Ap     1.903475    55App    1.925974  
     112Ap     1.930097   113Ap     1.965973    56App    1.972604  
     114Ap     1.988637    57App    2.034904   115Ap     2.036041  
      58App    2.051558   116Ap     2.054485   117Ap     2.082266  
      59App    2.099365   118Ap     2.123712   119Ap     2.150052  
     120Ap     2.172339    60App    2.187550   121Ap     2.203826  
     122Ap     2.229214   123Ap     2.274246    61App    2.288551  
      62App    2.306044   124Ap     2.363611   125Ap     2.445905  
     126Ap     2.448149    63App    2.488595   127Ap     2.524236  
      64App    2.531633   128Ap     2.570626   129Ap     2.604148  
     130Ap     2.640408   131Ap     2.682028    65App    2.719904  
      66App    2.779461   132Ap     2.829030   133Ap     2.851116  
     134Ap     2.900229   135Ap     3.000651   136Ap     3.023009  
     137Ap     3.172679   138Ap     3.223123   139Ap     3.275852  
     140Ap     3.351344   141Ap     3.404214   142Ap     3.622401  
     143Ap     3.642786    67App    3.712595    68App    3.749869  
     144Ap     3.751935    69App    3.754941   145Ap     3.765398  
      70App    3.784428   146Ap     3.794641    71App    3.794758  
     147Ap     3.846017    72App    3.854071   148Ap     3.919465  
      73App    3.959392    74App    3.972683   149Ap     3.984798  
      75App    3.991323    76App    4.018880   150Ap     4.024350  
      77App    4.049697   151Ap     4.058537    78App    4.110858  
      79App    4.115995   152Ap     4.141217   153Ap     4.161813  
     154Ap     4.194848   155Ap     4.248318    80App    4.274209  
     156Ap     4.294231   157Ap     4.313817   158Ap     4.318183  
     159Ap     4.344494    81App    4.360004    82App    4.435568  
     160Ap     4.453016    83App    4.454502   161Ap     4.498370  
      84App    4.499371   162Ap     4.501164   163Ap     4.553353  
      85App    4.593724   164Ap     4.601307   165Ap     4.647813  
      86App    4.679446    87App    4.702945   166Ap     4.709321  
     167Ap     4.732484    88App    4.737995   168Ap     4.762358  
      89App    4.762920    90App    4.797442   169Ap     4.809889  
     170Ap     4.816632    91App    4.835786   171Ap     4.842350  
     172Ap     4.863894    92App    4.894230   173Ap     4.911194  
      93App    4.913423   174Ap     4.918949    94App    4.930071  
     175Ap     4.958758    95App    4.960427    96App    4.971552  
      97App    4.984081   176Ap     4.988398   177Ap     5.006916  
     178Ap     5.011143    98App    5.019686    99App    5.040694  
     179Ap     5.074220   180Ap     5.093663   100App    5.106984  
     181Ap     5.129080   182Ap     5.144363   183Ap     5.170124  
     101App    5.182624   102App    5.227938   184Ap     5.245652  
     185Ap     5.275573   186Ap     5.296001   103App    5.320618  
     187Ap     5.322358   188Ap     5.331381   189Ap     5.377159  
     190Ap     5.388411   191Ap     5.416802   192Ap     5.495031  
     104App    5.521983   193Ap     5.529847   194Ap     5.549593  
     195Ap     5.608856   196Ap     5.665758   197Ap     5.722831  
     198Ap     5.747216   199Ap     5.839954   200Ap     5.900619  
     201Ap     5.930324   202Ap     5.986961   105App    6.007249  
     203Ap     6.011422   106App    6.128856   204Ap     6.189574  
     205Ap     6.246224   206Ap     6.273710   107App    6.288325  
     108App    6.375218   207Ap     6.408235   109App    6.454204  
     110App    6.518958   111App    6.543785   208Ap     6.563530  
     112App    6.585641   209Ap     6.633801   210Ap     6.684604  
     113App    6.692535   211Ap     6.835483   114App    6.836997  
     212Ap     6.851553   115App    6.867260   213Ap     6.985785  
     214Ap     7.043394   116App    7.106087   215Ap     7.154219  
     216Ap     7.199707   117App    7.296556   118App    7.375092  
     119App    7.389825   217Ap     7.402194   120App    7.439602  
     121App    7.500746   122App    7.510908   218Ap     7.513153  
     123App    7.597674   124App    7.652303   219Ap     7.676918  
     220Ap     7.756536   125App    7.792283   221Ap     7.911404  
     126App    7.931562   222Ap     7.974140   223Ap     8.004190  
     224Ap     8.126522   225Ap     8.170303   226Ap     8.249520  
     227Ap     8.388595   228Ap     8.459050   229Ap     8.781405  
     230Ap     8.833777   231Ap     8.914427   232Ap     8.949668  
     233Ap     9.050270   234Ap     9.525165   235Ap     9.535968  
     236Ap     9.604914   237Ap     9.640482   238Ap     9.887674  
     239Ap     9.916282   240Ap    11.514413   241Ap    11.742705  
     242Ap    15.016545   243Ap    15.076915   244Ap    15.434652  
     127App   35.505699   245Ap    35.531536   246Ap    35.751990  
     247Ap    44.068215   248Ap    67.444136   249Ap    67.596756  
     250Ap    94.781380   251Ap    94.863528   252Ap    95.333932  
     253Ap   119.034470  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357167409028

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6431298589849348
    Two-Electron Energy =                 227.8995581848946301
    Total Energy =                       -296.7435716740902762



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -48.1859      Y:   210.6947      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    50.1132      Y:  -219.1228      Z:     0.0000

  Dipole Moment: [e a0]
     X:     1.9273      Y:    -8.4282      Z:     0.0000     Total:     8.6457

  Dipole Moment: [D]
     X:     4.8986      Y:   -21.4222      Z:     0.0000     Total:    21.9752


*** tstop() called on g1 at Wed Mar 13 12:41:18 2019
Module time:
	user time   =      87.65 seconds =       1.46 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =     766.63 seconds =      12.78 minutes
	system time =       7.56 seconds =       0.13 minutes
	total time  =        263 seconds =       4.38 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:41:18 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435716740902762 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2126863217880785 [Eh]
	 Opposite-Spin Energy      =      -0.3835326297957273 [Eh]
	 Correlation Energy        =      -0.5962189515838059 [Eh]
	 Total Energy              =    -297.3397906256740839 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708954405960262 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4602391557548728 [Eh]
	 SCS Correlation Energy    =      -0.5311345963508990 [Eh]
	 SCS Total Energy          =    -297.2747062704411860 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:41:21 2019
Module time:
	user time   =       9.92 seconds =       0.17 minutes
	system time =       0.28 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =     776.55 seconds =      12.94 minutes
	system time =       7.84 seconds =       0.13 minutes
	total time  =        266 seconds =       4.43 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33979062567408)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:41:21 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.019955015546     4.459792321462     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29944  B =      0.00606  C =      0.00595 [cm^-1]
  Rotational constants: A =   8976.87963  B =    181.68968  C =    178.29296 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7652042511E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.08827959594100   -2.41088e+02   8.23908e-02 
   @DF-RHF iter   1:  -243.22981954084108   -2.14154e+00   1.04203e-02 
   @DF-RHF iter   2:  -243.36130040979086   -1.31481e-01   4.27531e-03 DIIS
   @DF-RHF iter   3:  -243.38521048140470   -2.39101e-02   1.01829e-03 DIIS
   @DF-RHF iter   4:  -243.38747840269275   -2.26792e-03   2.53730e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38765462850532   -1.76226e-04   8.28850e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38765463034699   -1.84167e-09   4.57494e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793900     2Ap   -15.792218     3Ap   -15.792181  
       4Ap   -11.601154     5Ap   -11.447533     6Ap    -1.525507  
       7Ap    -1.389890     8Ap    -1.375776     9Ap    -1.136121  
      10Ap    -1.037903    11Ap    -0.980005    12Ap    -0.940728  
      13Ap    -0.865210    14Ap    -0.861622     1App   -0.827995  
      15Ap    -0.801334     2App   -0.746815    16Ap    -0.727927  
       3App   -0.623852     4App   -0.594453  

    Virtual:                                                              

      17Ap    -0.026715     5App    0.006237    18Ap     0.012925  
      19Ap     0.021473    20Ap     0.047369    21Ap     0.065869  
      22Ap     0.107788     6App    0.116407    23Ap     0.117231  
      24Ap     0.121642     7App    0.128550    25Ap     0.166015  
      26Ap     0.183375    27Ap     0.221654    28Ap     0.303698  
      29Ap     0.330022    30Ap     0.339115    31Ap     0.376090  
       8App    0.470446    32Ap     0.495726    33Ap     0.522230  
       9App    0.534135    34Ap     0.544730    35Ap     0.563810  
      36Ap     0.569568    37Ap     0.697652    38Ap     0.703254  
      10App    0.723469    39Ap     0.731487    40Ap     0.742373  
      41Ap     0.776429    42Ap     0.801261    11App    0.814782  
      12App    0.833853    43Ap     0.869563    44Ap     0.880861  
      45Ap     0.918377    13App    0.919163    46Ap     0.925260  
      47Ap     0.937395    14App    0.938831    15App    0.943050  
      48Ap     0.970788    49Ap     0.981719    16App    1.047777  
      50Ap     1.049915    51Ap     1.083115    52Ap     1.121904  
      53Ap     1.142669    54Ap     1.194339    17App    1.220378  
      55Ap     1.256986    18App    1.291966    56Ap     1.304809  
      19App    1.310114    20App    1.380699    21App    1.399819  
      57Ap     1.417148    58Ap     1.441526    59Ap     1.515508  
      22App    1.618323    23App    1.666807    60Ap     1.757532  
      61Ap     1.795892    24App    1.849995    62Ap     1.884305  
      25App    1.891744    63Ap     1.933158    26App    1.941962  
      64Ap     1.973270    65Ap     1.984675    66Ap     2.012389  
      67Ap     2.064622    27App    2.065980    68Ap     2.095068  
      69Ap     2.121387    70Ap     2.182582    71Ap     2.277445  
      72Ap     2.330495    28App    2.423603    73Ap     2.434424  
      74Ap     2.437244    75Ap     2.505336    76Ap     2.562651  
      29App    2.595830    77Ap     2.645348    30App    2.656081  
      31App    2.686739    32App    2.779192    78Ap     2.801653  
      33App    2.927891    34App    2.973535    79Ap     3.069192  
      35App    3.115645    80Ap     3.139295    81Ap     3.165695  
      82Ap     3.185612    83Ap     3.269033    84Ap     3.368210  
      85Ap     3.387117    86Ap     3.424681    87Ap     3.813801  
      88Ap     3.873786    36App    7.688839    89Ap     7.705685  
      90Ap     7.747915    91Ap     9.186045    37App   10.117600  
      92Ap    10.118651    38App   10.120651    93Ap    10.139355  
      94Ap    10.342611    39App   53.910725    95Ap    53.983971  
      96Ap    54.177260    97Ap   128.481423  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38765463034699

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9371274818694246
    Two-Electron Energy =                 266.1064409671950557
    Total Energy =                       -243.3876546303470150


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.019955015546     4.459792321462     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29944  B =      0.00606  C =      0.00595 [cm^-1]
  Rotational constants: A =   8976.87963  B =    181.68968  C =    178.29296 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.2962086318E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52183883174129   -2.43522e+02   1.33860e-02 
   @DF-RHF iter   1:  -243.66290114060959   -1.41062e-01   4.22597e-04 
   @DF-RHF iter   2:  -243.66382428040572   -9.23140e-04   7.46386e-05 DIIS
   @DF-RHF iter   3:  -243.66388661641872   -6.23360e-05   2.74929e-05 DIIS
   @DF-RHF iter   4:  -243.66389592471762   -9.30830e-06   6.97254e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66389690334091   -9.78623e-07   1.47995e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66389690334114   -2.27374e-13   1.01749e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789508     2Ap   -15.789424     3Ap   -15.787222  
       4Ap   -11.595717     5Ap   -11.440110     6Ap    -1.535194  
       7Ap    -1.400458     8Ap    -1.387133     9Ap    -1.142968  
      10Ap    -1.041987    11Ap    -0.976953    12Ap    -0.938337  
      13Ap    -0.861691    14Ap    -0.858962     1App   -0.826230  
      15Ap    -0.797586     2App   -0.745540    16Ap    -0.727182  
       3App   -0.622262     4App   -0.592851  

    Virtual:                                                              

      17Ap    -0.083673    18Ap    -0.061071    19Ap    -0.055862  
       5App   -0.049653    20Ap    -0.036695    21Ap    -0.030263  
      22Ap    -0.013458     6App   -0.009105    23Ap    -0.003281  
      24Ap     0.010841     7App    0.018456    25Ap     0.042976  
      26Ap     0.045464     8App    0.045510    27Ap     0.054779  
      28Ap     0.059045     9App    0.064839    10App    0.071637  
      29Ap     0.082610    11App    0.088048    30Ap     0.091557  
      31Ap     0.099041    32Ap     0.109942    12App    0.113193  
      33Ap     0.125942    13App    0.127903    34Ap     0.130531  
      35Ap     0.135673    36Ap     0.147722    14App    0.158830  
      37Ap     0.166432    38Ap     0.171185    15App    0.174474  
      39Ap     0.181210    40Ap     0.186905    16App    0.193432  
      41Ap     0.194371    42Ap     0.210427    17App    0.215711  
      43Ap     0.221539    44Ap     0.232314    45Ap     0.237190  
      18App    0.251376    19App    0.258148    46Ap     0.258972  
      47Ap     0.272358    48Ap     0.278731    49Ap     0.282223  
      20App    0.284368    50Ap     0.309683    21App    0.312790  
      51Ap     0.316557    52Ap     0.329661    53Ap     0.332753  
      22App    0.340041    23App    0.353346    54Ap     0.356412  
      55Ap     0.366018    56Ap     0.369314    57Ap     0.381518  
      24App    0.390145    58Ap     0.393972    59Ap     0.397158  
      25App    0.410977    60Ap     0.420197    61Ap     0.426963  
      62Ap     0.445318    26App    0.450944    63Ap     0.452220  
      64Ap     0.460441    65Ap     0.468294    27App    0.490114  
      66Ap     0.499784    67Ap     0.506611    28App    0.520941  
      68Ap     0.533982    69Ap     0.537275    29App    0.548082  
      70Ap     0.553296    30App    0.555677    71Ap     0.564446  
      72Ap     0.578540    31App    0.583962    32App    0.588560  
      73Ap     0.616826    74Ap     0.625589    33App    0.644121  
      75Ap     0.650270    34App    0.657832    76Ap     0.664741  
      35App    0.667262    77Ap     0.700759    78Ap     0.704765  
      79Ap     0.732131    80Ap     0.741664    81Ap     0.744646  
      36App    0.748801    82Ap     0.756043    37App    0.761829  
      83Ap     0.767256    84Ap     0.793777    38App    0.798653  
      85Ap     0.806677    86Ap     0.817803    87Ap     0.836588  
      88Ap     0.871982    89Ap     0.899244    90Ap     0.913840  
      39App    0.934363    91Ap     0.954595    40App    0.964117  
      92Ap     0.981624    93Ap     0.985571    41App    0.995275  
      94Ap     1.006311    95Ap     1.021902    96Ap     1.041570  
      97Ap     1.047694    42App    1.056312    43App    1.073802  
      98Ap     1.074967    44App    1.089599    45App    1.118233  
      99Ap     1.139985   100Ap     1.160973    46App    1.171954  
     101Ap     1.187196    47App    1.214213   102Ap     1.232142  
      48App    1.241606   103Ap     1.260411   104Ap     1.282893  
      49App    1.298648   105Ap     1.306415   106Ap     1.328109  
     107Ap     1.369945    50App    1.372574   108Ap     1.380129  
     109Ap     1.394443   110Ap     1.414004   111Ap     1.451572  
     112Ap     1.491385   113Ap     1.511396    51App    1.526407  
     114Ap     1.527037    52App    1.554732   115Ap     1.574833  
     116Ap     1.610802   117Ap     1.626175   118Ap     1.634059  
      53App    1.636997   119Ap     1.667275    54App    1.681152  
      55App    1.719172   120Ap     1.738073    56App    1.827129  
      57App    1.835706   121Ap     1.838129   122Ap     1.844619  
      58App    1.847323    59App    1.850949   123Ap     1.867992  
      60App    1.877109   124Ap     1.883809   125Ap     1.890388  
     126Ap     1.925405    61App    1.950110   127Ap     1.955053  
     128Ap     1.977539   129Ap     1.997165    62App    2.013888  
     130Ap     2.017864   131Ap     2.030704   132Ap     2.075742  
     133Ap     2.137284    63App    2.168190    64App    2.176386  
     134Ap     2.196802    65App    2.223506   135Ap     2.238835  
     136Ap     2.268085   137Ap     2.298044   138Ap     2.340083  
     139Ap     2.387028   140Ap     2.450197   141Ap     2.463780  
     142Ap     2.531069   143Ap     2.562305    66App    2.571384  
      67App    2.607730   144Ap     2.638631    68App    2.692013  
     145Ap     2.815391   146Ap     2.833782    69App    2.885087  
     147Ap     2.890576   148Ap     2.897385   149Ap     2.926091  
     150Ap     2.956121   151Ap     2.973536    70App    2.992734  
      71App    3.008112   152Ap     3.031438   153Ap     3.057539  
      72App    3.076445   154Ap     3.115414    73App    3.139913  
      74App    3.160567   155Ap     3.163006    75App    3.189172  
     156Ap     3.216540   157Ap     3.253109   158Ap     3.269295  
      76App    3.296241   159Ap     3.296898    77App    3.300658  
      78App    3.310893    79App    3.327258   160Ap     3.336690  
      80App    3.353848   161Ap     3.361259   162Ap     3.405843  
     163Ap     3.431626   164Ap     3.443758   165Ap     3.470376  
      81App    3.487100    82App    3.532166   166Ap     3.573457  
     167Ap     3.587196    83App    3.605922   168Ap     3.627542  
      84App    3.629635    85App    3.658815   169Ap     3.663556  
     170Ap     3.669245   171Ap     3.734157    86App    3.735766  
     172Ap     3.788099   173Ap     3.816680    87App    3.826276  
     174Ap     3.877623    88App    3.905110    89App    3.939167  
     175Ap     3.948045   176Ap     3.961070    90App    4.021152  
     177Ap     4.045744    91App    4.047438   178Ap     4.065653  
     179Ap     4.107273    92App    4.125358   180Ap     4.160209  
      93App    4.180063    94App    4.210692   181Ap     4.211237  
      95App    4.217613   182Ap     4.232117    96App    4.244170  
     183Ap     4.255457    97App    4.291719   184Ap     4.302252  
     185Ap     4.335271    98App    4.350526   186Ap     4.357323  
     187Ap     4.389179    99App    4.391040   188Ap     4.430173  
     189Ap     4.436354   100App    4.455373   190Ap     4.470431  
     191Ap     4.507053   192Ap     4.546141   193Ap     4.572084  
     194Ap     4.582259   195Ap     4.611797   196Ap     4.636717  
     101App    4.672082   197Ap     4.744745   198Ap     4.827959  
     199Ap     4.894816   200Ap     4.922361   201Ap     4.945939  
     102App    4.974889   202Ap     4.977398   103App    4.987309  
     104App    5.016391   203Ap     5.016831   105App    5.040204  
     204Ap     5.077684   106App    5.091235   205Ap     5.117708  
     107App    5.151334   108App    5.202553   206Ap     5.247613  
     109App    5.272395   207Ap     5.280670   208Ap     5.353641  
     209Ap     5.391543   110App    5.399235   111App    5.400201  
     210Ap     5.459190   211Ap     5.499200   112App    5.516544  
     212Ap     5.559127   113App    5.571968   213Ap     5.577889  
     114App    5.611377   214Ap     5.639235   215Ap     5.675523  
     115App    5.744481   216Ap     5.776809   116App    5.796981  
     217Ap     5.822402   117App    5.853177   118App    5.868410  
     218Ap     5.884586   219Ap     5.943831   220Ap     5.998490  
     119App    6.014638   221Ap     6.034642   120App    6.085277  
     222Ap     6.112199   223Ap     6.154507   224Ap     6.179590  
     225Ap     6.326054   226Ap     6.449583   227Ap     6.612695  
     228Ap     6.739572   229Ap     6.824477   230Ap     6.981814  
     231Ap     7.072403   232Ap     7.154114   233Ap     7.189818  
     234Ap     7.320030   121App   10.002605   235Ap    10.031901  
     122App   10.051658   236Ap    10.053695   123App   10.054300  
     237Ap    10.069421   124App   10.086198   238Ap    10.104574  
     239Ap    10.155201   240Ap    10.404709   125App   12.531656  
     241Ap    12.551788   126App   12.575890   242Ap    12.633323  
     243Ap    12.721250   244Ap    17.199779   245Ap    24.420905  
     246Ap    24.735481   247Ap    34.025705   248Ap    34.104765  
     249Ap    34.550945   127App   83.991975   250Ap    84.022111  
     251Ap    84.274945   252Ap    88.456467   253Ap   289.146693  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66389690334114

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4992282918200317
    Two-Electron Energy =                 266.3922995041515378
    Total Energy =                       -243.6638969033411399



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0096      Y:     0.5632      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0096      Y:     0.5632      Z:     0.0000     Total:     0.5633

  Dipole Moment: [D]
     X:     0.0244      Y:     1.4314      Z:     0.0000     Total:     1.4317


*** tstop() called on g1 at Wed Mar 13 12:41:53 2019
Module time:
	user time   =     100.47 seconds =       1.67 minutes
	system time =       0.79 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =     877.03 seconds =      14.62 minutes
	system time =       8.63 seconds =       0.14 minutes
	total time  =        298 seconds =       4.97 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:41:53 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6638969033411399 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393130017539800 [Eh]
	 Opposite-Spin Energy      =      -0.8068659067454134 [Eh]
	 Correlation Energy        =      -1.0461789084993933 [Eh]
	 Total Energy              =    -244.7100758118405395 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797710005846600 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682390880944960 [Eh]
	 SCS Correlation Energy    =      -1.0480100886791559 [Eh]
	 SCS Total Energy          =    -244.7119069920202890 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:41:57 2019
Module time:
	user time   =      10.82 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     887.85 seconds =      14.80 minutes
	system time =       8.97 seconds =       0.15 minutes
	total time  =        302 seconds =       5.03 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71007581184054)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:41:57 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.019955015546     4.459792321462     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29944  B =      0.00606  C =      0.00595 [cm^-1]
  Rotational constants: A =   8976.87963  B =    181.68968  C =    178.29296 [MHz]
  Nuclear repulsion =  317.687669586369225

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7652042511E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.42990729848236   -2.88430e+02   2.66168e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -428.48109157458629   -1.40051e+02   2.53174e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -405.79242497557630    2.26887e+01   2.22141e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -490.77968718220160   -8.49873e+01   1.41438e-01 DIIS
   @DF-RHF iter   4:  -448.97513653149537    4.18046e+01   1.27199e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   5:  -523.45934921783044   -7.44842e+01   5.16139e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -491.31318660678187    3.21462e+01   9.18975e-02 DIIS
   @DF-RHF iter   7:  -540.04665990203114   -4.87335e+01   1.07525e-02 DIIS
   @DF-RHF iter   8:  -540.19378086514837   -1.47121e-01   5.31038e-03 DIIS
   @DF-RHF iter   9:  -540.22866637886409   -3.48855e-02   2.50339e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.24520245030885   -1.65361e-02   7.49553e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.24522899863086   -2.65483e-05   2.80803e-07 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.24522899900808   -3.77213e-10   1.23098e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.665043     2Ap   -15.648761     3Ap   -15.615242  
       4Ap   -11.454702     5Ap   -11.344926     6Ap    -7.589031  
       7Ap    -5.438677     8Ap    -5.437210     1App   -5.436535  
       9Ap    -2.132671    10Ap    -2.132165     2App   -2.131448  
       3App   -2.130126    11Ap    -2.130071    12Ap    -1.383507  
      13Ap    -1.253758    14Ap    -1.220422    15Ap    -1.018745  
      16Ap    -0.901425    17Ap    -0.836007    18Ap    -0.797967  
      19Ap    -0.747270    20Ap    -0.721150     4App   -0.703986  
      21Ap    -0.701488    22Ap    -0.671491    23Ap    -0.624054  
       5App   -0.620078     6App   -0.478788     7App   -0.453177  
      24Ap    -0.266686    25Ap    -0.257099     8App   -0.253996  

    Virtual:                                                              

      26Ap     0.109889    27Ap     0.133526     9App    0.146290  
      28Ap     0.171973    29Ap     0.197700    10App    0.215414  
      30Ap     0.217710    31Ap     0.242882    32Ap     0.275195  
      33Ap     0.348467    34Ap     0.369388    35Ap     0.457821  
      36Ap     0.459864    37Ap     0.501480    38Ap     0.571539  
      11App    0.575626    39Ap     0.619654    40Ap     0.637346  
      12App    0.657274    41Ap     0.667853    42Ap     0.677954  
      13App    0.685922    43Ap     0.701398    44Ap     0.708300  
      14App    0.725423    45Ap     0.733278    15App    0.740157  
      46Ap     0.746178    47Ap     0.775659    48Ap     0.802951  
      49Ap     0.814655    16App    0.824250    50Ap     0.847798  
      51Ap     0.870300    52Ap     0.917173    53Ap     0.954056  
      17App    0.961323    18App    1.000928    54Ap     1.008412  
      55Ap     1.030484    56Ap     1.056303    19App    1.060647  
      57Ap     1.117701    58Ap     1.189990    59Ap     1.260674  
      60Ap     1.315080    20App    1.329221    61Ap     1.336915  
      21App    1.434545    62Ap     1.446784    22App    1.472583  
      23App    1.529824    63Ap     1.544567    24App    1.544988  
      64Ap     1.584765    65Ap     1.629138    25App    1.716743  
      26App    1.783128    66Ap     1.892271    67Ap     1.960456  
      27App    1.966583    68Ap     1.997157    28App    2.026960  
      69Ap     2.060765    29App    2.100634    70Ap     2.101996  
      71Ap     2.107681    72Ap     2.149155    30App    2.180439  
      73Ap     2.201730    74Ap     2.228063    75Ap     2.264051  
      76Ap     2.315177    77Ap     2.416654    78Ap     2.445056  
      31App    2.530820    79Ap     2.574133    80Ap     2.602693  
      81Ap     2.628764    82Ap     2.692914    32App    2.738565  
      83Ap     2.787530    33App    2.809211    34App    2.837434  
      35App    2.907219    84Ap     2.910863    36App    3.062501  
      37App    3.121331    85Ap     3.182514    38App    3.227593  
      86Ap     3.253428    87Ap     3.301596    88Ap     3.345990  
      89Ap     3.411875    90Ap     3.523861    91Ap     3.543295  
      92Ap     3.559916    93Ap     3.960757    94Ap     4.024440  
      39App   19.281560    95Ap    19.322807    96Ap    19.431437  
      97Ap    56.611481  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24522899900808

   => Energetics <=

    Nuclear Repulsion Energy =            317.6876695863692248
    One-Electron Energy =               -1479.4703946466183879
    Two-Electron Energy =                 621.5374960612409723
    Total Energy =                       -540.2452289990080772


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.019955015546     4.459792321462     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29944  B =      0.00606  C =      0.00595 [cm^-1]
  Rotational constants: A =   8976.87963  B =    181.68968  C =    178.29296 [MHz]
  Nuclear repulsion =  317.687669586369225

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.2962086318E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.38425238390857   -5.40384e+02   1.34528e-02 
   @DF-RHF iter   1:  -540.53402242107791   -1.49770e-01   4.44047e-04 
   @DF-RHF iter   2:  -540.53554616160454   -1.52374e-03   8.91450e-05 DIIS
   @DF-RHF iter   3:  -540.53567512584277   -1.28964e-04   3.76648e-05 DIIS
   @DF-RHF iter   4:  -540.53569432881568   -1.92030e-05   9.91744e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.53569744511901   -3.11630e-06   6.48114e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.53569744511992   -9.09495e-13   9.49689e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.661543     2Ap   -15.645607     3Ap   -15.612573  
       4Ap   -11.449788     5Ap   -11.335731     6Ap    -7.605360  
       7Ap    -5.453918     8Ap    -5.453598     1App   -5.453298  
       9Ap    -2.148199    10Ap    -2.147973     2App   -2.147598  
       3App   -2.147257    11Ap    -2.147239    12Ap    -1.393463  
      13Ap    -1.264855    14Ap    -1.232394    15Ap    -1.024954  
      16Ap    -0.905523    17Ap    -0.833598    18Ap    -0.798400  
      19Ap    -0.755651    20Ap    -0.720202     4App   -0.701749  
      21Ap    -0.700551    22Ap    -0.668315    23Ap    -0.621402  
       5App   -0.617795     6App   -0.477464     7App   -0.452030  
      24Ap    -0.279596    25Ap    -0.270442     8App   -0.267271  

    Virtual:                                                              

      26Ap     0.025226    27Ap     0.049197    28Ap     0.068522  
      29Ap     0.084237     9App    0.085258    30Ap     0.094910  
      31Ap     0.095893    10App    0.113263    32Ap     0.117357  
      11App    0.119677    33Ap     0.127390    12App    0.152298  
      34Ap     0.165504    35Ap     0.166300    36Ap     0.176279  
      13App    0.186897    37Ap     0.196461    14App    0.205587  
      38Ap     0.216029    15App    0.220173    39Ap     0.227639  
      40Ap     0.235053    16App    0.236982    41Ap     0.247236  
      42Ap     0.250499    43Ap     0.262877    17App    0.271807  
      44Ap     0.274031    45Ap     0.279664    18App    0.285348  
      46Ap     0.287105    47Ap     0.300856    19App    0.311311  
      48Ap     0.319743    49Ap     0.333618    20App    0.338356  
      50Ap     0.339686    51Ap     0.341895    21App    0.354218  
      52Ap     0.359553    22App    0.365453    53Ap     0.376320  
      54Ap     0.382173    55Ap     0.386438    23App    0.393300  
      56Ap     0.405437    57Ap     0.413796    24App    0.416318  
      58Ap     0.425474    25App    0.433735    59Ap     0.439432  
      60Ap     0.439823    26App    0.450991    61Ap     0.461944  
      27App    0.464795    62Ap     0.470798    63Ap     0.484124  
      64Ap     0.488430    28App    0.491643    65Ap     0.499407  
      66Ap     0.514518    67Ap     0.518551    68Ap     0.534168  
      69Ap     0.540200    29App    0.550445    70Ap     0.562047  
      30App    0.563902    71Ap     0.568894    72Ap     0.582252  
      31App    0.587309    73Ap     0.587611    74Ap     0.604145  
      32App    0.620136    75Ap     0.620501    33App    0.632553  
      76Ap     0.641656    77Ap     0.655955    34App    0.660007  
      78Ap     0.669370    35App    0.684331    79Ap     0.696052  
      80Ap     0.716278    81Ap     0.727072    36App    0.737988  
      82Ap     0.741470    37App    0.764980    83Ap     0.770149  
      84Ap     0.780076    38App    0.807504    85Ap     0.811855  
      86Ap     0.842103    87Ap     0.848940    39App    0.859870  
      88Ap     0.871192    89Ap     0.883613    40App    0.898442  
      90Ap     0.912608    41App    0.921714    91Ap     0.922472  
      92Ap     0.938607    93Ap     0.970861    94Ap     1.001477  
      95Ap     1.025310    96Ap     1.035858    42App    1.049583  
      97Ap     1.068852    43App    1.088668    98Ap     1.110779  
      44App    1.116830    99Ap     1.117524   100Ap     1.123309  
     101Ap     1.147621   102Ap     1.169547    45App    1.173910  
     103Ap     1.179306    46App    1.195424   104Ap     1.196791  
      47App    1.201393   105Ap     1.206365    48App    1.226915  
      49App    1.249000   106Ap     1.250511   107Ap     1.254621  
      50App    1.254693   108Ap     1.257689   109Ap     1.278160  
      51App    1.289112   110Ap     1.300655   111Ap     1.327426  
      52App    1.341106   112Ap     1.341792    53App    1.351920  
     113Ap     1.365290    54App    1.380435   114Ap     1.395276  
      55App    1.437126   115Ap     1.439441   116Ap     1.441521  
     117Ap     1.490307    56App    1.499342   118Ap     1.519887  
     119Ap     1.524922   120Ap     1.572668    57App    1.574561  
     121Ap     1.594368   122Ap     1.622603   123Ap     1.632235  
     124Ap     1.643561   125Ap     1.677330    58App    1.683037  
      59App    1.691024   126Ap     1.715180   127Ap     1.736857  
     128Ap     1.746196   129Ap     1.759602    60App    1.762781  
     130Ap     1.801542    61App    1.820884   131Ap     1.849240  
      62App    1.849811    63App    1.893812   132Ap     1.908984  
      64App    1.945805   133Ap     1.961397   134Ap     1.978664  
      65App    1.996001   135Ap     2.026855    66App    2.042416  
     136Ap     2.050214   137Ap     2.084660   138Ap     2.116420  
      67App    2.118630   139Ap     2.134926   140Ap     2.168058  
     141Ap     2.193107   142Ap     2.250610    68App    2.289842  
     143Ap     2.336390   144Ap     2.386484   145Ap     2.469731  
     146Ap     2.522254   147Ap     2.588316   148Ap     2.596834  
     149Ap     2.659403    69App    2.718132   150Ap     2.754871  
      70App    2.759454    71App    2.815133   151Ap     2.931112  
     152Ap     2.962481    72App    2.994449   153Ap     3.021628  
     154Ap     3.028887   155Ap     3.039001   156Ap     3.090971  
      73App    3.097333   157Ap     3.110568    74App    3.140612  
     158Ap     3.166733   159Ap     3.193394    75App    3.212457  
      76App    3.249818   160Ap     3.255509    77App    3.277864  
     161Ap     3.299517    78App    3.325389   162Ap     3.338726  
     163Ap     3.388461   164Ap     3.404032    79App    3.421627  
     165Ap     3.427856    80App    3.440211    81App    3.449661  
     166Ap     3.466607    82App    3.474011   167Ap     3.489730  
      83App    3.503551   168Ap     3.533283   169Ap     3.548032  
     170Ap     3.561008    84App    3.589566   171Ap     3.597300  
      85App    3.610088   172Ap     3.613424    86App    3.615253  
      87App    3.625068   173Ap     3.642487   174Ap     3.667928  
      88App    3.681922   175Ap     3.704397   176Ap     3.725825  
     177Ap     3.740459    89App    3.755059    90App    3.768750  
     178Ap     3.776938    91App    3.786389   179Ap     3.797658  
     180Ap     3.822460    92App    3.855945   181Ap     3.875022  
     182Ap     3.933165    93App    3.960564   183Ap     3.993314  
     184Ap     4.021918    94App    4.054030   185Ap     4.081568  
      95App    4.088817   186Ap     4.121018    96App    4.145272  
     187Ap     4.185074    97App    4.207495   188Ap     4.218267  
     189Ap     4.246096    98App    4.260726    99App    4.295003  
     190Ap     4.306454   191Ap     4.341840   100App    4.348792  
     192Ap     4.349451   101App    4.368207   102App    4.403540  
     193Ap     4.403898   103App    4.421967   194Ap     4.456142  
     195Ap     4.486240   104App    4.491627   105App    4.515770  
     196Ap     4.542015   197Ap     4.560018   106App    4.563842  
     198Ap     4.569374   199Ap     4.609024   200Ap     4.649612  
     201Ap     4.679473   202Ap     4.709370   203Ap     4.713792  
     204Ap     4.745250   205Ap     4.764297   107App    4.780805  
     206Ap     4.886896   207Ap     4.953585   208Ap     5.020394  
     209Ap     5.048483   210Ap     5.082640   211Ap     5.109492  
     108App    5.122519   109App    5.139384   110App    5.145757  
     212Ap     5.152971   213Ap     5.165120   111App    5.174929  
     112App    5.246520   214Ap     5.253012   215Ap     5.266919  
     113App    5.288085   114App    5.326350   216Ap     5.377934  
     115App    5.387921   217Ap     5.413407   218Ap     5.498511  
     219Ap     5.521814   116App    5.532835   117App    5.542756  
     220Ap     5.582156   221Ap     5.629921   118App    5.651057  
     119App    5.676922   222Ap     5.691964   223Ap     5.715668  
     120App    5.739818   224Ap     5.759060   225Ap     5.809080  
     121App    5.890054   226Ap     5.909823   122App    5.936860  
     227Ap     5.960613   123App    5.973523   228Ap     6.007826  
     124App    6.013019   229Ap     6.095228   230Ap     6.139144  
     125App    6.169568   231Ap     6.180368   126App    6.227449  
     232Ap     6.244176   233Ap     6.289319   234Ap     6.331623  
     235Ap     6.472016   236Ap     6.586733   237Ap     6.756055  
     238Ap     6.882440   239Ap     6.975963   240Ap     7.132161  
     241Ap     7.219411   242Ap     7.304298   243Ap     7.354715  
     244Ap     7.468879   245Ap    24.565247   246Ap    24.841297  
     247Ap    34.172351   248Ap    34.252264   249Ap    34.699776  
     127App   35.365421   250Ap    35.391110   251Ap    35.612703  
     252Ap    43.927919   253Ap   118.894164  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53569744511992

   => Energetics <=

    Nuclear Repulsion Energy =            317.6876695863692248
    One-Electron Energy =               -1479.6560545525371708
    Two-Electron Energy =                 621.4326875210479102
    Total Energy =                       -540.5356974451199221



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -48.1859      Y:   210.6947      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    49.7054      Y:  -216.8073      Z:     0.0000

  Dipole Moment: [e a0]
     X:     1.5195      Y:    -6.1127      Z:     0.0000     Total:     6.2987

  Dipole Moment: [D]
     X:     3.8622      Y:   -15.5368      Z:     0.0000     Total:    16.0097


*** tstop() called on g1 at Wed Mar 13 12:42:34 2019
Module time:
	user time   =     111.78 seconds =       1.86 minutes
	system time =       1.12 seconds =       0.02 minutes
	total time  =         37 seconds =       0.62 minutes
Total time:
	user time   =     999.63 seconds =      16.66 minutes
	system time =      10.10 seconds =       0.17 minutes
	total time  =        339 seconds =       5.65 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:42:34 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5356974451199221 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4591763612784180 [Eh]
	 Opposite-Spin Energy      =      -1.1975782198382343 [Eh]
	 Correlation Energy        =      -1.6567545811166524 [Eh]
	 Total Energy              =    -542.1924520262365377 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1530587870928060 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4370938638058812 [Eh]
	 SCS Correlation Energy    =      -1.5901526508986872 [Eh]
	 SCS Total Energy          =    -542.1258500960185529 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:42:38 2019
Module time:
	user time   =      13.69 seconds =       0.23 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1013.32 seconds =      16.89 minutes
	system time =      10.54 seconds =       0.18 minutes
	total time  =        343 seconds =       5.72 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19245202623654)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.049866437515        0.000000000000        0.000000000000
        2     -542.192452026237      -89.473811486076      -89.473811486076

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 2.2   -89.473811
Molecule: Setting geometry variable R to 2.300000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:42:39 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.071289652616     4.545610472438     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29840  B =      0.00583  C =      0.00572 [cm^-1]
  Rotational constants: A =   8945.75450  B =    174.68707  C =    171.53346 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7671314585E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97007242287405   -3.09701e+01   2.57329e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -167.89688495298248   -1.36927e+02   2.81201e-01 
   @DF-RHF iter   2:  -290.08442598674486   -1.22188e+02   1.55455e-01 DIIS
   @DF-RHF iter   3:  -295.29913951871720   -5.21471e+00   3.09819e-02 DIIS
   @DF-RHF iter   4:  -296.68356944418503   -1.38443e+00   7.54044e-03 DIIS
   @DF-RHF iter   5:  -296.72455933180714   -4.09899e-02   1.33243e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72676138906513   -2.20206e-03   1.59044e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72676253742907   -1.14836e-06   1.72167e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72676253743089   -1.81899e-12   9.92020e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.437759     2Ap    -5.286277     3Ap    -5.286096  
       1App   -5.286007     4Ap    -1.979812     5Ap    -1.979774  
       2App   -1.979696     3App   -1.979500     6Ap    -1.979489  
       7Ap    -0.584373     4App   -0.105902     8Ap    -0.105679  
       9Ap    -0.104892  

    Virtual:                                                              

      10Ap     0.176388    11Ap     0.255393    12Ap     0.258956  
       5App    0.318344    13Ap     0.340213    14Ap     0.353059  
      15Ap     0.386694    16Ap     0.438498    17Ap     0.482454  
       6App    0.506833    18Ap     0.518246    19Ap     0.562720  
      20Ap     0.598060     7App    0.604760    21Ap     0.646922  
      22Ap     0.701953    23Ap     0.731822     8App    0.742742  
      24Ap     0.764025     9App    0.788265    25Ap     0.810633  
      26Ap     0.825872    10App    0.836289    27Ap     0.853379  
      28Ap     0.875248    11App    0.889152    29Ap     0.890678  
      12App    0.890808    30Ap     0.912817    31Ap     0.940501  
      13App    0.965105    32Ap     1.030823    33Ap     1.077212  
      34Ap     1.116214    35Ap     1.160484    36Ap     1.206169  
      37Ap     1.302039    38Ap     1.336533    39Ap     1.375206  
      14App    1.602841    40Ap     1.682157    41Ap     1.778998  
      42Ap     1.831411    43Ap     1.850473    44Ap     1.890788  
      45Ap     1.910833    46Ap     1.963272    15App    2.022030  
      47Ap     2.058050    48Ap     2.157477    16App    2.166888  
      49Ap     2.193704    17App    2.210172    18App    2.232035  
      19App    2.260426    50Ap     2.283937    20App    2.299916  
      51Ap     2.359703    52Ap     2.385667    21App    2.414593  
      53Ap     2.442716    54Ap     2.462461    22App    2.493448  
      55Ap     2.508712    56Ap     2.528839    23App    2.571384  
      57Ap     2.680503    58Ap     2.751772    59Ap     2.770105  
      24App    2.802723    60Ap     2.827255    61Ap     2.943258  
      25App    2.948012    26App    2.977315    62Ap     3.071995  
      63Ap     3.090566    64Ap     3.164212    27App    3.202526  
      65Ap     3.247573    66Ap     3.306840    67Ap     3.323279  
      68Ap     3.395625    69Ap     3.446733    28App    3.524259  
      70Ap     3.536794    71Ap     3.600063    72Ap     3.677665  
      73Ap     3.967922    29App    4.039643    30App    4.063076  
      31App    4.105594    32App    4.144845    33App    4.196010  
      34App    4.240356    35App    4.318441    74Ap     4.374840  
      75Ap     4.436481    36App    4.464038    37App    4.481332  
      76Ap     4.485275    77Ap     4.541167    78Ap     4.706095  
      79Ap     4.882075    80Ap     4.970925    81Ap     5.084859  
      82Ap     5.142167    38App    5.249777    83Ap     5.278320  
      84Ap     5.514367    85Ap     5.915013    86Ap     6.301843  
      87Ap     6.328504    88Ap     6.437225    89Ap     6.439079  
      39App   19.430746    90Ap    19.465224    91Ap    19.552872  
      92Ap    19.578871    93Ap    19.745139    94Ap    26.769113  
      95Ap    26.943006    96Ap    27.058554    97Ap    56.755357  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72676253743089

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2630096335396956
    Two-Electron Energy =                 228.5362470961088377
    Total Energy =                       -296.7267625374308864


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.071289652616     4.545610472438     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29840  B =      0.00583  C =      0.00572 [cm^-1]
  Rotational constants: A =   8945.75450  B =    174.68707  C =    171.53346 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3071703402E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73122724469408   -2.96731e+02   1.16989e-03 
   @DF-RHF iter   1:  -296.74241130634704   -1.11841e-02   1.57450e-04 
   @DF-RHF iter   2:  -296.74342874580174   -1.01744e-03   4.98535e-05 DIIS
   @DF-RHF iter   3:  -296.74356707463659   -1.38329e-04   1.39063e-05 DIIS
   @DF-RHF iter   4:  -296.74357155678393   -4.48215e-06   4.46980e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74357227476833   -7.17984e-07   3.25659e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357227476821    1.13687e-13   2.77689e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464587     2Ap    -5.312772     1App   -5.312771  
       3Ap    -5.312769     2App   -2.006671     4Ap    -2.006671  
       5Ap    -2.006671     6Ap    -2.006665     3App   -2.006664  
       7Ap    -0.607663     4App   -0.126062     8Ap    -0.126040  
       9Ap    -0.126020  

    Virtual:                                                              

      10Ap     0.118355    11Ap     0.168221    12Ap     0.173943  
      13Ap     0.178734     5App    0.182771    14Ap     0.187803  
       6App    0.210664    15Ap     0.230081    16Ap     0.235514  
      17Ap     0.238278    18Ap     0.258533     7App    0.270431  
      19Ap     0.290831     8App    0.296229    20Ap     0.305229  
      21Ap     0.311069    22Ap     0.326113     9App    0.331278  
      23Ap     0.334390    10App    0.346225    24Ap     0.354059  
      11App    0.364114    25Ap     0.364353    26Ap     0.371627  
      27Ap     0.380294    28Ap     0.387592    12App    0.393167  
      29Ap     0.398155    13App    0.407152    30Ap     0.435275  
      31Ap     0.438454    14App    0.440660    32Ap     0.443303  
      33Ap     0.462247    34Ap     0.465117    15App    0.470845  
      16App    0.486136    35Ap     0.486582    36Ap     0.490759  
      17App    0.497388    37Ap     0.512051    18App    0.521408  
      38Ap     0.538385    39Ap     0.546367    40Ap     0.549324  
      19App    0.552256    41Ap     0.563128    20App    0.563867  
      42Ap     0.568919    43Ap     0.590278    21App    0.593132  
      44Ap     0.595715    45Ap     0.608861    46Ap     0.610656  
      22App    0.621063    47Ap     0.631855    48Ap     0.642677  
      23App    0.646275    49Ap     0.655791    50Ap     0.666001  
      51Ap     0.674187    52Ap     0.700027    53Ap     0.703839  
      24App    0.706399    25App    0.718501    26App    0.726956  
      54Ap     0.727016    55Ap     0.742028    27App    0.754835  
      56Ap     0.765094    28App    0.785009    57Ap     0.796833  
      29App    0.800435    58Ap     0.814177    59Ap     0.816653  
      30App    0.819888    60Ap     0.822765    61Ap     0.833706  
      31App    0.848565    62Ap     0.849553    63Ap     0.870556  
      64Ap     0.881384    65Ap     0.903410    32App    0.910719  
      66Ap     0.916889    67Ap     0.938919    33App    0.942673  
      68Ap     0.948856    34App    0.952966    69Ap     0.957268  
      70Ap     1.003492    71Ap     1.035157    72Ap     1.048010  
      35App    1.061573    73Ap     1.070859    74Ap     1.082122  
      75Ap     1.122456    76Ap     1.130791    36App    1.138768  
      77Ap     1.155963    78Ap     1.222959    79Ap     1.263032  
      80Ap     1.290552    81Ap     1.320717    37App    1.343681  
      38App    1.377381    82Ap     1.377641    83Ap     1.386407  
      39App    1.388762    84Ap     1.398110    40App    1.398231  
      41App    1.418342    85Ap     1.418822    86Ap     1.427135  
      42App    1.439253    87Ap     1.442414    43App    1.469984  
      88Ap     1.472543    89Ap     1.488424    44App    1.509540  
      90Ap     1.513706    91Ap     1.526117    45App    1.538332  
      92Ap     1.548077    46App    1.568735    93Ap     1.579262  
      94Ap     1.590680    95Ap     1.610098    47App    1.615717  
      96Ap     1.624237    97Ap     1.629787    48App    1.644293  
      98Ap     1.655349    99Ap     1.675192    49App    1.678604  
      50App    1.698083   100Ap     1.701668   101Ap     1.709692  
     102Ap     1.714733    51App    1.732358    52App    1.735035  
     103Ap     1.750526   104Ap     1.756129   105Ap     1.765293  
      53App    1.775709   106Ap     1.797901   107Ap     1.822261  
      54App    1.837622   108Ap     1.863458   109Ap     1.869908  
     110Ap     1.889906   111Ap     1.894651    55App    1.923422  
     112Ap     1.927166   113Ap     1.959925    56App    1.967437  
     114Ap     1.983702   115Ap     2.029106    57App    2.033780  
      58App    2.048075   116Ap     2.051547   117Ap     2.081330  
      59App    2.094718   118Ap     2.113468   119Ap     2.147836  
     120Ap     2.164933    60App    2.184882   121Ap     2.199399  
     122Ap     2.225737   123Ap     2.269469    61App    2.283949  
      62App    2.302444   124Ap     2.350180   125Ap     2.437160  
     126Ap     2.441126    63App    2.485914   127Ap     2.520921  
      64App    2.526694   128Ap     2.560261   129Ap     2.598864  
     130Ap     2.636698   131Ap     2.672403    65App    2.715446  
      66App    2.777216   132Ap     2.816666   133Ap     2.832321  
     134Ap     2.894422   135Ap     2.993031   136Ap     3.018002  
     137Ap     3.169698   138Ap     3.220330   139Ap     3.261766  
     140Ap     3.348257   141Ap     3.400306   142Ap     3.615377  
     143Ap     3.638940    67App    3.711482    68App    3.749759  
     144Ap     3.751305    69App    3.754500   145Ap     3.765228  
      70App    3.781260   146Ap     3.787679    71App    3.793121  
     147Ap     3.830785    72App    3.851736   148Ap     3.917996  
      73App    3.955083    74App    3.969415   149Ap     3.981829  
      75App    3.988694   150Ap     3.998076    76App    4.016493  
      77App    4.042288   151Ap     4.056403    78App    4.109754  
      79App    4.114015   152Ap     4.139400   153Ap     4.160399  
     154Ap     4.191518   155Ap     4.246159    80App    4.271675  
     156Ap     4.291648   157Ap     4.312269   158Ap     4.314387  
     159Ap     4.341763    81App    4.356268    82App    4.430527  
     160Ap     4.449444    83App    4.452573   161Ap     4.493260  
      84App    4.496959   162Ap     4.499324   163Ap     4.551575  
      85App    4.591102   164Ap     4.597474   165Ap     4.644837  
      86App    4.677921    87App    4.700221   166Ap     4.707252  
     167Ap     4.730083    88App    4.735051   168Ap     4.751924  
      89App    4.760681    90App    4.795116   169Ap     4.806726  
     170Ap     4.810595    91App    4.829995   171Ap     4.835402  
     172Ap     4.859539    92App    4.890921   173Ap     4.905312  
      93App    4.911420   174Ap     4.914441    94App    4.927701  
     175Ap     4.955892    95App    4.956563    96App    4.968343  
      97App    4.982076   176Ap     4.985840   177Ap     5.003961  
     178Ap     5.006020    98App    5.017184    99App    5.037308  
     179Ap     5.070358   180Ap     5.089553   100App    5.105375  
     181Ap     5.127691   182Ap     5.140799   183Ap     5.168102  
     101App    5.179750   102App    5.225238   184Ap     5.239948  
     185Ap     5.273791   186Ap     5.277611   187Ap     5.306503  
     103App    5.318748   188Ap     5.328042   189Ap     5.375287  
     190Ap     5.377306   191Ap     5.415083   192Ap     5.490331  
     104App    5.520648   193Ap     5.525245   194Ap     5.546886  
     195Ap     5.606150   196Ap     5.662417   197Ap     5.716009  
     198Ap     5.743071   199Ap     5.837091   200Ap     5.897921  
     201Ap     5.927002   202Ap     5.983107   105App    6.005964  
     203Ap     6.008338   106App    6.127312   204Ap     6.186018  
     205Ap     6.244149   206Ap     6.271567   107App    6.286143  
     108App    6.372434   207Ap     6.405819   109App    6.451254  
     110App    6.515776   111App    6.541417   208Ap     6.559779  
     112App    6.582742   209Ap     6.630576   210Ap     6.681257  
     113App    6.689103   114App    6.833184   211Ap     6.833794  
     212Ap     6.846999   115App    6.863976   213Ap     6.983633  
     214Ap     7.040119   116App    7.104201   215Ap     7.152711  
     216Ap     7.197151   117App    7.291780   118App    7.371821  
     119App    7.387572   217Ap     7.397582   120App    7.436638  
     121App    7.497382   122App    7.506713   218Ap     7.509931  
     123App    7.593787   124App    7.646783   219Ap     7.673771  
     220Ap     7.752724   125App    7.790287   221Ap     7.908258  
     126App    7.930354   222Ap     7.971794   223Ap     8.002300  
     224Ap     8.123415   225Ap     8.167376   226Ap     8.246220  
     227Ap     8.385921   228Ap     8.454024   229Ap     8.776916  
     230Ap     8.829353   231Ap     8.910429   232Ap     8.945388  
     233Ap     9.043661   234Ap     9.521665   235Ap     9.533218  
     236Ap     9.599065   237Ap     9.636564   238Ap     9.883909  
     239Ap     9.911040   240Ap    11.513158   241Ap    11.739011  
     242Ap    15.013785   243Ap    15.071971   244Ap    15.430642  
     127App   35.503968   245Ap    35.526454   246Ap    35.740131  
     247Ap    44.047094   248Ap    67.440879   249Ap    67.595093  
     250Ap    94.777543   251Ap    94.858161   252Ap    95.328899  
     253Ap   119.028996  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357227476821

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6430932893478030
    Two-Electron Energy =                 227.8995210145795625
    Total Energy =                       -296.7435722747682121



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -50.6111      Y:   214.7490      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    52.6355      Y:  -223.3394      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.0243      Y:    -8.5904      Z:     0.0000     Total:     8.8257

  Dipole Moment: [D]
     X:     5.1454      Y:   -21.8347      Z:     0.0000     Total:    22.4328


*** tstop() called on g1 at Wed Mar 13 12:43:07 2019
Module time:
	user time   =      87.29 seconds =       1.45 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =    1101.01 seconds =      18.35 minutes
	system time =      11.05 seconds =       0.18 minutes
	total time  =        372 seconds =       6.20 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:43:07 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435722747682121 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2125721614364473 [Eh]
	 Opposite-Spin Energy      =      -0.3831234041255260 [Eh]
	 Correlation Energy        =      -0.5956955655619733 [Eh]
	 Total Energy              =    -297.3392678403301943 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708573871454824 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4597480849506312 [Eh]
	 SCS Correlation Energy    =      -0.5306054720961136 [Eh]
	 SCS Total Energy          =    -297.2741777468643249 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:43:11 2019
Module time:
	user time   =       9.71 seconds =       0.16 minutes
	system time =       0.26 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1110.72 seconds =      18.51 minutes
	system time =      11.31 seconds =       0.19 minutes
	total time  =        376 seconds =       6.27 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33926784033019)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:43:11 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.071289652616     4.545610472438     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29840  B =      0.00583  C =      0.00572 [cm^-1]
  Rotational constants: A =   8945.75450  B =    174.68707  C =    171.53346 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7671314585E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.08925655038036   -2.41089e+02   8.22860e-02 
   @DF-RHF iter   1:  -243.22979867340348   -2.14054e+00   1.04199e-02 
   @DF-RHF iter   2:  -243.36127593781322   -1.31477e-01   4.27497e-03 DIIS
   @DF-RHF iter   3:  -243.38518316056729   -2.39072e-02   1.01140e-03 DIIS
   @DF-RHF iter   4:  -243.38745116912483   -2.26801e-03   2.55544e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38762746303362   -1.76294e-04   8.23376e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38762746487600   -1.84238e-09   4.57246e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793891     2Ap   -15.792201     3Ap   -15.792162  
       4Ap   -11.601141     5Ap   -11.447523     6Ap    -1.525494  
       7Ap    -1.389876     8Ap    -1.375763     9Ap    -1.136109  
      10Ap    -1.037892    11Ap    -0.979991    12Ap    -0.940718  
      13Ap    -0.865200    14Ap    -0.861614     1App   -0.827987  
      15Ap    -0.801321     2App   -0.746808    16Ap    -0.727917  
       3App   -0.623851     4App   -0.594442  

    Virtual:                                                              

      17Ap    -0.027269     5App    0.006362    18Ap     0.012500  
      19Ap     0.021533    20Ap     0.047716    21Ap     0.065682  
      22Ap     0.107429    23Ap     0.116414     6App    0.116471  
      24Ap     0.120568     7App    0.131047    25Ap     0.165871  
      26Ap     0.182730    27Ap     0.221716    28Ap     0.299653  
      29Ap     0.327205    30Ap     0.336828    31Ap     0.374580  
       8App    0.470442    32Ap     0.496086    33Ap     0.522224  
       9App    0.534064    34Ap     0.545655    35Ap     0.564292  
      36Ap     0.572082    37Ap     0.697437    38Ap     0.703246  
      10App    0.723479    39Ap     0.731417    40Ap     0.742576  
      41Ap     0.776653    42Ap     0.802341    11App    0.815988  
      12App    0.835547    43Ap     0.871854    44Ap     0.882727  
      45Ap     0.917940    13App    0.921831    46Ap     0.926834  
      47Ap     0.940876    14App    0.941263    15App    0.944930  
      48Ap     0.951364    49Ap     0.982069    16App    1.049763  
      50Ap     1.051642    51Ap     1.083744    52Ap     1.120402  
      53Ap     1.137046    54Ap     1.194637    17App    1.220209  
      55Ap     1.253297    18App    1.291465    56Ap     1.303921  
      19App    1.306916    20App    1.379883    21App    1.399158  
      57Ap     1.415406    58Ap     1.440705    59Ap     1.515379  
      22App    1.618332    23App    1.666729    60Ap     1.755252  
      61Ap     1.794762    24App    1.849819    62Ap     1.884077  
      25App    1.891548    63Ap     1.932827    26App    1.941165  
      64Ap     1.972865    65Ap     1.983690    66Ap     2.012204  
      67Ap     2.054989    27App    2.065988    68Ap     2.094494  
      69Ap     2.116483    70Ap     2.174755    71Ap     2.274385  
      72Ap     2.330495    28App    2.423610    73Ap     2.431051  
      74Ap     2.434902    75Ap     2.504411    76Ap     2.562616  
      29App    2.595657    77Ap     2.644608    30App    2.655114  
      31App    2.686574    32App    2.778889    78Ap     2.801584  
      33App    2.927783    34App    2.973317    79Ap     3.069073  
      35App    3.115643    80Ap     3.139145    81Ap     3.165410  
      82Ap     3.184750    83Ap     3.268210    84Ap     3.366364  
      85Ap     3.386946    86Ap     3.424158    87Ap     3.813386  
      88Ap     3.873374    36App    7.692546    89Ap     7.708109  
      90Ap     7.748225    91Ap     9.186260    37App   10.121704  
      92Ap    10.122298    38App   10.122977    93Ap    10.139131  
      94Ap    10.312522    39App   53.913266    95Ap    53.981585  
      96Ap    54.170656    97Ap   128.475454  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38762746487600

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9375228000178595
    Two-Electron Energy =                 266.1068634508145010
    Total Energy =                       -243.3876274648760045


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.071289652616     4.545610472438     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29840  B =      0.00583  C =      0.00572 [cm^-1]
  Rotational constants: A =   8945.75450  B =    174.68707  C =    171.53346 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3071703402E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52183459030266   -2.43522e+02   1.33848e-02 
   @DF-RHF iter   1:  -243.66290776932681   -1.41073e-01   4.22655e-04 
   @DF-RHF iter   2:  -243.66383355279169   -9.25783e-04   7.46947e-05 DIIS
   @DF-RHF iter   3:  -243.66389614878318   -6.25960e-05   2.75072e-05 DIIS
   @DF-RHF iter   4:  -243.66390548555512   -9.33677e-06   6.99438e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66390647237159   -9.86816e-07   1.49306e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66390647237179   -1.98952e-13   8.38260e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789428     3Ap   -15.787237  
       4Ap   -11.595723     5Ap   -11.440113     6Ap    -1.535200  
       7Ap    -1.400464     8Ap    -1.387139     9Ap    -1.142972  
      10Ap    -1.041992    11Ap    -0.976959    12Ap    -0.938343  
      13Ap    -0.861696    14Ap    -0.858969     1App   -0.826235  
      15Ap    -0.797591     2App   -0.745545    16Ap    -0.727185  
       3App   -0.622269     4App   -0.592857  

    Virtual:                                                              

      17Ap    -0.083747    18Ap    -0.060672    19Ap    -0.055756  
       5App   -0.049001    20Ap    -0.036715    21Ap    -0.030148  
      22Ap    -0.013406     6App   -0.009239    23Ap    -0.003870  
      24Ap     0.010155     7App    0.018368    25Ap     0.042848  
      26Ap     0.045329     8App    0.045632    27Ap     0.054959  
      28Ap     0.058515     9App    0.064860    10App    0.071569  
      29Ap     0.082527    11App    0.088325    30Ap     0.091545  
      31Ap     0.099583    32Ap     0.110033    12App    0.113649  
      33Ap     0.125411    13App    0.127414    34Ap     0.130511  
      35Ap     0.135158    36Ap     0.147502    14App    0.158506  
      37Ap     0.165739    38Ap     0.171655    15App    0.173206  
      39Ap     0.181257    40Ap     0.187102    16App    0.191981  
      41Ap     0.194470    42Ap     0.210315    17App    0.214449  
      43Ap     0.218595    44Ap     0.231709    45Ap     0.237118  
      18App    0.250185    19App    0.257666    46Ap     0.259016  
      47Ap     0.271941    48Ap     0.278458    49Ap     0.280772  
      20App    0.283349    50Ap     0.309069    21App    0.312486  
      51Ap     0.312672    52Ap     0.329093    53Ap     0.332053  
      22App    0.339672    23App    0.352841    54Ap     0.355427  
      55Ap     0.362462    56Ap     0.369267    57Ap     0.380042  
      24App    0.389623    58Ap     0.393692    59Ap     0.396520  
      25App    0.411439    60Ap     0.419986    61Ap     0.425853  
      62Ap     0.444865    26App    0.450433    63Ap     0.451264  
      64Ap     0.459397    65Ap     0.467313    27App    0.489526  
      66Ap     0.495602    67Ap     0.507214    28App    0.520419  
      68Ap     0.534445    69Ap     0.541382    29App    0.548406  
      70Ap     0.554579    30App    0.556025    71Ap     0.563744  
      72Ap     0.579590    31App    0.583874    32App    0.588657  
      73Ap     0.615590    74Ap     0.624814    33App    0.640433  
      75Ap     0.649725    34App    0.654374    76Ap     0.662201  
      35App    0.665645    77Ap     0.695780    78Ap     0.703342  
      79Ap     0.728881    80Ap     0.732001    81Ap     0.743762  
      36App    0.748742    82Ap     0.751115    37App    0.761486  
      83Ap     0.766865    84Ap     0.791463    38App    0.798199  
      85Ap     0.802868    86Ap     0.816879    87Ap     0.834770  
      88Ap     0.871313    89Ap     0.899845    90Ap     0.913585  
      39App    0.933820    91Ap     0.955185    40App    0.963705  
      92Ap     0.981412    93Ap     0.985609    41App    0.992499  
      94Ap     1.005613    95Ap     1.021141    96Ap     1.041116  
      97Ap     1.047025    42App    1.056039    43App    1.071939  
      98Ap     1.073186    44App    1.089609    45App    1.116273  
      99Ap     1.139290   100Ap     1.158375    46App    1.171357  
     101Ap     1.185750    47App    1.213682   102Ap     1.229876  
      48App    1.241528   103Ap     1.258609   104Ap     1.268706  
      49App    1.297892   105Ap     1.305574   106Ap     1.322119  
     107Ap     1.363476    50App    1.372580   108Ap     1.377336  
     109Ap     1.391773   110Ap     1.410431   111Ap     1.451611  
     112Ap     1.491084   113Ap     1.513255   114Ap     1.521857  
      51App    1.528004    52App    1.553921   115Ap     1.573107  
     116Ap     1.608069   117Ap     1.626036   118Ap     1.634685  
      53App    1.638311   119Ap     1.666865    54App    1.681125  
      55App    1.720617   120Ap     1.737515    56App    1.829748  
      57App    1.838463   121Ap     1.839534   122Ap     1.844973  
      58App    1.848582    59App    1.851555   123Ap     1.866315  
      60App    1.881460   124Ap     1.886670   125Ap     1.895930  
     126Ap     1.924628    61App    1.939155   127Ap     1.955171  
     128Ap     1.971533   129Ap     1.994953    62App    1.999758  
     130Ap     2.015240   131Ap     2.023674   132Ap     2.068861  
     133Ap     2.123618    63App    2.171060    64App    2.176153  
     134Ap     2.195339    65App    2.219943   135Ap     2.227274  
     136Ap     2.264001   137Ap     2.287965   138Ap     2.335249  
     139Ap     2.384931   140Ap     2.437050   141Ap     2.459602  
     142Ap     2.511712   143Ap     2.533198    66App    2.567770  
      67App    2.606860   144Ap     2.635650    68App    2.691288  
     145Ap     2.813161   146Ap     2.829215    69App    2.884936  
     147Ap     2.888206   148Ap     2.894903   149Ap     2.926358  
     150Ap     2.955547   151Ap     2.972641    70App    2.992678  
      71App    3.006932   152Ap     3.031256   153Ap     3.056639  
      72App    3.075570   154Ap     3.113223    73App    3.139640  
      74App    3.160049   155Ap     3.161772    75App    3.188695  
     156Ap     3.216375   157Ap     3.252000   158Ap     3.268890  
     159Ap     3.295172    76App    3.295325    77App    3.299489  
      78App    3.308899    79App    3.326652   160Ap     3.336584  
      80App    3.353434   161Ap     3.360962   162Ap     3.402355  
     163Ap     3.431152   164Ap     3.437286   165Ap     3.469312  
      81App    3.487032    82App    3.529232   166Ap     3.571877  
     167Ap     3.587089    83App    3.601554   168Ap     3.623314  
      84App    3.629450   169Ap     3.657803    85App    3.658699  
     170Ap     3.668811   171Ap     3.730335    86App    3.735677  
     172Ap     3.772911   173Ap     3.810397    87App    3.825293  
     174Ap     3.877318    88App    3.904026    89App    3.937667  
     175Ap     3.944097   176Ap     3.957116    90App    4.020209  
     177Ap     4.045221    91App    4.046280   178Ap     4.061002  
     179Ap     4.103044    92App    4.125159   180Ap     4.157108  
      93App    4.179983    94App    4.210157   181Ap     4.210773  
      95App    4.217278   182Ap     4.230285    96App    4.243770  
     183Ap     4.251299    97App    4.291374   184Ap     4.299761  
     185Ap     4.326069   186Ap     4.348714    98App    4.350244  
     187Ap     4.385630    99App    4.390839   188Ap     4.430025  
     189Ap     4.435870   100App    4.455202   190Ap     4.469707  
     191Ap     4.506238   192Ap     4.542873   193Ap     4.569196  
     194Ap     4.582036   195Ap     4.610773   196Ap     4.635159  
     101App    4.672026   197Ap     4.742217   198Ap     4.827785  
     199Ap     4.893239   200Ap     4.921903   201Ap     4.945195  
     102App    4.973735   202Ap     4.975109   103App    4.986762  
     203Ap     5.015484   104App    5.016164   105App    5.040108  
     204Ap     5.073960   106App    5.089934   205Ap     5.116344  
     107App    5.150562   108App    5.202514   206Ap     5.247360  
     109App    5.272176   207Ap     5.279784   208Ap     5.351856  
     209Ap     5.390862   110App    5.398868   111App    5.399828  
     210Ap     5.458794   211Ap     5.498603   112App    5.516435  
     212Ap     5.558422   113App    5.571880   213Ap     5.576669  
     114App    5.611125   214Ap     5.638631   215Ap     5.674762  
     115App    5.744413   216Ap     5.776421   116App    5.796611  
     217Ap     5.822033   117App    5.852742   118App    5.867931  
     218Ap     5.884531   219Ap     5.943245   220Ap     5.997922  
     119App    6.013953   221Ap     6.034628   120App    6.085225  
     222Ap     6.111636   223Ap     6.154310   224Ap     6.179162  
     225Ap     6.325528   226Ap     6.449229   227Ap     6.612476  
     228Ap     6.739376   229Ap     6.822552   230Ap     6.981418  
     231Ap     7.072510   232Ap     7.153290   233Ap     7.187684  
     234Ap     7.319401   121App   10.005127   235Ap    10.031350  
     122App   10.055646   236Ap    10.057259   123App   10.057948  
     237Ap    10.071586   124App   10.083623   238Ap    10.099550  
     239Ap    10.141193   240Ap    10.389739   125App   12.535387  
     241Ap    12.552916   126App   12.575845   242Ap    12.628651  
     243Ap    12.679719   244Ap    17.183467   245Ap    24.420284  
     246Ap    24.735240   247Ap    34.024359   248Ap    34.102764  
     249Ap    34.549239   127App   83.994279   250Ap    84.020528  
     251Ap    84.265463   252Ap    88.434663   253Ap   289.132300  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390647237179

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4990211356600867
    Two-Electron Energy =                 266.3920827789609120
    Total Energy =                       -243.6639064723718207



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5629      Z:     0.0000     Total:     0.5630

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4308      Z:     0.0000     Total:     1.4311


*** tstop() called on g1 at Wed Mar 13 12:43:41 2019
Module time:
	user time   =      91.38 seconds =       1.52 minutes
	system time =       0.75 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    1202.10 seconds =      20.04 minutes
	system time =      12.06 seconds =       0.20 minutes
	total time  =        406 seconds =       6.77 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:43:41 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639064723717922 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393089679941538 [Eh]
	 Opposite-Spin Energy      =      -0.8068486706233076 [Eh]
	 Correlation Energy        =      -1.0461576386174614 [Eh]
	 Total Energy              =    -244.7100641109892649 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797696559980512 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682184047479691 [Eh]
	 SCS Correlation Energy    =      -1.0479880607460204 [Eh]
	 SCS Total Energy          =    -244.7118945331177997 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:43:45 2019
Module time:
	user time   =      11.15 seconds =       0.19 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1213.25 seconds =      20.22 minutes
	system time =      12.43 seconds =       0.21 minutes
	total time  =        410 seconds =       6.83 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71006411098926)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:43:45 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.071289652616     4.545610472438     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29840  B =      0.00583  C =      0.00572 [cm^-1]
  Rotational constants: A =   8945.75450  B =    174.68707  C =    171.53346 [MHz]
  Nuclear repulsion =  314.833090236181988

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7671314585E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.43018771564556   -2.88430e+02   2.61657e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -428.22652464146790   -1.39796e+02   2.56063e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -406.95002044533152    2.12765e+01   2.17689e-01 DIIS
   @DF-RHF iter   3:  -490.22456769889391   -8.32745e+01   1.41960e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -459.71287563184165    3.05117e+01   1.18205e-01 DIIS
   @DF-RHF iter   5:  -520.00197368506053   -6.02891e+01   6.86895e-02 DIIS
   @DF-RHF iter   6:  -538.00730407791673   -1.80053e+01   3.44850e-02 DIIS
   @DF-RHF iter   7:  -540.07313632362468   -2.06583e+00   1.05664e-02 DIIS
   @DF-RHF iter   8:  -540.23584154741525   -1.62705e-01   2.56780e-03 DIIS
   @DF-RHF iter   9:  -540.24524271850942   -9.40117e-03   8.87211e-04 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.24726275671810   -2.02004e-03   8.88820e-06 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.24726294131983   -1.84602e-07   1.11827e-09 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.24726294131983    0.00000e+00   5.45163e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.667988     2Ap   -15.651906     3Ap   -15.621404  
       4Ap   -11.458438     5Ap   -11.346946     6Ap    -7.586316  
       7Ap    -5.435908     8Ap    -5.434464     1App   -5.433842  
       9Ap    -2.129811    10Ap    -2.129353     2App   -2.128694  
       3App   -2.127345    11Ap    -2.127297    12Ap    -1.386822  
      13Ap    -1.256787    14Ap    -1.224217    15Ap    -1.021128  
      16Ap    -0.904316    17Ap    -0.839395    18Ap    -0.798296  
      19Ap    -0.744224    20Ap    -0.723795     4App   -0.706553  
      21Ap    -0.705526    22Ap    -0.675112    23Ap    -0.626129  
       5App   -0.622974     6App   -0.481551     7App   -0.457303  
      24Ap    -0.263437    25Ap    -0.253461     8App   -0.250766  

    Virtual:                                                              

      26Ap     0.107816    27Ap     0.131520     9App    0.143124  
      28Ap     0.169563    29Ap     0.195465    10App    0.213556  
      30Ap     0.215556    31Ap     0.240198    32Ap     0.271608  
      33Ap     0.343345    34Ap     0.361948    35Ap     0.454336  
      36Ap     0.457454    37Ap     0.499549    38Ap     0.573595  
      11App    0.573667    39Ap     0.617608    40Ap     0.638867  
      12App    0.657505    41Ap     0.671735    42Ap     0.678514  
      13App    0.685550    43Ap     0.700278    44Ap     0.710504  
      45Ap     0.729526    14App    0.731654    15App    0.743453  
      46Ap     0.745631    47Ap     0.768431    48Ap     0.801163  
      49Ap     0.812530    16App    0.822382    50Ap     0.845639  
      51Ap     0.866094    52Ap     0.914433    53Ap     0.951108  
      17App    0.958417    54Ap     0.988128    18App    0.995155  
      55Ap     1.024392    56Ap     1.051198    19App    1.056509  
      57Ap     1.110406    58Ap     1.187591    59Ap     1.257322  
      60Ap     1.312325    20App    1.326975    61Ap     1.333070  
      21App    1.431453    62Ap     1.443036    22App    1.467614  
      23App    1.525788    63Ap     1.540526    24App    1.540738  
      64Ap     1.581091    65Ap     1.626623    25App    1.714918  
      26App    1.780624    66Ap     1.888398    67Ap     1.956030  
      27App    1.964415    68Ap     1.994662    28App    2.024007  
      69Ap     2.058146    29App    2.096730    70Ap     2.098994  
      71Ap     2.103771    72Ap     2.145903    30App    2.178026  
      73Ap     2.193637    74Ap     2.223690    75Ap     2.257951  
      76Ap     2.303743    77Ap     2.410513    78Ap     2.442651  
      31App    2.528657    79Ap     2.571092    80Ap     2.595403  
      81Ap     2.625751    82Ap     2.689943    32App    2.735109  
      83Ap     2.783998    33App    2.805235    34App    2.833672  
      35App    2.904007    84Ap     2.908575    36App    3.059259  
      37App    3.117451    85Ap     3.180135    38App    3.225196  
      86Ap     3.250879    87Ap     3.298379    88Ap     3.340949  
      89Ap     3.408100    90Ap     3.519979    91Ap     3.539488  
      92Ap     3.556012    93Ap     3.957051    94Ap     4.020374  
      39App   19.283312    95Ap    19.321701    96Ap    19.427236  
      97Ap    56.607527  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24726294131983

   => Energetics <=

    Nuclear Repulsion Energy =            314.8330902361819881
    One-Electron Energy =               -1473.7176997145149926
    Two-Electron Energy =                 618.6373465370131726
    Total Energy =                       -540.2472629413198320


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.071289652616     4.545610472438     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29840  B =      0.00583  C =      0.00572 [cm^-1]
  Rotational constants: A =   8945.75450  B =    174.68707  C =    171.53346 [MHz]
  Nuclear repulsion =  314.833090236181988

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3071703402E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.38624966619591   -5.40386e+02   1.35343e-02 
   @DF-RHF iter   1:  -540.53610563789948   -1.49856e-01   4.44234e-04 
   @DF-RHF iter   2:  -540.53764479784581   -1.53916e-03   8.88221e-05 DIIS
   @DF-RHF iter   3:  -540.53777607953339   -1.31282e-04   3.72497e-05 DIIS
   @DF-RHF iter   4:  -540.53779543217456   -1.93526e-05   9.99423e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.53779870574044   -3.27357e-06   7.09894e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.53779870574215   -1.70530e-12   1.18655e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.664550     2Ap   -15.648716     3Ap   -15.618680  
       4Ap   -11.453583     5Ap   -11.337837     6Ap    -7.602995  
       7Ap    -5.451554     8Ap    -5.451198     1App   -5.450923  
       9Ap    -2.145753    10Ap    -2.145570     2App   -2.145221  
       3App   -2.144824    11Ap    -2.144804    12Ap    -1.396822  
      13Ap    -1.267909    14Ap    -1.236259    15Ap    -1.027407  
      16Ap    -0.908460    17Ap    -0.837017    18Ap    -0.797783  
      19Ap    -0.753812    20Ap    -0.723188    21Ap    -0.704797  
       4App   -0.704385    22Ap    -0.671773    23Ap    -0.623563  
       5App   -0.620767     6App   -0.480306     7App   -0.456169  
      24Ap    -0.276769    25Ap    -0.267062     8App   -0.264301  

    Virtual:                                                              

      26Ap     0.023821    27Ap     0.047698    28Ap     0.067283  
      29Ap     0.084199     9App    0.085827    30Ap     0.093869  
      31Ap     0.097129    10App    0.111815    32Ap     0.116078  
      11App    0.117421    33Ap     0.126956    12App    0.150318  
      34Ap     0.163658    35Ap     0.165257    36Ap     0.176123  
      13App    0.184990    37Ap     0.194548    14App    0.205014  
      38Ap     0.214585    15App    0.219141    39Ap     0.226329  
      40Ap     0.233792    16App    0.236114    41Ap     0.245615  
      42Ap     0.247862    43Ap     0.262245    17App    0.270151  
      44Ap     0.273988    45Ap     0.277764    18App    0.283144  
      46Ap     0.285624    47Ap     0.300220    19App    0.308829  
      48Ap     0.317614    49Ap     0.331646    20App    0.336193  
      50Ap     0.336825    51Ap     0.339701    21App    0.352545  
      52Ap     0.357708    22App    0.363311    53Ap     0.373653  
      54Ap     0.379528    55Ap     0.384868    23App    0.391221  
      56Ap     0.402722    57Ap     0.412744    24App    0.414507  
      58Ap     0.424578    25App    0.433742    59Ap     0.436995  
      60Ap     0.437260    26App    0.449619    61Ap     0.459304  
      27App    0.464572    62Ap     0.468331    63Ap     0.483433  
      64Ap     0.487944    28App    0.489855    65Ap     0.498000  
      66Ap     0.512920    67Ap     0.517550    68Ap     0.532724  
      69Ap     0.538639    29App    0.549752    70Ap     0.560605  
      30App    0.561793    71Ap     0.570715    72Ap     0.579461  
      73Ap     0.586137    31App    0.588658    74Ap     0.600627  
      75Ap     0.616585    32App    0.616608    33App    0.627029  
      76Ap     0.637929    77Ap     0.653595    34App    0.657156  
      78Ap     0.666979    35App    0.681561    79Ap     0.690450  
      80Ap     0.710578    81Ap     0.723951    36App    0.732649  
      82Ap     0.734823    37App    0.763119    83Ap     0.765862  
      84Ap     0.773266    38App    0.800328    85Ap     0.809341  
      86Ap     0.838979    87Ap     0.845471    39App    0.857855  
      88Ap     0.867538    89Ap     0.881248    40App    0.895197  
      90Ap     0.909006    41App    0.918281    91Ap     0.918423  
      92Ap     0.936035    93Ap     0.968107    94Ap     0.999621  
      95Ap     1.023289    96Ap     1.034837    42App    1.047204  
      97Ap     1.068659    43App    1.086399    98Ap     1.103635  
      44App    1.115810    99Ap     1.116306   100Ap     1.126555  
     101Ap     1.144294   102Ap     1.166036    45App    1.173685  
     103Ap     1.175863   104Ap     1.191335    46App    1.193324  
     105Ap     1.199815    47App    1.203929    48App    1.223612  
     106Ap     1.247130   107Ap     1.249322    49App    1.250796  
      50App    1.255790   108Ap     1.258226   109Ap     1.275736  
      51App    1.289240   110Ap     1.293185   111Ap     1.323644  
     112Ap     1.332460    52App    1.336875    53App    1.348542  
     113Ap     1.364081    54App    1.373595   114Ap     1.392557  
      55App    1.429437   115Ap     1.434478   116Ap     1.437788  
     117Ap     1.486841    56App    1.494924   118Ap     1.516517  
     119Ap     1.521014   120Ap     1.568673    57App    1.573419  
     121Ap     1.588723   122Ap     1.615155   123Ap     1.628797  
     124Ap     1.640815   125Ap     1.668254    58App    1.677012  
      59App    1.688056   126Ap     1.707494   127Ap     1.729752  
     128Ap     1.743418   129Ap     1.755277    60App    1.757961  
     130Ap     1.795291    61App    1.817549    62App    1.844352  
     131Ap     1.846473    63App    1.895755   132Ap     1.912533  
      64App    1.942930   133Ap     1.962571   134Ap     1.981137  
      65App    1.992096   135Ap     2.019213    66App    2.037628  
     136Ap     2.046628   137Ap     2.078748   138Ap     2.109337  
      67App    2.114748   139Ap     2.129786   140Ap     2.160491  
     141Ap     2.186635   142Ap     2.233130    68App    2.287271  
     143Ap     2.299694   144Ap     2.380208   145Ap     2.465158  
     146Ap     2.518100   147Ap     2.581188   148Ap     2.593242  
     149Ap     2.656368    69App    2.712878   150Ap     2.751045  
      70App    2.754071    71App    2.811843   151Ap     2.927793  
     152Ap     2.956638    72App    2.992030   153Ap     3.017072  
     154Ap     3.024288   155Ap     3.035221   156Ap     3.087679  
      73App    3.095267   157Ap     3.104665    74App    3.137279  
     158Ap     3.163850   159Ap     3.189346    75App    3.208359  
      76App    3.247564   160Ap     3.250526    77App    3.275007  
     161Ap     3.295787    78App    3.321891   162Ap     3.336045  
     163Ap     3.384718   164Ap     3.400185    79App    3.418421  
     165Ap     3.425148    80App    3.436698    81App    3.446552  
     166Ap     3.463856    82App    3.470653   167Ap     3.484659  
      83App    3.501150   168Ap     3.518880   169Ap     3.541527  
     170Ap     3.557961    84App    3.587734   171Ap     3.594135  
      85App    3.612061   172Ap     3.614819    86App    3.616267  
      87App    3.627291   173Ap     3.640033   174Ap     3.661601  
      88App    3.676111   175Ap     3.684754   176Ap     3.717773  
     177Ap     3.732630    89App    3.752106    90App    3.763556  
     178Ap     3.770420    91App    3.771804   179Ap     3.794512  
     180Ap     3.817425    92App    3.853148   181Ap     3.868608  
     182Ap     3.930280    93App    3.956797   183Ap     3.990799  
     184Ap     4.009371    94App    4.049326   185Ap     4.075846  
      95App    4.084188   186Ap     4.104761    96App    4.141735  
     187Ap     4.182160    97App    4.202415   188Ap     4.208848  
     189Ap     4.235456    98App    4.257151    99App    4.292732  
     190Ap     4.301926   191Ap     4.338991   192Ap     4.345263  
     100App    4.345543   101App    4.365300   193Ap     4.397060  
     102App    4.400161   103App    4.419276   194Ap     4.450685  
     195Ap     4.478364   104App    4.488650   105App    4.512937  
     196Ap     4.532041   197Ap     4.557391   106App    4.561479  
     198Ap     4.566206   199Ap     4.603630   200Ap     4.645370  
     201Ap     4.675570   202Ap     4.704742   203Ap     4.710609  
     204Ap     4.740675   205Ap     4.758743   107App    4.778567  
     206Ap     4.883047   207Ap     4.950769   208Ap     5.017255  
     209Ap     5.045668   210Ap     5.078389   211Ap     5.106837  
     108App    5.118903   109App    5.134234   110App    5.142809  
     212Ap     5.147643   213Ap     5.156021   111App    5.171229  
     112App    5.241661   214Ap     5.243930   215Ap     5.256791  
     113App    5.283568   114App    5.323526   216Ap     5.375284  
     115App    5.385211   217Ap     5.410227   218Ap     5.493798  
     219Ap     5.517899   116App    5.529749   117App    5.538586  
     220Ap     5.578992   221Ap     5.626706   118App    5.647742  
     119App    5.674765   222Ap     5.688460   223Ap     5.711515  
     120App    5.736647   224Ap     5.755750   225Ap     5.804965  
     121App    5.886701   226Ap     5.906379   122App    5.933836  
     227Ap     5.957285   123App    5.970480   228Ap     6.005058  
     124App    6.009165   229Ap     6.091249   230Ap     6.134885  
     125App    6.165086   231Ap     6.177046   126App    6.223973  
     232Ap     6.240541   233Ap     6.286203   234Ap     6.328071  
     235Ap     6.468316   236Ap     6.583389   237Ap     6.752751  
     238Ap     6.879136   239Ap     6.970515   240Ap     7.128117  
     241Ap     7.216116   242Ap     7.300112   243Ap     7.348614  
     244Ap     7.464579   245Ap    24.560978   246Ap    24.838894  
     247Ap    34.167815   248Ap    34.245139   249Ap    34.693936  
     127App   35.365982   250Ap    35.388320   251Ap    35.603675  
     252Ap    43.909045   253Ap   118.890924  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53779870574215

   => Energetics <=

    Nuclear Repulsion Energy =            314.8330902361819881
    One-Electron Energy =               -1473.8922670250199189
    Two-Electron Energy =                 618.5213780830957830
    Total Energy =                       -540.5377987057421478



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -50.6111      Y:   214.7490      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    52.2249      Y:  -221.0652      Z:     0.0000

  Dipole Moment: [e a0]
     X:     1.6138      Y:    -6.3163      Z:     0.0000     Total:     6.5192

  Dipole Moment: [D]
     X:     4.1018      Y:   -16.0544      Z:     0.0000     Total:    16.5701


*** tstop() called on g1 at Wed Mar 13 12:44:18 2019
Module time:
	user time   =     104.56 seconds =       1.74 minutes
	system time =       1.10 seconds =       0.02 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    1317.81 seconds =      21.96 minutes
	system time =      13.53 seconds =       0.23 minutes
	total time  =        443 seconds =       7.38 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:44:18 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5377987057421478 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4581380935913687 [Eh]
	 Opposite-Spin Energy      =      -1.1962404905066253 [Eh]
	 Correlation Energy        =      -1.6543785840979939 [Eh]
	 Total Energy              =    -542.1921772898401741 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1527126978637895 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4354885886079503 [Eh]
	 SCS Correlation Energy    =      -1.5882012864717399 [Eh]
	 SCS Total Energy          =    -542.1259999922139059 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:44:23 2019
Module time:
	user time   =      14.16 seconds =       0.24 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1331.97 seconds =      22.20 minutes
	system time =      13.95 seconds =       0.23 minutes
	total time  =        448 seconds =       7.47 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19217728984017)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.049331951319        0.000000000000        0.000000000000
        2     -542.192177289840      -89.636806952465      -89.636806952465

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 2.3   -89.636807
Molecule: Setting geometry variable R to 2.400000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:44:23 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.122624289687     4.631428623413     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29738  B =      0.00561  C =      0.00551 [cm^-1]
  Rotational constants: A =   8915.15461  B =    168.06213  C =    165.13072 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7688349312E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.95873223928497   -3.09587e+01   2.57837e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -170.19299922222973   -1.39234e+02   2.80435e-01 
   @DF-RHF iter   2:  -290.11873583405804   -1.19926e+02   1.54000e-01 DIIS
   @DF-RHF iter   3:  -295.31031111060963   -5.19158e+00   3.11781e-02 DIIS
   @DF-RHF iter   4:  -296.68835063522380   -1.37804e+00   7.13178e-03 DIIS
   @DF-RHF iter   5:  -296.72476869674512   -3.64181e-02   1.26683e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72670812676108   -1.93943e-03   1.36351e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72670890999484   -7.83234e-07   1.14765e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72670890999547   -6.25278e-13   6.28445e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.437621     2Ap    -5.286139     3Ap    -5.285960  
       1App   -5.285874     4Ap    -1.979676     5Ap    -1.979637  
       2App   -1.979562     3App   -1.979367     6Ap    -1.979356  
       7Ap    -0.584269     4App   -0.105806     8Ap    -0.105600  
       9Ap    -0.104796  

    Virtual:                                                              

      10Ap     0.175075    11Ap     0.253253    12Ap     0.257164  
       5App    0.317261    13Ap     0.338268    14Ap     0.349834  
      15Ap     0.384697    16Ap     0.436077    17Ap     0.480839  
       6App    0.504383    18Ap     0.512547    19Ap     0.561358  
      20Ap     0.595867     7App    0.603397    21Ap     0.643905  
      22Ap     0.698570    23Ap     0.729577     8App    0.740325  
      24Ap     0.760841     9App    0.788337    25Ap     0.811070  
      26Ap     0.825922    10App    0.834167    27Ap     0.853546  
      28Ap     0.871962    11App    0.889238    29Ap     0.889813  
      12App    0.890305    30Ap     0.905592    31Ap     0.933862  
      13App    0.961337    32Ap     1.026494    33Ap     1.072916  
      34Ap     1.104436    35Ap     1.157612    36Ap     1.200488  
      37Ap     1.298307    38Ap     1.334083    39Ap     1.372561  
      14App    1.601758    40Ap     1.679972    41Ap     1.776294  
      42Ap     1.825281    43Ap     1.847718    44Ap     1.885329  
      45Ap     1.907544    46Ap     1.957726    15App    2.020843  
      47Ap     2.050977    48Ap     2.155702    16App    2.164541  
      49Ap     2.191609    17App    2.205000    18App    2.230607  
      19App    2.259374    50Ap     2.282032    20App    2.297996  
      51Ap     2.357198    52Ap     2.383242    21App    2.411358  
      53Ap     2.439876    54Ap     2.459375    22App    2.491539  
      55Ap     2.504910    56Ap     2.524089    23App    2.567946  
      57Ap     2.677042    58Ap     2.747346    59Ap     2.767262  
      24App    2.799788    60Ap     2.824302    61Ap     2.940931  
      25App    2.945573    26App    2.974048    62Ap     3.069094  
      63Ap     3.086595    64Ap     3.161348    27App    3.200903  
      65Ap     3.244289    66Ap     3.303736    67Ap     3.321036  
      68Ap     3.386562    69Ap     3.444709    28App    3.523062  
      70Ap     3.533637    71Ap     3.597726    72Ap     3.674780  
      73Ap     3.966126    29App    4.036531    30App    4.059795  
      31App    4.102368    32App    4.142213    33App    4.193507  
      34App    4.235323    35App    4.315293    74Ap     4.370533  
      75Ap     4.428347    36App    4.460810    37App    4.478425  
      76Ap     4.481138    77Ap     4.538135    78Ap     4.703341  
      79Ap     4.877723    80Ap     4.967909    81Ap     5.082601  
      82Ap     5.138521    38App    5.248635    83Ap     5.277060  
      84Ap     5.511388    85Ap     5.912380    86Ap     6.298892  
      87Ap     6.323561    88Ap     6.431321    89Ap     6.435974  
      39App   19.429959    90Ap    19.463140    91Ap    19.550269  
      92Ap    19.576324    93Ap    19.743909    94Ap    26.765866  
      95Ap    26.938130    96Ap    27.050128    97Ap    56.748811  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72670890999547

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2660938717481258
    Two-Electron Energy =                 228.5393849617526598
    Total Energy =                       -296.7267089099954660


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.122624289687     4.631428623413     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29738  B =      0.00561  C =      0.00551 [cm^-1]
  Rotational constants: A =   8915.15461  B =    168.06213  C =    165.13072 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3186643539E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73117249984728   -2.96731e+02   1.17655e-03 
   @DF-RHF iter   1:  -296.74240977146138   -1.12373e-02   1.57754e-04 
   @DF-RHF iter   2:  -296.74342968523064   -1.01991e-03   4.95658e-05 DIIS
   @DF-RHF iter   3:  -296.74356828728190   -1.38602e-04   1.37426e-05 DIIS
   @DF-RHF iter   4:  -296.74357270339641   -4.41611e-06   4.46456e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74357341226067   -7.08864e-07   3.20131e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357341226101   -3.41061e-13   2.71711e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464589     2Ap    -5.312774     1App   -5.312773  
       3Ap    -5.312772     2App   -2.006673     4Ap    -2.006673  
       5Ap    -2.006673     6Ap    -2.006667     3App   -2.006666  
       7Ap    -0.607666     4App   -0.126065     8Ap    -0.126043  
       9Ap    -0.126022  

    Virtual:                                                              

      10Ap     0.117474    11Ap     0.167255    12Ap     0.173145  
      13Ap     0.179409     5App    0.182849    14Ap     0.187597  
       6App    0.209636    15Ap     0.228990    16Ap     0.234358  
      17Ap     0.237207    18Ap     0.256786     7App    0.269310  
      19Ap     0.291041     8App    0.294850    20Ap     0.303954  
      21Ap     0.310050    22Ap     0.324562     9App    0.330917  
      23Ap     0.333238    10App    0.344792    24Ap     0.353112  
      25Ap     0.361888    11App    0.362495    26Ap     0.369672  
      27Ap     0.379120    28Ap     0.388181    12App    0.391895  
      29Ap     0.397135    13App    0.404667    30Ap     0.433516  
      31Ap     0.436519    14App    0.438572    32Ap     0.441665  
      33Ap     0.460932    34Ap     0.463547    15App    0.469394  
      35Ap     0.483742    16App    0.485088    36Ap     0.488415  
      17App    0.495002    37Ap     0.511638    18App    0.519739  
      38Ap     0.536696    39Ap     0.544417    40Ap     0.547248  
      19App    0.551520    41Ap     0.562300    20App    0.562503  
      42Ap     0.568790    43Ap     0.588381    21App    0.590491  
      44Ap     0.591865    45Ap     0.607414    46Ap     0.609599  
      22App    0.620467    47Ap     0.630236    48Ap     0.640060  
      23App    0.644996    49Ap     0.655073    50Ap     0.667092  
      51Ap     0.671499    52Ap     0.700246    53Ap     0.704205  
      24App    0.704434    25App    0.718090    26App    0.724062  
      54Ap     0.725821    55Ap     0.737452    27App    0.752094  
      56Ap     0.759682    28App    0.782252    57Ap     0.794808  
      29App    0.795477    58Ap     0.808420    59Ap     0.814367  
      30App    0.815053    60Ap     0.818709    61Ap     0.826833  
      31App    0.845060    62Ap     0.846155    63Ap     0.866285  
      64Ap     0.878049    65Ap     0.900725    32App    0.906564  
      66Ap     0.914389    67Ap     0.932847    33App    0.939484  
      68Ap     0.945429    34App    0.949912    69Ap     0.954408  
      70Ap     1.000658    71Ap     1.032668    72Ap     1.045701  
      35App    1.057570    73Ap     1.065201    74Ap     1.080394  
      75Ap     1.119691    76Ap     1.127492    36App    1.137007  
      77Ap     1.152810    78Ap     1.219383    79Ap     1.258866  
      80Ap     1.283891    81Ap     1.319457    37App    1.342470  
      82Ap     1.373229    38App    1.379715    83Ap     1.386402  
      39App    1.388616    84Ap     1.392959    40App    1.400000  
      41App    1.418933    85Ap     1.420585    86Ap     1.426692  
      42App    1.437804    87Ap     1.442509    43App    1.467424  
      88Ap     1.467713    89Ap     1.479594    44App    1.507940  
      90Ap     1.511347    91Ap     1.523532    45App    1.535546  
      92Ap     1.546785    46App    1.561923    93Ap     1.577077  
      94Ap     1.582081    95Ap     1.607140    47App    1.612313  
      96Ap     1.621083    97Ap     1.625627    48App    1.639169  
      98Ap     1.647798    99Ap     1.673858    49App    1.676683  
      50App    1.696056   100Ap     1.697068   101Ap     1.704635  
     102Ap     1.712130    51App    1.725484    52App    1.732758  
     103Ap     1.746409   104Ap     1.748879   105Ap     1.762765  
      53App    1.770613   106Ap     1.795182   107Ap     1.819444  
      54App    1.833036   108Ap     1.856785   109Ap     1.865063  
     110Ap     1.882207   111Ap     1.892778    55App    1.920962  
     112Ap     1.923024   113Ap     1.952027    56App    1.963127  
     114Ap     1.978780   115Ap     2.020458    57App    2.032895  
      58App    2.045332   116Ap     2.048825   117Ap     2.080440  
      59App    2.088970   118Ap     2.097435   119Ap     2.142938  
     120Ap     2.157902    60App    2.182432   121Ap     2.199372  
     122Ap     2.223033   123Ap     2.265660    61App    2.279769  
      62App    2.299085   124Ap     2.338822   125Ap     2.428842  
     126Ap     2.436976    63App    2.483408   127Ap     2.517584  
      64App    2.522252   128Ap     2.551399   129Ap     2.594032  
     130Ap     2.633469   131Ap     2.663745    65App    2.711466  
      66App    2.775063   132Ap     2.795655   133Ap     2.826568  
     134Ap     2.890112   135Ap     2.986633   136Ap     3.014281  
     137Ap     3.167083   138Ap     3.217826   139Ap     3.249657  
     140Ap     3.345083   141Ap     3.396296   142Ap     3.607182  
     143Ap     3.635994    67App    3.710394    68App    3.749641  
     144Ap     3.750815    69App    3.753909   145Ap     3.765198  
      70App    3.778925   146Ap     3.781748    71App    3.791686  
     147Ap     3.817164    72App    3.849672   148Ap     3.916652  
      73App    3.950571   149Ap     3.961886    74App    3.966571  
     150Ap     3.984557    75App    3.986020    76App    4.014188  
      77App    4.036007   151Ap     4.054485    78App    4.108674  
      79App    4.112145   152Ap     4.137677   153Ap     4.158716  
     154Ap     4.186769   155Ap     4.243622    80App    4.269318  
     156Ap     4.289205   157Ap     4.310222   158Ap     4.310745  
     159Ap     4.338746    81App    4.352954    82App    4.426329  
     160Ap     4.446228    83App    4.450807   161Ap     4.488981  
      84App    4.494626   162Ap     4.497634   163Ap     4.549921  
      85App    4.588589   164Ap     4.594364   165Ap     4.642135  
      86App    4.676447    87App    4.697638   166Ap     4.705097  
     167Ap     4.727345    88App    4.732237   168Ap     4.741931  
      89App    4.758510    90App    4.792884   169Ap     4.801122  
     170Ap     4.807807    91App    4.824559   171Ap     4.830758  
     172Ap     4.855849    92App    4.887909   173Ap     4.899918  
      93App    4.909450   174Ap     4.911370    94App    4.925448  
     175Ap     4.952871    95App    4.953168    96App    4.965178  
      97App    4.980108   176Ap     4.983149   177Ap     5.000413  
     178Ap     5.001559    98App    5.014708    99App    5.032972  
     179Ap     5.066304   180Ap     5.085637   100App    5.103836  
     181Ap     5.124234   182Ap     5.137366   183Ap     5.165946  
     101App    5.176795   102App    5.222682   184Ap     5.232644  
     185Ap     5.242364   186Ap     5.274126   187Ap     5.298964  
     103App    5.316937   188Ap     5.325564   189Ap     5.367265  
     190Ap     5.374417   191Ap     5.413826   192Ap     5.486111  
     104App    5.519353   193Ap     5.521177   194Ap     5.544426  
     195Ap     5.603436   196Ap     5.658531   197Ap     5.708663  
     198Ap     5.739154   199Ap     5.834226   200Ap     5.895045  
     201Ap     5.923655   202Ap     5.978526   105App    6.004715  
     203Ap     6.005494   106App    6.125809   204Ap     6.180742  
     205Ap     6.242206   206Ap     6.269399   107App    6.284020  
     108App    6.369745   207Ap     6.403363   109App    6.448316  
     110App    6.512720   111App    6.539096   208Ap     6.555736  
     112App    6.579953   209Ap     6.627218   210Ap     6.677860  
     113App    6.685581   114App    6.829492   211Ap     6.832001  
     212Ap     6.843161   115App    6.860859   213Ap     6.981709  
     214Ap     7.037194   116App    7.102391   215Ap     7.151237  
     216Ap     7.194724   117App    7.287347   118App    7.368713  
     119App    7.385385   217Ap     7.393163   120App    7.433917  
     121App    7.494256   122App    7.502755   218Ap     7.507006  
     123App    7.590267   124App    7.642118   219Ap     7.670803  
     220Ap     7.749326   125App    7.788359   221Ap     7.905307  
     126App    7.929178   222Ap     7.969569   223Ap     8.000459  
     224Ap     8.120061   225Ap     8.164554   226Ap     8.243304  
     227Ap     8.383329   228Ap     8.449595   229Ap     8.772383  
     230Ap     8.824718   231Ap     8.906251   232Ap     8.941629  
     233Ap     9.036228   234Ap     9.518295   235Ap     9.530634  
     236Ap     9.594250   237Ap     9.633399   238Ap     9.880681  
     239Ap     9.906620   240Ap    11.511925   241Ap    11.735736  
     242Ap    15.011130   243Ap    15.067298   244Ap    15.427304  
     127App   35.502522   245Ap    35.522194   246Ap    35.724874  
     247Ap    44.022652   248Ap    67.438017   249Ap    67.593571  
     250Ap    94.773874   251Ap    94.852928   252Ap    95.324981  
     253Ap   119.022683  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357341226101

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6430333303947009
    Two-Electron Energy =                 227.8994599181336866
    Total Energy =                       -296.7435734122610143



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -53.0363      Y:   218.8033      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    55.1578      Y:  -227.5560      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.1214      Y:    -8.7527      Z:     0.0000     Total:     9.0062

  Dipole Moment: [D]
     X:     5.3922      Y:   -22.2473      Z:     0.0000     Total:    22.8914


*** tstop() called on g1 at Wed Mar 13 12:44:50 2019
Module time:
	user time   =      81.46 seconds =       1.36 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =         27 seconds =       0.45 minutes
Total time:
	user time   =    1413.86 seconds =      23.56 minutes
	system time =      14.52 seconds =       0.24 minutes
	total time  =        475 seconds =       7.92 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:44:50 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435734122610143 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2124733030654299 [Eh]
	 Opposite-Spin Energy      =      -0.3827728664844160 [Eh]
	 Correlation Energy        =      -0.5952461695498459 [Eh]
	 Total Energy              =    -297.3388195818108670 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708244343551433 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4593274397812992 [Eh]
	 SCS Correlation Energy    =      -0.5301518741364425 [Eh]
	 SCS Total Energy          =    -297.2737252863974504 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:44:53 2019
Module time:
	user time   =       9.75 seconds =       0.16 minutes
	system time =       0.27 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    1423.61 seconds =      23.73 minutes
	system time =      14.79 seconds =       0.25 minutes
	total time  =        478 seconds =       7.97 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33881958181087)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:44:53 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.122624289687     4.631428623413     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29738  B =      0.00561  C =      0.00551 [cm^-1]
  Rotational constants: A =   8915.15461  B =    168.06213  C =    165.13072 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7688349312E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.08993261463874   -2.41090e+02   8.22145e-02 
   @DF-RHF iter   1:  -243.22977757638995   -2.13984e+00   1.04197e-02 
   @DF-RHF iter   2:  -243.36125274652210   -1.31475e-01   4.24539e-03 DIIS
   @DF-RHF iter   3:  -243.38515766318147   -2.39049e-02   1.01846e-03 DIIS
   @DF-RHF iter   4:  -243.38742572734640   -2.26806e-03   2.53842e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38760207715148   -1.76350e-04   8.29245e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38760207899475   -1.84326e-09   4.57050e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793882     2Ap   -15.792180     3Ap   -15.792142  
       4Ap   -11.601127     5Ap   -11.447514     6Ap    -1.525481  
       7Ap    -1.389864     8Ap    -1.375751     9Ap    -1.136098  
      10Ap    -1.037881    11Ap    -0.979977    12Ap    -0.940707  
      13Ap    -0.865190    14Ap    -0.861605     1App   -0.827979  
      15Ap    -0.801309     2App   -0.746802    16Ap    -0.727908  
       3App   -0.623847     4App   -0.594432  

    Virtual:                                                              

      17Ap    -0.027738     5App    0.006464    18Ap     0.012112  
      19Ap     0.021615    20Ap     0.048103    21Ap     0.065529  
      22Ap     0.106952    23Ap     0.115427     6App    0.116514  
      24Ap     0.119977     7App    0.133560    25Ap     0.165611  
      26Ap     0.182068    27Ap     0.221737    28Ap     0.294263  
      29Ap     0.324723    30Ap     0.335261    31Ap     0.373361  
       8App    0.470440    32Ap     0.496330    33Ap     0.522170  
       9App    0.534008    34Ap     0.546119    35Ap     0.564522  
      36Ap     0.574220    37Ap     0.697258    38Ap     0.703211  
      10App    0.723487    39Ap     0.731191    40Ap     0.742731  
      41Ap     0.776673    42Ap     0.802947    11App    0.816701  
      12App    0.836816    43Ap     0.874363    44Ap     0.884050  
      45Ap     0.915317    13App    0.923856    46Ap     0.928710  
      47Ap     0.935181    14App    0.943436    48Ap     0.945593  
      15App    0.947654    49Ap     0.981796    16App    1.051861  
      50Ap     1.053117    51Ap     1.084559    52Ap     1.119224  
      53Ap     1.130923    54Ap     1.194847    17App    1.220073  
      55Ap     1.251127    18App    1.290934    56Ap     1.303447  
      19App    1.304682    20App    1.379320    21App    1.398736  
      57Ap     1.413459    58Ap     1.439976    59Ap     1.515286  
      22App    1.618340    23App    1.666680    60Ap     1.753270  
      61Ap     1.794000    24App    1.849710    62Ap     1.883853  
      25App    1.891429    63Ap     1.932457    26App    1.940669  
      64Ap     1.972232    65Ap     1.982465    66Ap     2.012032  
      67Ap     2.043723    27App    2.065997    68Ap     2.094089  
      69Ap     2.112784    70Ap     2.170038    71Ap     2.272764  
      72Ap     2.330503    28App    2.423617    73Ap     2.428272  
      74Ap     2.434709    75Ap     2.504016    76Ap     2.562568  
      29App    2.595538    77Ap     2.644362    30App    2.654432  
      31App    2.686472    32App    2.778689    78Ap     2.801545  
      33App    2.927712    34App    2.973176    79Ap     3.068970  
      35App    3.115644    80Ap     3.139022    81Ap     3.165226  
      82Ap     3.184139    83Ap     3.267518    84Ap     3.365384  
      85Ap     3.386840    86Ap     3.423649    87Ap     3.813184  
      88Ap     3.873139    36App    7.695978    89Ap     7.710728  
      90Ap     7.751450    91Ap     9.186449    37App   10.125446  
      92Ap    10.125859    38App   10.125871    93Ap    10.139416  
      94Ap    10.287285    39App   53.915553    95Ap    53.980207  
      96Ap    54.173965    97Ap   128.468870  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38760207899475

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9379151721275321
    Two-Electron Energy =                 266.1072812088054320
    Total Energy =                       -243.3876020789947461


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.122624289687     4.631428623413     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29738  B =      0.00561  C =      0.00551 [cm^-1]
  Rotational constants: A =   8915.15461  B =    168.06213  C =    165.13072 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3186643539E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52183253254492   -2.43522e+02   1.33839e-02 
   @DF-RHF iter   1:  -243.66291065491171   -1.41078e-01   4.22688e-04 
   @DF-RHF iter   2:  -243.66383859367849   -9.27939e-04   7.47400e-05 DIIS
   @DF-RHF iter   3:  -243.66390141134218   -6.28177e-05   2.75212e-05 DIIS
   @DF-RHF iter   4:  -243.66391077352856   -9.36219e-06   7.05805e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391176753612   -9.94008e-07   1.50485e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391176753652   -3.97904e-13   8.78728e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789517     2Ap   -15.789430     3Ap   -15.787246  
       4Ap   -11.595726     5Ap   -11.440115     6Ap    -1.535203  
       7Ap    -1.400467     8Ap    -1.387143     9Ap    -1.142974  
      10Ap    -1.041995    11Ap    -0.976962    12Ap    -0.938346  
      13Ap    -0.861699    14Ap    -0.858972     1App   -0.826238  
      15Ap    -0.797594     2App   -0.745548    16Ap    -0.727187  
       3App   -0.622273     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.083825    18Ap    -0.060280    19Ap    -0.055671  
       5App   -0.048336    20Ap    -0.036724    21Ap    -0.029989  
      22Ap    -0.013357     6App   -0.009374    23Ap    -0.004430  
      24Ap     0.009482     7App    0.018283    25Ap     0.042655  
      26Ap     0.045194     8App    0.045740    27Ap     0.055146  
      28Ap     0.057929     9App    0.064773    10App    0.071630  
      29Ap     0.082401    11App    0.088606    30Ap     0.091554  
      31Ap     0.100032    32Ap     0.110153    12App    0.114149  
      33Ap     0.124965    13App    0.126953    34Ap     0.130585  
      35Ap     0.134711    36Ap     0.147283    14App    0.158153  
      37Ap     0.164972    15App    0.171827    38Ap     0.172056  
      39Ap     0.181289    40Ap     0.187617    16App    0.190652  
      41Ap     0.194782    42Ap     0.210163    17App    0.213162  
      43Ap     0.215670    44Ap     0.231191    45Ap     0.237230  
      18App    0.248927    19App    0.257282    46Ap     0.259021  
      47Ap     0.271367    48Ap     0.277723    49Ap     0.279760  
      20App    0.282393    50Ap     0.307423    51Ap     0.309120  
      21App    0.312165    52Ap     0.328532    53Ap     0.331330  
      22App    0.339312    23App    0.352321    54Ap     0.353672  
      55Ap     0.360329    56Ap     0.369179    57Ap     0.378961  
      24App    0.389083    58Ap     0.393292    59Ap     0.395991  
      25App    0.411719    60Ap     0.419753    61Ap     0.424698  
      62Ap     0.444320    26App    0.449908    63Ap     0.450073  
      64Ap     0.458607    65Ap     0.466467    27App    0.488875  
      66Ap     0.491252    67Ap     0.507594    28App    0.519878  
      68Ap     0.534263    69Ap     0.544370    29App    0.548575  
      70Ap     0.555607    30App    0.556572    71Ap     0.563676  
      72Ap     0.581214    31App    0.583134    32App    0.589762  
      73Ap     0.614524    74Ap     0.624154    33App    0.636317  
      75Ap     0.648814    34App    0.651115    76Ap     0.659960  
      35App    0.664770    77Ap     0.689521    78Ap     0.701824  
      79Ap     0.719996    80Ap     0.728941    81Ap     0.743128  
      36App    0.748661    82Ap     0.748873    37App    0.761236  
      83Ap     0.766282    84Ap     0.789033    38App    0.797595  
      85Ap     0.800130    86Ap     0.816053    87Ap     0.833411  
      88Ap     0.870695    89Ap     0.900335    90Ap     0.913510  
      39App    0.933247    91Ap     0.955533    40App    0.963351  
      92Ap     0.981166    93Ap     0.985256    41App    0.990066  
      94Ap     1.004962    95Ap     1.020209    96Ap     1.040731  
      97Ap     1.046219    42App    1.055794    43App    1.070502  
      98Ap     1.071516    44App    1.089608    45App    1.114813  
      99Ap     1.138639   100Ap     1.155843    46App    1.170881  
     101Ap     1.184337    47App    1.213151   102Ap     1.226693  
      48App    1.241465   103Ap     1.254675   104Ap     1.256178  
      49App    1.297155   105Ap     1.304727   106Ap     1.316333  
     107Ap     1.355403    50App    1.372516   108Ap     1.376028  
     109Ap     1.389489   110Ap     1.407759   111Ap     1.451605  
     112Ap     1.490016   113Ap     1.514423   114Ap     1.516948  
      51App    1.529030    52App    1.553085   115Ap     1.571456  
     116Ap     1.605705   117Ap     1.625726   118Ap     1.635071  
      53App    1.639459   119Ap     1.666643    54App    1.681046  
      55App    1.721589   120Ap     1.736927    56App    1.831860  
     121Ap     1.840878    57App    1.841163   122Ap     1.845690  
      58App    1.849517    59App    1.852416   123Ap     1.863979  
     124Ap     1.887264    60App    1.887641   125Ap     1.904013  
     126Ap     1.924824    61App    1.927427   127Ap     1.954353  
     128Ap     1.963173    62App    1.991472   129Ap     1.993865  
     130Ap     2.011912   131Ap     2.019219   132Ap     2.063248  
     133Ap     2.110896    63App    2.173088    64App    2.176860  
     134Ap     2.193369   135Ap     2.207720    65App    2.216576  
     136Ap     2.260511   137Ap     2.278786   138Ap     2.331367  
     139Ap     2.383527   140Ap     2.415503   141Ap     2.457843  
     142Ap     2.482607   143Ap     2.532091    66App    2.564797  
      67App    2.606192   144Ap     2.633836    68App    2.690720  
     145Ap     2.809810   146Ap     2.825868    69App    2.884800  
     147Ap     2.885789   148Ap     2.892734   149Ap     2.926427  
     150Ap     2.955943   151Ap     2.972157    70App    2.992620  
      71App    3.005929   152Ap     3.031303   153Ap     3.055935  
      72App    3.074724   154Ap     3.111263    73App    3.139417  
      74App    3.159604   155Ap     3.160908    75App    3.188275  
     156Ap     3.216155   157Ap     3.250814   158Ap     3.268619  
     159Ap     3.293994    76App    3.294184    77App    3.298597  
      78App    3.307339    79App    3.326302   160Ap     3.336493  
      80App    3.353120   161Ap     3.360598   162Ap     3.396984  
     163Ap     3.429844   164Ap     3.431574   165Ap     3.468347  
      81App    3.486981    82App    3.526933   166Ap     3.570367  
     167Ap     3.586838    83App    3.598245   168Ap     3.615633  
      84App    3.629374   169Ap     3.651285    85App    3.658603  
     170Ap     3.668504   171Ap     3.723699    86App    3.735608  
     172Ap     3.758224   173Ap     3.807811    87App    3.824527  
     174Ap     3.877090    88App    3.903232    89App    3.936460  
     175Ap     3.940435   176Ap     3.954758    90App    4.019493  
     177Ap     4.044517    91App    4.045318   178Ap     4.056516  
     179Ap     4.100092    92App    4.124997   180Ap     4.154963  
      93App    4.179902    94App    4.209589   181Ap     4.210397  
      95App    4.217046   182Ap     4.227635    96App    4.243392  
     183Ap     4.247641    97App    4.291044   184Ap     4.297052  
     185Ap     4.314556   186Ap     4.341859    98App    4.349955  
     187Ap     4.384598    99App    4.390635   188Ap     4.430141  
     189Ap     4.435517   100App    4.455047   190Ap     4.469268  
     191Ap     4.505620   192Ap     4.540454   193Ap     4.567349  
     194Ap     4.581857   195Ap     4.609961   196Ap     4.633996  
     101App    4.671964   197Ap     4.739800   198Ap     4.827502  
     199Ap     4.891490   200Ap     4.921422   201Ap     4.944631  
     102App    4.972925   202Ap     4.973040   103App    4.986347  
     203Ap     5.013484   104App    5.015960   105App    5.040033  
     204Ap     5.068523   106App    5.088912   205Ap     5.115195  
     107App    5.149874   108App    5.202465   206Ap     5.247048  
     109App    5.271974   207Ap     5.278926   208Ap     5.350045  
     209Ap     5.389946   110App    5.398478   111App    5.399591  
     210Ap     5.458483   211Ap     5.498007   112App    5.516395  
     212Ap     5.557853   113App    5.571797   213Ap     5.575580  
     114App    5.610945   214Ap     5.638027   215Ap     5.674287  
     115App    5.744359   216Ap     5.776124   116App    5.796367  
     217Ap     5.821621   117App    5.852408   118App    5.867651  
     218Ap     5.884498   219Ap     5.943067   220Ap     5.997401  
     119App    6.013573   221Ap     6.034555   120App    6.085200  
     222Ap     6.111076   223Ap     6.154007   224Ap     6.178555  
     225Ap     6.325182   226Ap     6.448636   227Ap     6.611693  
     228Ap     6.739071   229Ap     6.821149   230Ap     6.980814  
     231Ap     7.072249   232Ap     7.151800   233Ap     7.185373  
     234Ap     7.319042   121App   10.007278   235Ap    10.030708  
     122App   10.059422   236Ap    10.060684   123App   10.061388  
     237Ap    10.073605   124App   10.083061   238Ap    10.097287  
     239Ap    10.129661   240Ap    10.366591   125App   12.538958  
     241Ap    12.554107   126App   12.575161   242Ap    12.624199  
     243Ap    12.657684   244Ap    17.163837   245Ap    24.420021  
     246Ap    24.735036   247Ap    34.023195   248Ap    34.100821  
     249Ap    34.548437   127App   83.996621   250Ap    84.019603  
     251Ap    84.251734   252Ap    88.408166   253Ap   289.114609  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391176753652

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988940742193790
    Two-Electron Energy =                 266.3919504223554782
    Total Energy =                       -243.6639117675365469



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0249      Y:     1.4305      Z:     0.0000     Total:     1.4307


*** tstop() called on g1 at Wed Mar 13 12:45:23 2019
Module time:
	user time   =      94.15 seconds =       1.57 minutes
	system time =       0.79 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    1517.77 seconds =      25.30 minutes
	system time =      15.58 seconds =       0.26 minutes
	total time  =        508 seconds =       8.47 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:45:23 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639117675365185 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393053295647304 [Eh]
	 Opposite-Spin Energy      =      -0.8068337880481727 [Eh]
	 Correlation Energy        =      -1.0461391176129031 [Eh]
	 Total Energy              =    -244.7100508851494283 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797684431882435 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682005456578072 [Eh]
	 SCS Correlation Energy    =      -1.0479689888460506 [Eh]
	 SCS Total Energy          =    -244.7118807563825555 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:45:27 2019
Module time:
	user time   =      11.10 seconds =       0.19 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1528.87 seconds =      25.48 minutes
	system time =      15.95 seconds =       0.27 minutes
	total time  =        512 seconds =       8.53 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71005088514943)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:45:27 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.122624289687     4.631428623413     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29738  B =      0.00561  C =      0.00551 [cm^-1]
  Rotational constants: A =   8915.15461  B =    168.06213  C =    165.13072 [MHz]
  Nuclear repulsion =  312.109642542480515

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7688349312E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41335624810267   -2.88413e+02   2.60567e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -428.91886559591933   -1.40506e+02   2.52634e-01 
   @DF-RHF iter   2:  -408.67879919605298    2.02401e+01   2.12270e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   3:  -485.47272286295595   -7.67939e+01   1.48781e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -457.48549230218606    2.79872e+01   1.15418e-01 DIIS
   @DF-RHF iter   5:  -510.09636510489088   -5.26109e+01   9.80847e-02 DIIS
   @DF-RHF iter   6:  -531.61270420887809   -2.15163e+01   4.48184e-02 DIIS
   @DF-RHF iter   7:  -539.37015572062160   -7.75745e+00   2.29427e-02 DIIS
   @DF-RHF iter   8:  -540.16072105984347   -7.90565e-01   6.54634e-03 DIIS
   @DF-RHF iter   9:  -540.21088603263559   -5.01650e-02   4.21431e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.24779167886595   -3.69056e-02   1.48036e-04 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.24788358108208   -9.19022e-05   7.04476e-07 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.24788358352498   -2.44290e-09   4.49509e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.670829     2Ap   -15.655003     3Ap   -15.627134  
       4Ap   -11.462035     5Ap   -11.348902     6Ap    -7.583560  
       7Ap    -5.433118     8Ap    -5.431674     1App   -5.431103  
       9Ap    -2.126954    10Ap    -2.126518     2App   -2.125914  
       3App   -2.124528    11Ap    -2.124485    12Ap    -1.390050  
      13Ap    -1.259760    14Ap    -1.227949    15Ap    -1.023476  
      16Ap    -0.907180    17Ap    -0.842708    18Ap    -0.799743  
      19Ap    -0.741199    20Ap    -0.726046    21Ap    -0.709357  
       4App   -0.709055    22Ap    -0.678523    23Ap    -0.628140  
       5App   -0.625794     6App   -0.484282     7App   -0.461284  
      24Ap    -0.259906    25Ap    -0.249944     8App   -0.247598  

    Virtual:                                                              

      26Ap     0.105773    27Ap     0.129565     9App    0.140033  
      28Ap     0.167164    29Ap     0.193236    10App    0.211752  
      30Ap     0.213457    31Ap     0.237351    32Ap     0.267955  
      33Ap     0.337202    34Ap     0.355999    35Ap     0.450857  
      36Ap     0.455041    37Ap     0.497431    11App    0.571752  
      38Ap     0.574665    39Ap     0.615379    40Ap     0.639155  
      12App    0.656960    41Ap     0.672733    42Ap     0.682346  
      13App    0.686117    43Ap     0.697680    44Ap     0.712035  
      45Ap     0.727467    14App    0.737254    15App    0.746682  
      46Ap     0.747359    47Ap     0.762197    48Ap     0.799410  
      49Ap     0.810393    16App    0.820564    50Ap     0.843579  
      51Ap     0.861846    52Ap     0.910813    53Ap     0.945395  
      17App    0.955550    54Ap     0.968441    18App    0.989761  
      55Ap     1.020242    56Ap     1.047955    19App    1.052765  
      57Ap     1.104102    58Ap     1.185267    59Ap     1.254148  
      60Ap     1.308163    20App    1.324803    61Ap     1.329550  
      21App    1.428397    62Ap     1.439423    22App    1.462915  
      23App    1.521901    63Ap     1.536447    24App    1.536839  
      64Ap     1.577442    65Ap     1.624210    25App    1.713142  
      26App    1.778197    66Ap     1.884653    67Ap     1.951604  
      27App    1.962290    68Ap     1.992227    28App    2.021076  
      69Ap     2.055570    29App    2.092927    70Ap     2.095711  
      71Ap     2.099918    72Ap     2.142763    30App    2.175685  
      73Ap     2.184307    74Ap     2.219569    75Ap     2.251870  
      76Ap     2.295243    77Ap     2.405805    78Ap     2.440339  
      31App    2.526558    79Ap     2.568076    80Ap     2.589918  
      81Ap     2.623093    82Ap     2.687064    32App    2.731764  
      83Ap     2.780931    33App    2.801412    34App    2.830051  
      35App    2.900968    84Ap     2.906378    36App    3.056142  
      37App    3.113742    85Ap     3.177825    38App    3.222879  
      86Ap     3.248411    87Ap     3.295284    88Ap     3.336237  
      89Ap     3.404440    90Ap     3.516489    91Ap     3.535787  
      92Ap     3.552327    93Ap     3.953535    94Ap     4.016597  
      39App   19.285125    95Ap    19.321463    96Ap    19.429360  
      97Ap    56.603423  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24788358352498

   => Energetics <=

    Nuclear Repulsion Energy =            312.1096425424805147
    One-Electron Energy =               -1468.2275541346159571
    Two-Electron Energy =                 615.8700280086104613
    Total Energy =                       -540.2478835835249811


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.122624289687     4.631428623413     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29738  B =      0.00561  C =      0.00551 [cm^-1]
  Rotational constants: A =   8915.15461  B =    168.06213  C =    165.13072 [MHz]
  Nuclear repulsion =  312.109642542480515

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3186643539E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.38684478987727   -5.40387e+02   1.34467e-02 
   @DF-RHF iter   1:  -540.53679351746894   -1.49949e-01   4.44491e-04 
   @DF-RHF iter   2:  -540.53834832514917   -1.55481e-03   8.86700e-05 DIIS
   @DF-RHF iter   3:  -540.53848203400514   -1.33709e-04   3.69983e-05 DIIS
   @DF-RHF iter   4:  -540.53850162488186   -1.95909e-05   1.00844e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.53850506725166   -3.44237e-06   7.81242e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.53850506725314   -1.47793e-12   1.05306e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.667450     2Ap   -15.651774     3Ap   -15.624380  
       4Ap   -11.457229     5Ap   -11.339874     6Ap    -7.600631  
       7Ap    -5.449202     8Ap    -5.448799     1App   -5.448544  
       9Ap    -2.143344    10Ap    -2.143175     2App   -2.142853  
       3App   -2.142393    11Ap    -2.142373    12Ap    -1.400091  
      13Ap    -1.270902    14Ap    -1.240053    15Ap    -1.029818  
      16Ap    -0.911370    17Ap    -0.840355    18Ap    -0.798652  
      19Ap    -0.751213    20Ap    -0.726079    21Ap    -0.708895  
       4App   -0.706952    22Ap    -0.675067    23Ap    -0.625657  
       5App   -0.623657     6App   -0.483113     7App   -0.460157  
      24Ap    -0.273669    25Ap    -0.263822     8App   -0.261414  

    Virtual:                                                              

      26Ap     0.022427    27Ap     0.046202    28Ap     0.066005  
      29Ap     0.084041     9App    0.086316    30Ap     0.092554  
      31Ap     0.098647    10App    0.110362    32Ap     0.114903  
      11App    0.115281    33Ap     0.126349    12App    0.148389  
      34Ap     0.161814    35Ap     0.164169    36Ap     0.175972  
      13App    0.183069    37Ap     0.192635    14App    0.204288  
      38Ap     0.213020    15App    0.218112    39Ap     0.224950  
      40Ap     0.232427    16App    0.235430    41Ap     0.243744  
      42Ap     0.245642    43Ap     0.261361    17App    0.268513  
      44Ap     0.273492    45Ap     0.275882    18App    0.280977  
      46Ap     0.284677    47Ap     0.299241    19App    0.306327  
      48Ap     0.315538    49Ap     0.329636    50Ap     0.333817  
      20App    0.334011    51Ap     0.337738    21App    0.350888  
      52Ap     0.355844    22App    0.361134    53Ap     0.370819  
      54Ap     0.377155    55Ap     0.383129    23App    0.389155  
      56Ap     0.399026    57Ap     0.412268    24App    0.412624  
      58Ap     0.424102    25App    0.433213    59Ap     0.434890  
      60Ap     0.435055    26App    0.447611    61Ap     0.456802  
      27App    0.465326    62Ap     0.465621    63Ap     0.482506  
      64Ap     0.487165    28App    0.488464    65Ap     0.496990  
      66Ap     0.511179    67Ap     0.516638    68Ap     0.531631  
      69Ap     0.536657    29App    0.548124    70Ap     0.559312  
      30App    0.559715    71Ap     0.570677    72Ap     0.577251  
      73Ap     0.585492    31App    0.590706    74Ap     0.599264  
      75Ap     0.613074    32App    0.613187    33App    0.621644  
      76Ap     0.634344    77Ap     0.651113    34App    0.654394  
      78Ap     0.664502    35App    0.678845    79Ap     0.684043  
      80Ap     0.705475    81Ap     0.719340    36App    0.727541  
      82Ap     0.729674    37App    0.761173    83Ap     0.761563  
      84Ap     0.767303    38App    0.793116    85Ap     0.806701  
      86Ap     0.835973    87Ap     0.842187    39App    0.855678  
      88Ap     0.864010    89Ap     0.878897    40App    0.891986  
      90Ap     0.905376    91Ap     0.914594    41App    0.914827  
      92Ap     0.933341    93Ap     0.965153    94Ap     0.997502  
      95Ap     1.020952    96Ap     1.033527    42App    1.044811  
      97Ap     1.068050    43App    1.084085    98Ap     1.093583  
      99Ap     1.112360    44App    1.114310   100Ap     1.130472  
     101Ap     1.140971   102Ap     1.161751    45App    1.172836  
     103Ap     1.173008   104Ap     1.184959    46App    1.191124  
     105Ap     1.195675    47App    1.205688    48App    1.220855  
     106Ap     1.239058   107Ap     1.248202    49App    1.252784  
      50App    1.256981   108Ap     1.259343   109Ap     1.275586  
     110Ap     1.288160    51App    1.290072   111Ap     1.319383  
     112Ap     1.325407    52App    1.332137    53App    1.345223  
     113Ap     1.363302    54App    1.367393   114Ap     1.389754  
      55App    1.422703   115Ap     1.429820   116Ap     1.434165  
     117Ap     1.483180    56App    1.491311   118Ap     1.512286  
     119Ap     1.517297   120Ap     1.564051    57App    1.573183  
     121Ap     1.583274   122Ap     1.605884   123Ap     1.623889  
     124Ap     1.638386   125Ap     1.659634    58App    1.671750  
      59App    1.685071   126Ap     1.700046   127Ap     1.724419  
     128Ap     1.740827   129Ap     1.751392    60App    1.753863  
     130Ap     1.790152    61App    1.814265    62App    1.839951  
     131Ap     1.843585    63App    1.897811   132Ap     1.913967  
      64App    1.939695   133Ap     1.951533   134Ap     1.977572  
      65App    1.988448   135Ap     2.012583    66App    2.033236  
     136Ap     2.044138   137Ap     2.074203   138Ap     2.105344  
      67App    2.111099   139Ap     2.125101   140Ap     2.153309  
     141Ap     2.180669   142Ap     2.216727   143Ap     2.278194  
      68App    2.284797   144Ap     2.375925   145Ap     2.460808  
     146Ap     2.514490   147Ap     2.575186   148Ap     2.589875  
     149Ap     2.653333    69App    2.707748   150Ap     2.747407  
      70App    2.749136    71App    2.808742   151Ap     2.924388  
     152Ap     2.950680    72App    2.989691   153Ap     3.012283  
     154Ap     3.019973   155Ap     3.031888   156Ap     3.082914  
      73App    3.093260   157Ap     3.097355    74App    3.134011  
     158Ap     3.160914   159Ap     3.184972    75App    3.204348  
     160Ap     3.244146    76App    3.245390    77App    3.272259  
     161Ap     3.292102    78App    3.318469   162Ap     3.333378  
     163Ap     3.381155   164Ap     3.396645    79App    3.415142  
     165Ap     3.422237    80App    3.433217    81App    3.443328  
     166Ap     3.460668    82App    3.467199   167Ap     3.479295  
      83App    3.498151   168Ap     3.506545   169Ap     3.538012  
     170Ap     3.554867    84App    3.585905   171Ap     3.591048  
      85App    3.614178   172Ap     3.616458    86App    3.617723  
      87App    3.631066   173Ap     3.638350   174Ap     3.657777  
     175Ap     3.669990    88App    3.670284   176Ap     3.711172  
     177Ap     3.728299    89App    3.748630    90App    3.752830  
     178Ap     3.764965    91App    3.766475   179Ap     3.791466  
     180Ap     3.812932    92App    3.850483   181Ap     3.862448  
     182Ap     3.927221    93App    3.953291   183Ap     3.986761  
     184Ap     3.988424    94App    4.045050   185Ap     4.070228  
      95App    4.079784   186Ap     4.087605    96App    4.138545  
     187Ap     4.179162   188Ap     4.196821    97App    4.197407  
     189Ap     4.227926    98App    4.253708    99App    4.290486  
     190Ap     4.297923   191Ap     4.336098   192Ap     4.341594  
     100App    4.342354   101App    4.362267   193Ap     4.390432  
     102App    4.396755   103App    4.416175   194Ap     4.444921  
     195Ap     4.470372   104App    4.485244   105App    4.510149  
     196Ap     4.521647   197Ap     4.554559   106App    4.559195  
     198Ap     4.563078   199Ap     4.598211   200Ap     4.641518  
     201Ap     4.671648   202Ap     4.699892   203Ap     4.707484  
     204Ap     4.736327   205Ap     4.754275   107App    4.776376  
     206Ap     4.877776   207Ap     4.947965   208Ap     5.013454  
     209Ap     5.042103   210Ap     5.074303   211Ap     5.102856  
     108App    5.115349   109App    5.129587   110App    5.139946  
     212Ap     5.141334   213Ap     5.147950   111App    5.167761  
     214Ap     5.229275   112App    5.237057   215Ap     5.252393  
     113App    5.279430   114App    5.320764   216Ap     5.372617  
     115App    5.382588   217Ap     5.407154   218Ap     5.489037  
     219Ap     5.513462   116App    5.526807   117App    5.534543  
     220Ap     5.576019   221Ap     5.623403   118App    5.644552  
     119App    5.672678   222Ap     5.685034   223Ap     5.707494  
     120App    5.733633   224Ap     5.752579   225Ap     5.801294  
     121App    5.883415   226Ap     5.903129   122App    5.930893  
     227Ap     5.953868   123App    5.967560   228Ap     6.002409  
     124App    6.005546   229Ap     6.087760   230Ap     6.130968  
     125App    6.160940   231Ap     6.173610   126App    6.220642  
     232Ap     6.237019   233Ap     6.283062   234Ap     6.324342  
     235Ap     6.464872   236Ap     6.579753   237Ap     6.748921  
     238Ap     6.875782   239Ap     6.965637   240Ap     7.124106  
     241Ap     7.212740   242Ap     7.295695   243Ap     7.341831  
     244Ap     7.460652   245Ap    24.557172   246Ap    24.836602  
     247Ap    34.163490   248Ap    34.238775   249Ap    34.689284  
     127App   35.366849   250Ap    35.386379   251Ap    35.590669  
     252Ap    43.886904   253Ap   118.886871  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53850506725314

   => Energetics <=

    Nuclear Repulsion Energy =            312.1096425424805147
    One-Electron Energy =               -1468.3903815565199693
    Two-Electron Energy =                 615.7422339467863139
    Total Energy =                       -540.5385050672531406



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -53.0363      Y:   218.8033      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    54.7458      Y:  -225.3237      Z:     0.0000

  Dipole Moment: [e a0]
     X:     1.7095      Y:    -6.5204      Z:     0.0000     Total:     6.7408

  Dipole Moment: [D]
     X:     4.3450      Y:   -16.5733      Z:     0.0000     Total:    17.1334


*** tstop() called on g1 at Wed Mar 13 12:46:00 2019
Module time:
	user time   =     102.40 seconds =       1.71 minutes
	system time =       1.11 seconds =       0.02 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    1631.28 seconds =      27.19 minutes
	system time =      17.06 seconds =       0.28 minutes
	total time  =        545 seconds =       9.08 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:46:00 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5385050672531406 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4572403160838155 [Eh]
	 Opposite-Spin Energy      =      -1.1950940018768754 [Eh]
	 Correlation Energy        =      -1.6523343179606909 [Eh]
	 Total Energy              =    -542.1908393852138488 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1524134386946052 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4341128022522505 [Eh]
	 SCS Correlation Energy    =      -1.5865262409468557 [Eh]
	 SCS Total Energy          =    -542.1250313082000503 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:46:05 2019
Module time:
	user time   =      14.04 seconds =       0.23 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1645.32 seconds =      27.42 minutes
	system time =      17.48 seconds =       0.29 minutes
	total time  =        550 seconds =       9.17 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19083938521385)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.048870466960        0.000000000000        0.000000000000
        2     -542.190839385214      -89.086844908793      -89.086844908793

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 2.4   -89.086845
Molecule: Setting geometry variable R to 2.500000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:46:05 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.173958926757     4.717246774389     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29638  B =      0.00540  C =      0.00531 [cm^-1]
  Rotational constants: A =   8885.11228  B =    161.78964  C =    159.06160 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7703467182E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96937169655999   -3.09694e+01   2.55496e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -170.84335507821390   -1.39874e+02   2.78766e-01 
   @DF-RHF iter   2:  -290.13096933615503   -1.19288e+02   1.54960e-01 DIIS
   @DF-RHF iter   3:  -295.29574551982137   -5.16478e+00   3.12244e-02 DIIS
   @DF-RHF iter   4:  -296.68942799650029   -1.39368e+00   6.95123e-03 DIIS
   @DF-RHF iter   5:  -296.72473488572041   -3.53069e-02   1.27285e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72665876266939   -1.92388e-03   1.32612e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72665951426188   -7.51592e-07   1.08254e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72665951426245   -5.68434e-13   5.77159e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.437493     2Ap    -5.286009     3Ap    -5.285831  
       1App   -5.285750     4Ap    -1.979547     5Ap    -1.979507  
       2App   -1.979435     3App   -1.979241     6Ap    -1.979231  
       7Ap    -0.584170     4App   -0.105714     8Ap    -0.105523  
       9Ap    -0.104707  

    Virtual:                                                              

      10Ap     0.173787    11Ap     0.251088    12Ap     0.255472  
       5App    0.316199    13Ap     0.336347    14Ap     0.346674  
      15Ap     0.382758    16Ap     0.433670    17Ap     0.479193  
       6App    0.501985    18Ap     0.506884    19Ap     0.560025  
      20Ap     0.593759     7App    0.602060    21Ap     0.640842  
      22Ap     0.695274    23Ap     0.727117     8App    0.737854  
      24Ap     0.757711     9App    0.788253    25Ap     0.810783  
      26Ap     0.826803    10App    0.831997    27Ap     0.852289  
      28Ap     0.869597    11App    0.889330    29Ap     0.889529  
      12App    0.890098    30Ap     0.898204    31Ap     0.928215  
      13App    0.957965    32Ap     1.021724    33Ap     1.068126  
      34Ap     1.092327    35Ap     1.154427    36Ap     1.196056  
      37Ap     1.292764    38Ap     1.331522    39Ap     1.370131  
      14App    1.600698    40Ap     1.677884    41Ap     1.773499  
      42Ap     1.820440    43Ap     1.845215    44Ap     1.880235  
      45Ap     1.904061    46Ap     1.952771    15App    2.019685  
      47Ap     2.045632    48Ap     2.154001    16App    2.162226  
      49Ap     2.189403    17App    2.200095    18App    2.229260  
      19App    2.258346    50Ap     2.280104    20App    2.296154  
      51Ap     2.354536    52Ap     2.380628    21App    2.408185  
      53Ap     2.437319    54Ap     2.456617    22App    2.489660  
      55Ap     2.501109    56Ap     2.520186    23App    2.564625  
      57Ap     2.674045    58Ap     2.743375    59Ap     2.764527  
      24App    2.796956    60Ap     2.821571    61Ap     2.938635  
      25App    2.943218    26App    2.970884    62Ap     3.066204  
      63Ap     3.082503    64Ap     3.158536    27App    3.199334  
      65Ap     3.240989    66Ap     3.300732    67Ap     3.318654  
      68Ap     3.378044    69Ap     3.442735    28App    3.521895  
      70Ap     3.530588    71Ap     3.595494    72Ap     3.672127  
      73Ap     3.964389    29App    4.033508    30App    4.056620  
      31App    4.099309    32App    4.139686    33App    4.191060  
      34App    4.230640    35App    4.312410    74Ap     4.366436  
      75Ap     4.420594    36App    4.457708    37App    4.475647  
      76Ap     4.477439    77Ap     4.535191    78Ap     4.700686  
      79Ap     4.873624    80Ap     4.965022    81Ap     5.080429  
      82Ap     5.135155    38App    5.247521    83Ap     5.275842  
      84Ap     5.508592    85Ap     5.909956    86Ap     6.296024  
      87Ap     6.319248    88Ap     6.426404    89Ap     6.432997  
      39App   19.429200    90Ap    19.461152    91Ap    19.546179  
      92Ap    19.577496    93Ap    19.742713    94Ap    26.762817  
      95Ap    26.933488    96Ap    27.043052    97Ap    56.741834  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72665951426245

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2690006712352897
    Two-Electron Energy =                 228.5423411569728387
    Total Energy =                       -296.7266595142624510


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.173958926757     4.717246774389     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29638  B =      0.00540  C =      0.00531 [cm^-1]
  Rotational constants: A =   8885.11228  B =    161.78964  C =    159.06160 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3307049758E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73112349390323   -2.96731e+02   1.18329e-03 
   @DF-RHF iter   1:  -296.74240895210613   -1.12855e-02   1.58028e-04 
   @DF-RHF iter   2:  -296.74343123613977   -1.02228e-03   4.95886e-05 DIIS
   @DF-RHF iter   3:  -296.74357011756706   -1.38881e-04   1.35682e-05 DIIS
   @DF-RHF iter   4:  -296.74357446537823   -4.34781e-06   4.45777e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74357516450874   -6.99131e-07   3.14282e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357516450880   -5.68434e-14   2.64923e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464593     2Ap    -5.312778     1App   -5.312777  
       3Ap    -5.312775     4Ap    -2.006677     2App   -2.006677  
       5Ap    -2.006677     6Ap    -2.006670     3App   -2.006670  
       7Ap    -0.607669     4App   -0.126069     8Ap    -0.126048  
       9Ap    -0.126025  

    Virtual:                                                              

      10Ap     0.116606    11Ap     0.166218    12Ap     0.172243  
      13Ap     0.180201     5App    0.182923    14Ap     0.187413  
       6App    0.208624    15Ap     0.227884    16Ap     0.233084  
      17Ap     0.236169    18Ap     0.255068     7App    0.268202  
      19Ap     0.291076     8App    0.293460    20Ap     0.302664  
      21Ap     0.309098    22Ap     0.323013     9App    0.330521  
      23Ap     0.332109    10App    0.343393    24Ap     0.352189  
      25Ap     0.359310    11App    0.360942    26Ap     0.367774  
      27Ap     0.377789    28Ap     0.388998    12App    0.390602  
      29Ap     0.396228    13App    0.402217    30Ap     0.431726  
      31Ap     0.434484    14App    0.436558    32Ap     0.440022  
      33Ap     0.459617    34Ap     0.462010    15App    0.467924  
      35Ap     0.480709    16App    0.484012    36Ap     0.486302  
      17App    0.492612    37Ap     0.511093    18App    0.518108  
      38Ap     0.534736    39Ap     0.541866    40Ap     0.546085  
      19App    0.550689    20App    0.560840    41Ap     0.561555  
      42Ap     0.568450    43Ap     0.585405    21App    0.587865  
      44Ap     0.589391    45Ap     0.605951    46Ap     0.608258  
      22App    0.620188    47Ap     0.628631    48Ap     0.637945  
      23App    0.643781    49Ap     0.654264    50Ap     0.666261  
      51Ap     0.670971    52Ap     0.699967    24App    0.701909  
      53Ap     0.704143    25App    0.717766    26App    0.721666  
      54Ap     0.725314    55Ap     0.733154    27App    0.749517  
      56Ap     0.754718    28App    0.779291    29App    0.790291  
      57Ap     0.792795    58Ap     0.802811    30App    0.811116  
      59Ap     0.811796    60Ap     0.813780    61Ap     0.821160  
      31App    0.841533    62Ap     0.843024    63Ap     0.862073  
      64Ap     0.875074    65Ap     0.897748    32App    0.902437  
      66Ap     0.911791    67Ap     0.927086    33App    0.936400  
      68Ap     0.941645    34App    0.947027    69Ap     0.951588  
      70Ap     0.998047    71Ap     1.030174    72Ap     1.043291  
      35App    1.053066    73Ap     1.059632    74Ap     1.078713  
      75Ap     1.117206    76Ap     1.124245    36App    1.135354  
      77Ap     1.149529    78Ap     1.215522    79Ap     1.254745  
      80Ap     1.277508    81Ap     1.318930    37App    1.341026  
      82Ap     1.368739    38App    1.381260    83Ap     1.384869  
      39App    1.388370    84Ap     1.389620    40App    1.399915  
      85Ap     1.420248    41App    1.421116    86Ap     1.424013  
      42App    1.436616    87Ap     1.446938    88Ap     1.463621  
      43App    1.465111    89Ap     1.471203    44App    1.506385  
      90Ap     1.508497    91Ap     1.520970    45App    1.532135  
      92Ap     1.545115    46App    1.554835    93Ap     1.572523  
      94Ap     1.575219    95Ap     1.604281    47App    1.609484  
      96Ap     1.617628    97Ap     1.622064    48App    1.635566  
      98Ap     1.641011    99Ap     1.672440    49App    1.674731  
     100Ap     1.690783    50App    1.694278   101Ap     1.701999  
     102Ap     1.709713    51App    1.719485    52App    1.730559  
     103Ap     1.737786   104Ap     1.746931   105Ap     1.760187  
      53App    1.766560   106Ap     1.791853   107Ap     1.816829  
      54App    1.829199   108Ap     1.848563   109Ap     1.859944  
     110Ap     1.876809   111Ap     1.890999   112Ap     1.917094  
      55App    1.918597   113Ap     1.944276    56App    1.959543  
     114Ap     1.973956   115Ap     2.010601    57App    2.032226  
      58App    2.043148   116Ap     2.045719   117Ap     2.079390  
     118Ap     2.082136    59App    2.082519   119Ap     2.134088  
     120Ap     2.153481    60App    2.180117   121Ap     2.195965  
     122Ap     2.220972   123Ap     2.262463    61App    2.275865  
      62App    2.295879   124Ap     2.329227   125Ap     2.422359  
     126Ap     2.433273    63App    2.481052   127Ap     2.514155  
      64App    2.518150   128Ap     2.543460   129Ap     2.589585  
     130Ap     2.630612   131Ap     2.655741    65App    2.707842  
      66App    2.772992   132Ap     2.776816   133Ap     2.822883  
     134Ap     2.886475   135Ap     2.981135   136Ap     3.011199  
     137Ap     3.164647   138Ap     3.215542   139Ap     3.239490  
     140Ap     3.341865   141Ap     3.392349   142Ap     3.598970  
     143Ap     3.633395    67App    3.709332    68App    3.749540  
     144Ap     3.750446    69App    3.753281   145Ap     3.764845  
     146Ap     3.776420    70App    3.777083    71App    3.790348  
     147Ap     3.806292    72App    3.847824   148Ap     3.915291  
     149Ap     3.930540    73App    3.946044    74App    3.964041  
     150Ap     3.981776    75App    3.983315    76App    4.011993  
      77App    4.030591   151Ap     4.052646    78App    4.107617  
      79App    4.110367   152Ap     4.136050   153Ap     4.156246  
     154Ap     4.181252   155Ap     4.240597    80App    4.267146  
     156Ap     4.286887   157Ap     4.305602   158Ap     4.309179  
     159Ap     4.335763    81App    4.350035    82App    4.422777  
     160Ap     4.443283    83App    4.449147   161Ap     4.485349  
      84App    4.492362   162Ap     4.496032   163Ap     4.548364  
      85App    4.586177   164Ap     4.591799   165Ap     4.639647  
      86App    4.675031    87App    4.695168   166Ap     4.702552  
     167Ap     4.723810    88App    4.729540   168Ap     4.734305  
      89App    4.756408    90App    4.790732   169Ap     4.795895  
     170Ap     4.805913    91App    4.819565   171Ap     4.827363  
     172Ap     4.852509    92App    4.885176   173Ap     4.895458  
      93App    4.907507   174Ap     4.908560    94App    4.923297  
     175Ap     4.949690    95App    4.950151    96App    4.962025  
      97App    4.978136   176Ap     4.980338   177Ap     4.995411  
     178Ap     4.998562    98App    5.012236    99App    5.028237  
     179Ap     5.061798   180Ap     5.081792   100App    5.102360  
     181Ap     5.117632   182Ap     5.134196   183Ap     5.163453  
     101App    5.173765   184Ap     5.207947   102App    5.220255  
     185Ap     5.223923   186Ap     5.270984   187Ap     5.293542  
     103App    5.315182   188Ap     5.321291   189Ap     5.359509  
     190Ap     5.372607   191Ap     5.411954   192Ap     5.482340  
     193Ap     5.517870   104App    5.518097   194Ap     5.542107  
     195Ap     5.600708   196Ap     5.654215   197Ap     5.700955  
     198Ap     5.735432   199Ap     5.831441   200Ap     5.892071  
     201Ap     5.920365   202Ap     5.973473   203Ap     6.002821  
     105App    6.003499   106App    6.124347   204Ap     6.174224  
     205Ap     6.240411   206Ap     6.267169   107App    6.281954  
     108App    6.367144   207Ap     6.400884   109App    6.445396  
     110App    6.509786   111App    6.536820   208Ap     6.551632  
     112App    6.577270   209Ap     6.623829   210Ap     6.674535  
     113App    6.682014   114App    6.825928   211Ap     6.830086  
     212Ap     6.839832   115App    6.857897   213Ap     6.979917  
     214Ap     7.034476   116App    7.100647   215Ap     7.149794  
     216Ap     7.192288   117App    7.283185   118App    7.365746  
     119App    7.383245   217Ap     7.388816   120App    7.431374  
     121App    7.491265   122App    7.499010   218Ap     7.504351  
     123App    7.587026   124App    7.638043   219Ap     7.667785  
     220Ap     7.746203   125App    7.786493   221Ap     7.902478  
     126App    7.928034   222Ap     7.967402   223Ap     7.998682  
     224Ap     8.116469   225Ap     8.161842   226Ap     8.240581  
     227Ap     8.380791   228Ap     8.445592   229Ap     8.767773  
     230Ap     8.819939   231Ap     8.901856   232Ap     8.938250  
     233Ap     9.028240   234Ap     9.514883   235Ap     9.528191  
     236Ap     9.590233   237Ap     9.630645   238Ap     9.877873  
     239Ap     9.902759   240Ap    11.510714   241Ap    11.732759  
     242Ap    15.008561   243Ap    15.062856   244Ap    15.424454  
     127App   35.501397   245Ap    35.518646   246Ap    35.705334  
     247Ap    43.994958   248Ap    67.435387   249Ap    67.592157  
     250Ap    94.770375   251Ap    94.847863   252Ap    95.321929  
     253Ap   119.015555  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357516450880

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6429389700720094
    Two-Electron Energy =                 227.8993638055632118
    Total Energy =                       -296.7435751645087976



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -55.4615      Y:   222.8576      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    57.6801      Y:  -231.7727      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.2185      Y:    -8.9150      Z:     0.0000     Total:     9.1869

  Dipole Moment: [D]
     X:     5.6390      Y:   -22.6598      Z:     0.0000     Total:    23.3509


*** tstop() called on g1 at Wed Mar 13 12:46:47 2019
Module time:
	user time   =      84.34 seconds =       1.41 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         42 seconds =       0.70 minutes
Total time:
	user time   =    1730.10 seconds =      28.84 minutes
	system time =      18.01 seconds =       0.30 minutes
	total time  =        592 seconds =       9.87 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:46:47 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435751645087976 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2123846722405762 [Eh]
	 Opposite-Spin Energy      =      -0.3824660212326090 [Eh]
	 Correlation Energy        =      -0.5948506934731852 [Eh]
	 Total Energy              =    -297.3384258579819743 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707948907468587 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4589592254791308 [Eh]
	 SCS Correlation Energy    =      -0.5297541162259894 [Eh]
	 SCS Total Energy          =    -297.2733292807347993 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:46:52 2019
Module time:
	user time   =      10.20 seconds =       0.17 minutes
	system time =       0.28 seconds =       0.00 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1740.30 seconds =      29.00 minutes
	system time =      18.29 seconds =       0.30 minutes
	total time  =        597 seconds =       9.95 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33842585798197)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:46:52 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.173958926757     4.717246774389     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29638  B =      0.00540  C =      0.00531 [cm^-1]
  Rotational constants: A =   8885.11228  B =    161.78964  C =    159.06160 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7703467182E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09039480583937   -2.41090e+02   8.41968e-02 
   @DF-RHF iter   1:  -243.22975662377382   -2.13936e+00   1.04195e-02 
   @DF-RHF iter   2:  -243.36123064045358   -1.31474e-01   4.24517e-03 DIIS
   @DF-RHF iter   3:  -243.38513373762049   -2.39031e-02   1.01852e-03 DIIS
   @DF-RHF iter   4:  -243.38740183643523   -2.26810e-03   2.52165e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38757823064850   -1.76394e-04   8.29401e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38757823249256   -1.84406e-09   4.53748e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793873     2Ap   -15.792158     3Ap   -15.792121  
       4Ap   -11.601115     5Ap   -11.447507     6Ap    -1.525471  
       7Ap    -1.389854     8Ap    -1.375740     9Ap    -1.136090  
      10Ap    -1.037872    11Ap    -0.979966    12Ap    -0.940697  
      13Ap    -0.865182    14Ap    -0.861598     1App   -0.827972  
      15Ap    -0.801299     2App   -0.746797    16Ap    -0.727901  
       3App   -0.623843     4App   -0.594423  

    Virtual:                                                              

      17Ap    -0.028114     5App    0.006546    18Ap     0.011761  
      19Ap     0.021714    20Ap     0.048524    21Ap     0.065411  
      22Ap     0.106321    23Ap     0.114496     6App    0.116544  
      24Ap     0.119668     7App    0.136062    25Ap     0.165268  
      26Ap     0.181383    27Ap     0.221723    28Ap     0.287818  
      29Ap     0.322840    30Ap     0.334037    31Ap     0.372381  
       8App    0.470439    32Ap     0.496490    33Ap     0.522077  
       9App    0.533965    34Ap     0.546295    35Ap     0.564650  
      36Ap     0.575776    37Ap     0.697121    38Ap     0.703154  
      10App    0.723495    39Ap     0.730875    40Ap     0.742837  
      41Ap     0.776595    42Ap     0.802963    11App    0.817126  
      12App    0.837699    43Ap     0.876849    44Ap     0.884905  
      45Ap     0.907346    13App    0.925198    46Ap     0.928205  
      47Ap     0.930744    14App    0.945882    48Ap     0.948932  
      15App    0.950583    49Ap     0.981009    50Ap     1.053985  
      16App    1.054065    51Ap     1.085302    52Ap     1.118081  
      53Ap     1.124809    54Ap     1.194969    17App    1.219967  
      55Ap     1.248740    18App    1.290416    19App    1.303178  
      56Ap     1.303267    20App    1.378935    21App    1.398457  
      57Ap     1.411463    58Ap     1.439354    59Ap     1.515218  
      22App    1.618347    23App    1.666651    60Ap     1.751563  
      61Ap     1.793381    24App    1.849645    62Ap     1.883635  
      25App    1.891361    63Ap     1.932038    26App    1.940366  
      64Ap     1.971211    65Ap     1.981057    66Ap     2.011837  
      67Ap     2.032974    27App    2.066004    68Ap     2.093862  
      69Ap     2.110379    70Ap     2.167442    71Ap     2.271985  
      72Ap     2.330513    28App    2.423624    73Ap     2.427070  
      74Ap     2.434581    75Ap     2.503900    76Ap     2.562502  
      29App    2.595457    77Ap     2.644305    30App    2.653953  
      31App    2.686410    32App    2.778559    78Ap     2.801525  
      33App    2.927666    34App    2.973084    79Ap     3.068876  
      35App    3.115646    80Ap     3.138920    81Ap     3.165112  
      82Ap     3.183706    83Ap     3.266886    84Ap     3.364770  
      85Ap     3.386759    86Ap     3.423155    87Ap     3.813086  
      88Ap     3.873023    36App    7.699180    89Ap     7.713220  
      90Ap     7.755599    91Ap     9.186164    37App   10.128693  
      38App   10.129270    92Ap    10.129306    93Ap    10.140082  
      94Ap    10.266446    39App   53.917669    95Ap    53.978716  
      96Ap    54.179882    97Ap   128.461387  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38757823249256

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9382628236204482
    Two-Electron Energy =                 266.1076527068005362
    Total Energy =                       -243.3875782324925581


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.173958926757     4.717246774389     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29638  B =      0.00540  C =      0.00531 [cm^-1]
  Rotational constants: A =   8885.11228  B =    161.78964  C =    159.06160 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3307049758E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52183298314944   -2.43522e+02   1.33832e-02 
   @DF-RHF iter   1:  -243.66291145336291   -1.41078e-01   4.22704e-04 
   @DF-RHF iter   2:  -243.66384112565498   -9.29672e-04   7.47760e-05 DIIS
   @DF-RHF iter   3:  -243.66390412924008   -6.30036e-05   2.75344e-05 DIIS
   @DF-RHF iter   4:  -243.66391351367091   -9.38443e-06   7.03072e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391451385093   -1.00018e-06   1.51515e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391451385127   -3.41061e-13   9.53383e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789518     2Ap   -15.789432     3Ap   -15.787251  
       4Ap   -11.595728     5Ap   -11.440116     6Ap    -1.535206  
       7Ap    -1.400469     8Ap    -1.387145     9Ap    -1.142976  
      10Ap    -1.041996    11Ap    -0.976964    12Ap    -0.938347  
      13Ap    -0.861701    14Ap    -0.858975     1App   -0.826240  
      15Ap    -0.797595     2App   -0.745550    16Ap    -0.727188  
       3App   -0.622276     4App   -0.592862  

    Virtual:                                                              

      17Ap    -0.083906    18Ap    -0.059897    19Ap    -0.055603  
       5App   -0.047657    20Ap    -0.036722    21Ap    -0.029788  
      22Ap    -0.013312     6App   -0.009511    23Ap    -0.004960  
      24Ap     0.008824     7App    0.018201    25Ap     0.042394  
      26Ap     0.045056     8App    0.045837    27Ap     0.055316  
      28Ap     0.057294     9App    0.064589    10App    0.071816  
      29Ap     0.082234    11App    0.088898    30Ap     0.091585  
      31Ap     0.100397    32Ap     0.110283    12App    0.114683  
      33Ap     0.124617    13App    0.126524    34Ap     0.130767  
      35Ap     0.134336    36Ap     0.147058    14App    0.157775  
      37Ap     0.164154    15App    0.170342    38Ap     0.172315  
      39Ap     0.181217    40Ap     0.188261    16App    0.189452  
      41Ap     0.195354    42Ap     0.209677    17App    0.211851  
      43Ap     0.213137    44Ap     0.230743    45Ap     0.237556  
      18App    0.247645    19App    0.256971    46Ap     0.258970  
      47Ap     0.270472    48Ap     0.276384    49Ap     0.279385  
      20App    0.281502    50Ap     0.302578    51Ap     0.308420  
      21App    0.311829    52Ap     0.327964    53Ap     0.330593  
      22App    0.338965    54Ap     0.351622    23App    0.351787  
      55Ap     0.359360    56Ap     0.369040    57Ap     0.378077  
      24App    0.388532    58Ap     0.392752    59Ap     0.395554  
      25App    0.411834    60Ap     0.419456    61Ap     0.423533  
      62Ap     0.443650    63Ap     0.448789    26App    0.449371  
      64Ap     0.457981    65Ap     0.465613    66Ap     0.486966  
      27App    0.488162    67Ap     0.507867    28App    0.519331  
      68Ap     0.533852    69Ap     0.545476    29App    0.548536  
      70Ap     0.556192    30App    0.557416    71Ap     0.564312  
      31App    0.582025    72Ap     0.583006    32App    0.591502  
      73Ap     0.613779    74Ap     0.623596    33App    0.632204  
      75Ap     0.647729    34App    0.648016    76Ap     0.658112  
      35App    0.664211    77Ap     0.682374    78Ap     0.699615  
      79Ap     0.713849    80Ap     0.727713    81Ap     0.742284  
      82Ap     0.747105    36App    0.748529    37App    0.761039  
      83Ap     0.765589    84Ap     0.786767    38App    0.796834  
      85Ap     0.797992    86Ap     0.815314    87Ap     0.832325  
      88Ap     0.870134    89Ap     0.900654    90Ap     0.913538  
      39App    0.932657    91Ap     0.955646    40App    0.963036  
      92Ap     0.980896    93Ap     0.984382    41App    0.988002  
      94Ap     1.004097    95Ap     1.019137    96Ap     1.040347  
      97Ap     1.045328    42App    1.055589    43App    1.069385  
      98Ap     1.069998    44App    1.089589    45App    1.113718  
      99Ap     1.138014   100Ap     1.153461    46App    1.170461  
     101Ap     1.182766    47App    1.212622   102Ap     1.221811  
      48App    1.241385   103Ap     1.244850   104Ap     1.252795  
      49App    1.296427   105Ap     1.303454   106Ap     1.310754  
     107Ap     1.347777    50App    1.372357   108Ap     1.375337  
     109Ap     1.387610   110Ap     1.405955   111Ap     1.451442  
     112Ap     1.488097   113Ap     1.512615   114Ap     1.514933  
      51App    1.529335    52App    1.552290   115Ap     1.569869  
     116Ap     1.603524   117Ap     1.625215   118Ap     1.635201  
      53App    1.640313   119Ap     1.666531    54App    1.680898  
      55App    1.721890   120Ap     1.736423    56App    1.833880  
     121Ap     1.841913    57App    1.843819   122Ap     1.846992  
      58App    1.850171    59App    1.853287   123Ap     1.861804  
     124Ap     1.886927    60App    1.894492   125Ap     1.908847  
      61App    1.917096   126Ap     1.926680   127Ap     1.951363  
     128Ap     1.955866    62App    1.986604   129Ap     1.992925  
     130Ap     2.008078   131Ap     2.016260   132Ap     2.057939  
     133Ap     2.099246    63App    2.173755   134Ap     2.175649  
      64App    2.178973   135Ap     2.196910    65App    2.213534  
     136Ap     2.258237   137Ap     2.270693   138Ap     2.327921  
     139Ap     2.380899   140Ap     2.392820   141Ap     2.456896  
     142Ap     2.468114   143Ap     2.531635    66App    2.562345  
      67App    2.605646   144Ap     2.632418    68App    2.690276  
     145Ap     2.805647   146Ap     2.823713   147Ap     2.883247  
      69App    2.884674   148Ap     2.890833   149Ap     2.926250  
     150Ap     2.954927   151Ap     2.971937    70App    2.992559  
      71App    3.005088   152Ap     3.031342   153Ap     3.055207  
      72App    3.073896   154Ap     3.108544    73App    3.139233  
      74App    3.159231   155Ap     3.160291    75App    3.187909  
     156Ap     3.215822   157Ap     3.249564   158Ap     3.268377  
      76App    3.292896   159Ap     3.293176    77App    3.297966  
      78App    3.306129    79App    3.326096   160Ap     3.336403  
      80App    3.352872   161Ap     3.360034   162Ap     3.388879  
     163Ap     3.424834   164Ap     3.430631   165Ap     3.467509  
      81App    3.486945    82App    3.525243   166Ap     3.568849  
     167Ap     3.586308    83App    3.595772   168Ap     3.603666  
      84App    3.629347   169Ap     3.646027    85App    3.658521  
     170Ap     3.668228   171Ap     3.715196    86App    3.735552  
     172Ap     3.749870   173Ap     3.806536    87App    3.823947  
     174Ap     3.876911    88App    3.902667    89App    3.935515  
     175Ap     3.937541   176Ap     3.953449    90App    4.018969  
     177Ap     4.043405    91App    4.044552   178Ap     4.053094  
     179Ap     4.098032    92App    4.124872   180Ap     4.153396  
      93App    4.179822    94App    4.209006   181Ap     4.210077  
      95App    4.216867   182Ap     4.224038    96App    4.243030  
     183Ap     4.244713    97App    4.290755   184Ap     4.294064  
     185Ap     4.303366   186Ap     4.334443    98App    4.349677  
     187Ap     4.382543    99App    4.390423   188Ap     4.430373  
     189Ap     4.435181   100App    4.454909   190Ap     4.468861  
     191Ap     4.505192   192Ap     4.538634   193Ap     4.566080  
     194Ap     4.581682   195Ap     4.609301   196Ap     4.633188  
     101App    4.671894   197Ap     4.737501   198Ap     4.827140  
     199Ap     4.889581   200Ap     4.920918   201Ap     4.944256  
     202Ap     4.971095   102App    4.972364   103App    4.986006  
     203Ap     5.010849   104App    5.015776   105App    5.039973  
     204Ap     5.062463   106App    5.088055   205Ap     5.114166  
     107App    5.149236   108App    5.202408   206Ap     5.246653  
     109App    5.271794   207Ap     5.278107   208Ap     5.348271  
     209Ap     5.388947   110App    5.398060   111App    5.399455  
     210Ap     5.458209   211Ap     5.497493   112App    5.516376  
     212Ap     5.557400   113App    5.571719   213Ap     5.574555  
     114App    5.610812   214Ap     5.637421   215Ap     5.673966  
     115App    5.744315   216Ap     5.775911   116App    5.796195  
     217Ap     5.821223   117App    5.852147   118App    5.867474  
     218Ap     5.884481   219Ap     5.942942   220Ap     5.996772  
     119App    6.013357   221Ap     6.034399   120App    6.085189  
     222Ap     6.110491   223Ap     6.153616   224Ap     6.177698  
     225Ap     6.324848   226Ap     6.447860   227Ap     6.610404  
     228Ap     6.738682   229Ap     6.820110   230Ap     6.979950  
     231Ap     7.071375   232Ap     7.149524   233Ap     7.182968  
     234Ap     7.318845   121App   10.009335   235Ap    10.030159  
     122App   10.062993   236Ap    10.063979   123App   10.064636  
     237Ap    10.075440   124App   10.083691   238Ap    10.096843  
     239Ap    10.120279   240Ap    10.335028   125App   12.542378  
     241Ap    12.555370   126App   12.574068   242Ap    12.620364  
     243Ap    12.650097   244Ap    17.140761   245Ap    24.419935  
     246Ap    24.734870   247Ap    34.022192   248Ap    34.098909  
     249Ap    34.548296   127App   83.999079   250Ap    84.019243  
     251Ap    84.232921   252Ap    88.377167   253Ap   289.093779  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391451385127

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988187015051153
    Two-Electron Energy =                 266.3918723033265223
    Total Energy =                       -243.6639145138512390



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5627      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5627      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0250      Y:     1.4302      Z:     0.0000     Total:     1.4305


*** tstop() called on g1 at Wed Mar 13 12:47:24 2019
Module time:
	user time   =      98.96 seconds =       1.65 minutes
	system time =       0.77 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    1839.27 seconds =      30.65 minutes
	system time =      19.06 seconds =       0.32 minutes
	total time  =        629 seconds =      10.48 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:47:24 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639145138512674 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393021063897006 [Eh]
	 Opposite-Spin Energy      =      -0.8068208970212680 [Eh]
	 Correlation Energy        =      -1.0461230034109685 [Eh]
	 Total Energy              =    -244.7100375172622364 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797673687965668 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681850764255215 [Eh]
	 SCS Correlation Energy    =      -1.0479524452220883 [Eh]
	 SCS Total Energy          =    -244.7118669590733475 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:47:28 2019
Module time:
	user time   =      10.95 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1850.22 seconds =      30.84 minutes
	system time =      19.41 seconds =       0.32 minutes
	total time  =        633 seconds =      10.55 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71003751726224)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:47:28 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.173958926757     4.717246774389     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29638  B =      0.00540  C =      0.00531 [cm^-1]
  Rotational constants: A =   8885.11228  B =    161.78964  C =    159.06160 [MHz]
  Nuclear repulsion =  309.507866792794857

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7703467182E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.42069725267299   -2.88421e+02   2.58353e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   1:  -428.82776682236062   -1.40407e+02   2.57999e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   2:  -409.54496423623283    1.92828e+01   2.16163e-01 DIIS
   @DF-RHF iter   3:  -490.53893589745581   -8.09940e+01   1.39754e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -461.44862115635431    2.90903e+01   1.13649e-01 DIIS
   @DF-RHF iter   5:  -519.55037311284855   -5.81018e+01   6.90454e-02 DIIS
   @DF-RHF iter   6:  -538.69219383528389   -1.91418e+01   2.91710e-02 DIIS
   @DF-RHF iter   7:  -540.10794177304740   -1.41575e+00   9.86270e-03 DIIS
   @DF-RHF iter   8:  -540.23855922345206   -1.30617e-01   2.18994e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.24747172674017   -8.91250e-03   4.27619e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.24747550640222   -3.77966e-06   2.66329e-08 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.24747550640427   -2.04636e-12   1.25647e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.673573     2Ap   -15.658049     3Ap   -15.632486  
       4Ap   -11.465502     5Ap   -11.350800     6Ap    -7.580753  
       7Ap    -5.430289     8Ap    -5.428833     1App   -5.428310  
       9Ap    -2.124071    10Ap    -2.123645     2App   -2.123094  
       3App   -2.121666    11Ap    -2.121629    12Ap    -1.393193  
      13Ap    -1.262674    14Ap    -1.231603    15Ap    -1.025781  
      16Ap    -0.910004    17Ap    -0.845942    18Ap    -0.801862  
      19Ap    -0.739015    20Ap    -0.727472    21Ap    -0.712883  
       4App   -0.711497    22Ap    -0.681750    23Ap    -0.630093  
       5App   -0.628538     6App   -0.486983     7App   -0.465114  
      24Ap    -0.256208    25Ap    -0.246529     8App   -0.244482  

    Virtual:                                                              

      26Ap     0.103760    27Ap     0.127657     9App    0.137014  
      28Ap     0.164778    29Ap     0.191007    10App    0.209998  
      30Ap     0.211408    31Ap     0.234340    32Ap     0.264252  
      33Ap     0.330384    34Ap     0.351357    35Ap     0.447448  
      36Ap     0.452610    37Ap     0.495177    11App    0.569880  
      38Ap     0.575134    39Ap     0.613086    40Ap     0.638431  
      12App    0.655732    41Ap     0.671514    13App    0.687510  
      42Ap     0.687631    43Ap     0.695125    44Ap     0.711550  
      45Ap     0.728413    14App    0.742272    46Ap     0.749738  
      15App    0.749853    47Ap     0.757202    48Ap     0.797690  
      49Ap     0.808237    16App    0.818792    50Ap     0.841558  
      51Ap     0.857300    52Ap     0.905137    53Ap     0.934035  
      17App    0.952722    54Ap     0.956577    18App    0.984745  
      55Ap     1.016702    56Ap     1.045473    19App    1.049333  
      57Ap     1.098224    58Ap     1.182643    59Ap     1.251113  
      60Ap     1.302142    20App    1.322699    61Ap     1.326290  
      21App    1.425383    62Ap     1.435885    22App    1.458448  
      23App    1.518159    63Ap     1.532439    24App    1.533199  
      64Ap     1.573872    65Ap     1.621888    25App    1.711412  
      26App    1.775842    66Ap     1.881047    67Ap     1.947127  
      27App    1.960207    68Ap     1.989856    28App    2.018173  
      69Ap     2.053032    29App    2.089206    70Ap     2.091929  
      71Ap     2.096399    72Ap     2.139732    30App    2.173411  
      73Ap     2.174524    74Ap     2.215788    75Ap     2.246332  
      76Ap     2.289130    77Ap     2.401999    78Ap     2.438095  
      31App    2.524520    79Ap     2.565087    80Ap     2.585550  
      81Ap     2.620644    82Ap     2.684248    32App    2.728522  
      83Ap     2.778056    33App    2.797721    34App    2.826552  
      35App    2.898071    84Ap     2.904260    36App    3.053134  
      37App    3.110181    85Ap     3.175578    38App    3.220636  
      86Ap     3.246022    87Ap     3.292295    88Ap     3.331800  
      89Ap     3.400851    90Ap     3.513141    91Ap     3.532099  
      92Ap     3.548806    93Ap     3.950134    94Ap     4.013043  
      39App   19.287029    95Ap    19.321397    96Ap    19.433445  
      97Ap    56.598986  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24747550640427

   => Energetics <=

    Nuclear Repulsion Energy =            309.5078667927948572
    One-Electron Energy =               -1462.9820353574400542
    Two-Electron Energy =                 613.2266930582409259
    Total Energy =                       -540.2474755064042711


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.173958926757     4.717246774389     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29638  B =      0.00540  C =      0.00531 [cm^-1]
  Rotational constants: A =   8885.11228  B =    161.78964  C =    159.06160 [MHz]
  Nuclear repulsion =  309.507866792794857

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3307049758E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.38642244020127   -5.40386e+02   1.34443e-02 
   @DF-RHF iter   1:  -540.53646565461713   -1.50043e-01   4.44784e-04 
   @DF-RHF iter   2:  -540.53803615342190   -1.57050e-03   8.86285e-05 DIIS
   @DF-RHF iter   3:  -540.53817232048129   -1.36167e-04   3.70761e-05 DIIS
   @DF-RHF iter   4:  -540.53819219677712   -1.98763e-05   1.01773e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.53819580940751   -3.61263e-06   8.57918e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.53819580940808   -5.68434e-13   1.25874e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.670245     2Ap   -15.654774     3Ap   -15.629710  
       4Ap   -11.460731     5Ap   -11.341846     6Ap    -7.598264  
       7Ap    -5.446853     8Ap    -5.446399     1App   -5.446161  
       9Ap    -2.140955    10Ap    -2.140784     2App   -2.140488  
       3App   -2.139964    11Ap    -2.139946    12Ap    -1.403264  
      13Ap    -1.273828    14Ap    -1.243753    15Ap    -1.032178  
      16Ap    -0.914233    17Ap    -0.843602    18Ap    -0.800451  
      19Ap    -0.748300    20Ap    -0.728838    21Ap    -0.712835  
       4App   -0.709448    22Ap    -0.678205    23Ap    -0.627685  
       5App   -0.626461     6App   -0.485881     7App   -0.463980  
      24Ap    -0.270406    25Ap    -0.260712     8App   -0.258608  

    Virtual:                                                              

      26Ap     0.021046    27Ap     0.044717    28Ap     0.064695  
      29Ap     0.083752     9App    0.086717    30Ap     0.091234  
      31Ap     0.100172    10App    0.108884    11App    0.113296  
      32Ap     0.113845    33Ap     0.125581    12App    0.146514  
      34Ap     0.159986    35Ap     0.163037    36Ap     0.175740  
      13App    0.181153    37Ap     0.190723    14App    0.203407  
      38Ap     0.211344    15App    0.217074    39Ap     0.223509  
      40Ap     0.230929    16App    0.234928    41Ap     0.241261  
      42Ap     0.244272    43Ap     0.260256    17App    0.266904  
      44Ap     0.272297    45Ap     0.274055    18App    0.278856  
      46Ap     0.284329    47Ap     0.297972    19App    0.303824  
      48Ap     0.313501    49Ap     0.327646    50Ap     0.330900  
      20App    0.331803    51Ap     0.335859    21App    0.349249  
      52Ap     0.353967    22App    0.358922    53Ap     0.367936  
      54Ap     0.375038    55Ap     0.381294    23App    0.387110  
      56Ap     0.395151    24App    0.410704    57Ap     0.411878  
      58Ap     0.423646    25App    0.432339    59Ap     0.432703  
      60Ap     0.433601    26App    0.445268    61Ap     0.454474  
      62Ap     0.462936    27App    0.466391    63Ap     0.481123  
      64Ap     0.486127    28App    0.487560    65Ap     0.496343  
      66Ap     0.509405    67Ap     0.515490    68Ap     0.530814  
      69Ap     0.534493    29App    0.545911    30App    0.557604  
      70Ap     0.558338    71Ap     0.568464    72Ap     0.574864  
      73Ap     0.584499    31App    0.593158    74Ap     0.600916  
      32App    0.609892    75Ap     0.610779    33App    0.616551  
      76Ap     0.630924    77Ap     0.648591    34App    0.651707  
      78Ap     0.661978    35App    0.676190    79Ap     0.677032  
      80Ap     0.701099    81Ap     0.712992    36App    0.722638  
      82Ap     0.726312    83Ap     0.756240    37App    0.759120  
      84Ap     0.762962    38App    0.785968    85Ap     0.803954  
      86Ap     0.833083    87Ap     0.839002    39App    0.853376  
      88Ap     0.860650    89Ap     0.876584    40App    0.888860  
      90Ap     0.901829    91Ap     0.910967    41App    0.911363  
      92Ap     0.930534    93Ap     0.962101    94Ap     0.995209  
      95Ap     1.018456    96Ap     1.031902    42App    1.042432  
      97Ap     1.066914    98Ap     1.081451    43App    1.081749  
      99Ap     1.108875    44App    1.112379   100Ap     1.128827  
     101Ap     1.138142   102Ap     1.158473   103Ap     1.170314  
      45App    1.171549   104Ap     1.181365    46App    1.188890  
     105Ap     1.194370    47App    1.205885    48App    1.218811  
     106Ap     1.230875   107Ap     1.247622    49App    1.254881  
      50App    1.258293   108Ap     1.260757   109Ap     1.275493  
     110Ap     1.284663    51App    1.291019   111Ap     1.314612  
     112Ap     1.320988    52App    1.326747    53App    1.342110  
      54App    1.362260   113Ap     1.362810   114Ap     1.386889  
      55App    1.416895   115Ap     1.425318   116Ap     1.430505  
     117Ap     1.479191    56App    1.488328   118Ap     1.507117  
     119Ap     1.513680   120Ap     1.557979    57App    1.573710  
     121Ap     1.578424   122Ap     1.595172   123Ap     1.618352  
     124Ap     1.635470   125Ap     1.652462    58App    1.667216  
      59App    1.682029   126Ap     1.693825   127Ap     1.720374  
     128Ap     1.738320   129Ap     1.747803    60App    1.750421  
     130Ap     1.786044    61App    1.811037    62App    1.836377  
     131Ap     1.840551    63App    1.899959   132Ap     1.914434  
     133Ap     1.928177    64App    1.936493   134Ap     1.972609  
      65App    1.985002   135Ap     2.006194    66App    2.028974  
     136Ap     2.041625   137Ap     2.068626   138Ap     2.103599  
      67App    2.107583   139Ap     2.121014   140Ap     2.146633  
     141Ap     2.175019   142Ap     2.204188   143Ap     2.265399  
      68App    2.282410   144Ap     2.372251   145Ap     2.456505  
     146Ap     2.511239   147Ap     2.570074   148Ap     2.586563  
     149Ap     2.650334    69App    2.702765   150Ap     2.743926  
      70App    2.744575    71App    2.805799   151Ap     2.920875  
     152Ap     2.944821    72App    2.987431   153Ap     3.007276  
     154Ap     3.015938   155Ap     3.028847   156Ap     3.075694  
      73App    3.091310   157Ap     3.091363    74App    3.130816  
     158Ap     3.157919   159Ap     3.180581    75App    3.200446  
     160Ap     3.236841    76App    3.243280    77App    3.269611  
     161Ap     3.288514    78App    3.315136   162Ap     3.330685  
     163Ap     3.377788   164Ap     3.393299    79App    3.411800  
     165Ap     3.419110    80App    3.429786    81App    3.440035  
     166Ap     3.457200    82App    3.463757   167Ap     3.474803  
      83App    3.494730   168Ap     3.498632   169Ap     3.535029  
     170Ap     3.551746    84App    3.584088   171Ap     3.588083  
      85App    3.616451   172Ap     3.618282    86App    3.619447  
      87App    3.635390   173Ap     3.637317   174Ap     3.655964  
     175Ap     3.660741    88App    3.664556   176Ap     3.705625  
     177Ap     3.724667    89App    3.740245    90App    3.747427  
     178Ap     3.760132    91App    3.763776   179Ap     3.788510  
     180Ap     3.808108    92App    3.847929   181Ap     3.855555  
     182Ap     3.923237    93App    3.950013   183Ap     3.953856  
     184Ap     3.986097    94App    4.041144   185Ap     4.063488  
      95App    4.075617   186Ap     4.076104    96App    4.135627  
     187Ap     4.175881   188Ap     4.185964    97App    4.192616  
     189Ap     4.222770    98App    4.250433    99App    4.288280  
     190Ap     4.294242   191Ap     4.333194   192Ap     4.338310  
     100App    4.339255   101App    4.359138   193Ap     4.384291  
     102App    4.393263   103App    4.412873   194Ap     4.438681  
     195Ap     4.462976   104App    4.481622   105App    4.507411  
     196Ap     4.512166   197Ap     4.551678   106App    4.556986  
     198Ap     4.560046   199Ap     4.593180   200Ap     4.638002  
     201Ap     4.667783   202Ap     4.695204   203Ap     4.704419  
     204Ap     4.732338   205Ap     4.750592   107App    4.774231  
     206Ap     4.871381   207Ap     4.945190   208Ap     5.008829  
     209Ap     5.037741   210Ap     5.070341   211Ap     5.095736  
     108App    5.111864   212Ap     5.125114   109App    5.125337  
     110App    5.137165   213Ap     5.142016   111App    5.164487  
     214Ap     5.219803   112App    5.232658   215Ap     5.249161  
     113App    5.275565   114App    5.318064   216Ap     5.369868  
     115App    5.380057   217Ap     5.404091   218Ap     5.484203  
     219Ap     5.508882   116App    5.523974   117App    5.530636  
     220Ap     5.573181   221Ap     5.620167   118App    5.641457  
     119App    5.670657   222Ap     5.681641   223Ap     5.703590  
     120App    5.730747   224Ap     5.749462   225Ap     5.797915  
     121App    5.880204   226Ap     5.900071   122App    5.928017  
     227Ap     5.950452   123App    5.964747   228Ap     5.999861  
     124App    6.002069   229Ap     6.084378   230Ap     6.127133  
     125App    6.157002   231Ap     6.170067   126App    6.217428  
     232Ap     6.233540   233Ap     6.279871   234Ap     6.320323  
     235Ap     6.461383   236Ap     6.575910   237Ap     6.744590  
     238Ap     6.872421   239Ap     6.961176   240Ap     7.119990  
     241Ap     7.209046   242Ap     7.290888   243Ap     7.334382  
     244Ap     7.456979   245Ap    24.553657   246Ap    24.834417  
     247Ap    34.159354   248Ap    34.233037   249Ap    34.685481  
     127App   35.368057   250Ap    35.385173   251Ap    35.573084  
     252Ap    43.861544   253Ap   118.882031  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53819580940808

   => Energetics <=

    Nuclear Repulsion Energy =            309.5078667927948572
    One-Electron Energy =               -1463.1325462597110345
    Two-Electron Energy =                 613.0864836575080972
    Total Energy =                       -540.5381958094080801



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -55.4615      Y:   222.8576      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    57.2679      Y:  -229.5825      Z:     0.0000

  Dipole Moment: [e a0]
     X:     1.8064      Y:    -6.7249      Z:     0.0000     Total:     6.9633

  Dipole Moment: [D]
     X:     4.5914      Y:   -17.0930      Z:     0.0000     Total:    17.6989


*** tstop() called on g1 at Wed Mar 13 12:48:03 2019
Module time:
	user time   =     109.00 seconds =       1.82 minutes
	system time =       1.11 seconds =       0.02 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =    1959.23 seconds =      32.65 minutes
	system time =      20.53 seconds =       0.34 minutes
	total time  =        668 seconds =      11.13 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:48:03 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5381958094080801 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4564608332878359 [Eh]
	 Opposite-Spin Energy      =      -1.1941036012774968 [Eh]
	 Correlation Energy        =      -1.6505644345653327 [Eh]
	 Total Energy              =    -542.1887602439734337 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1521536110959453 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4329243215329961 [Eh]
	 SCS Correlation Energy    =      -1.5850779326289413 [Eh]
	 SCS Total Energy          =    -542.1232737420369858 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:48:08 2019
Module time:
	user time   =      13.82 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1973.05 seconds =      32.88 minutes
	system time =      20.96 seconds =       0.35 minutes
	total time  =        673 seconds =      11.22 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18876024397343)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.048463375244        0.000000000000        0.000000000000
        2     -542.188760243973      -88.037617947858      -88.037617947858

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 2.5   -88.037618
Molecule: Setting geometry variable R to 2.600000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:48:09 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.225293563827     4.803064925364     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29539  B =      0.00520  C =      0.00511 [cm^-1]
  Rotational constants: A =   8855.65147  B =    155.84632  C =    153.30466 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7716870766E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96865721094830   -3.09687e+01   2.54602e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -169.98585014594968   -1.39017e+02   2.78662e-01 
   @DF-RHF iter   2:  -290.13615945619523   -1.20150e+02   1.53932e-01 DIIS
   @DF-RHF iter   3:  -295.29117910372827   -5.15502e+00   3.14686e-02 DIIS
   @DF-RHF iter   4:  -296.68869156886359   -1.39751e+00   7.15228e-03 DIIS
   @DF-RHF iter   5:  -296.72465571401324   -3.59641e-02   1.28363e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72661278272250   -1.95707e-03   1.36820e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72661356386794   -7.81145e-07   1.14026e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72661356386874   -7.95808e-13   5.76026e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.437371     2Ap    -5.285887     3Ap    -5.285708  
       1App   -5.285631     4Ap    -1.979425     5Ap    -1.979384  
       2App   -1.979315     3App   -1.979120     6Ap    -1.979112  
       7Ap    -0.584075     4App   -0.105626     8Ap    -0.105448  
       9Ap    -0.104625  

    Virtual:                                                              

      10Ap     0.172522    11Ap     0.248925    12Ap     0.253853  
       5App    0.315158    13Ap     0.334452    14Ap     0.343577  
      15Ap     0.380873    16Ap     0.431280    17Ap     0.477508  
       6App    0.499644    18Ap     0.501319    19Ap     0.558720  
      20Ap     0.591734     7App    0.600749    21Ap     0.637748  
      22Ap     0.692075    23Ap     0.724526     8App    0.735357  
      24Ap     0.754684     9App    0.787961    25Ap     0.809819  
      26Ap     0.828249    10App    0.829962    27Ap     0.849871  
      28Ap     0.868320    11App    0.889427    29Ap     0.889478  
      12App    0.890045    30Ap     0.890979    31Ap     0.923280  
      13App    0.954917    32Ap     1.016455    33Ap     1.062776  
      34Ap     1.080872    35Ap     1.150561    36Ap     1.192551  
      37Ap     1.285393    38Ap     1.328968    39Ap     1.367861  
      14App    1.599661    40Ap     1.675923    41Ap     1.770696  
      42Ap     1.816639    43Ap     1.842865    44Ap     1.875406  
      45Ap     1.900335    46Ap     1.948473    15App    2.018555  
      47Ap     2.041501    48Ap     2.152352    16App    2.159948  
      49Ap     2.187076    17App    2.195435    18App    2.227973  
      19App    2.257341    50Ap     2.278167    20App    2.294380  
      51Ap     2.351628    52Ap     2.377743    21App    2.405074  
      53Ap     2.434984    54Ap     2.454115    22App    2.487810  
      55Ap     2.497272    56Ap     2.516984    23App    2.561423  
      57Ap     2.671439    58Ap     2.739797    59Ap     2.761862  
      24App    2.794222    60Ap     2.818992    61Ap     2.936365  
      25App    2.940943    26App    2.967820    62Ap     3.063308  
      63Ap     3.078260    64Ap     3.155749    27App    3.197815  
      65Ap     3.237708    66Ap     3.297655    67Ap     3.316120  
      68Ap     3.370204    69Ap     3.440810    28App    3.520758  
      70Ap     3.527658    71Ap     3.593331    72Ap     3.669672  
      73Ap     3.962709    29App    4.030570    30App    4.053550  
      31App    4.096398    32App    4.137258    33App    4.188668  
      34App    4.226267    35App    4.309741    74Ap     4.362527  
      75Ap     4.413295    36App    4.454727    37App    4.472989  
      76Ap     4.474070    77Ap     4.532335    78Ap     4.698111  
      79Ap     4.869761    80Ap     4.962259    81Ap     5.078334  
      82Ap     5.132021    38App    5.246432    83Ap     5.274660  
      84Ap     5.505941    85Ap     5.907698    86Ap     6.293240  
      87Ap     6.315429    88Ap     6.422164    89Ap     6.430142  
      39App   19.428511    90Ap    19.458961    91Ap    19.541599  
      92Ap    19.579058    93Ap    19.741549    94Ap    26.759957  
      95Ap    26.929109    96Ap    27.037002    97Ap    56.734472  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72661356386874

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2717747310518916
    Two-Electron Energy =                 228.5451611671831529
    Total Energy =                       -296.7266135638687388


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.225293563827     4.803064925364     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29539  B =      0.00520  C =      0.00511 [cm^-1]
  Rotational constants: A =   8855.65147  B =    155.84632  C =    153.30466 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3432362985E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73108091100966   -2.96731e+02   1.18928e-03 
   @DF-RHF iter   1:  -296.74240882829150   -1.13279e-02   1.58290e-04 
   @DF-RHF iter   2:  -296.74343344440308   -1.02462e-03   4.96147e-05 DIIS
   @DF-RHF iter   3:  -296.74357260396431   -1.39160e-04   1.33981e-05 DIIS
   @DF-RHF iter   4:  -296.74357688529716   -4.28133e-06   4.44936e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74357757445642   -6.89159e-07   3.08316e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357757445688   -4.54747e-13   2.58413e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464598     2Ap    -5.312783     1App   -5.312782  
       3Ap    -5.312781     4Ap    -2.006683     2App   -2.006682  
       5Ap    -2.006682     6Ap    -2.006676     3App   -2.006676  
       7Ap    -0.607674     4App   -0.126074     8Ap    -0.126054  
       9Ap    -0.126030  

    Virtual:                                                              

      10Ap     0.115750    11Ap     0.165131    12Ap     0.171299  
      13Ap     0.181032     5App    0.182990    14Ap     0.187242  
       6App    0.207628    15Ap     0.226763    16Ap     0.231757  
      17Ap     0.235117    18Ap     0.253391     7App    0.267108  
      19Ap     0.290897     8App    0.292063    20Ap     0.301364  
      21Ap     0.308201    22Ap     0.321459     9App    0.330087  
      23Ap     0.331003    10App    0.342032    24Ap     0.351286  
      25Ap     0.356660    11App    0.359458    26Ap     0.365962  
      27Ap     0.376338    12App    0.389283    28Ap     0.389718  
      29Ap     0.395577    13App    0.399818    30Ap     0.429910  
      31Ap     0.432373    14App    0.434614    32Ap     0.438374  
      33Ap     0.458290    34Ap     0.460511    15App    0.466436  
      35Ap     0.477591    16App    0.482888    36Ap     0.484334  
      17App    0.490230    37Ap     0.510393    18App    0.516516  
      38Ap     0.532401    39Ap     0.539332    40Ap     0.545341  
      19App    0.549781    20App    0.558952    41Ap     0.560823  
      42Ap     0.567840    43Ap     0.581906    21App    0.585297  
      44Ap     0.587826    45Ap     0.604497    46Ap     0.606563  
      22App    0.620093    47Ap     0.627142    48Ap     0.636266  
      23App    0.642624    49Ap     0.653372    50Ap     0.663332  
      51Ap     0.672737    24App    0.699183    52Ap     0.699383  
      53Ap     0.703306    25App    0.716485    26App    0.720504  
      54Ap     0.723454    55Ap     0.731055    27App    0.747101  
      56Ap     0.750302    28App    0.775904    29App    0.785418  
      57Ap     0.790719    58Ap     0.797456    59Ap     0.806148  
      30App    0.807815    60Ap     0.810658    61Ap     0.817136  
      31App    0.837951    62Ap     0.840022    63Ap     0.857896  
      64Ap     0.872435    65Ap     0.894333    32App    0.898375  
      66Ap     0.909122    67Ap     0.921942    33App    0.933442  
      68Ap     0.937505    34App    0.944287    69Ap     0.948934  
      70Ap     0.995561    71Ap     1.027764    72Ap     1.040716  
      35App    1.048225    73Ap     1.054089    74Ap     1.076957  
      75Ap     1.114937    76Ap     1.121057    36App    1.133808  
      77Ap     1.146201    78Ap     1.211115    79Ap     1.251212  
      80Ap     1.271404    81Ap     1.319240    37App    1.339450  
      82Ap     1.365372    38App    1.382181    83Ap     1.382566  
      39App    1.388098    84Ap     1.388647    40App    1.398604  
      85Ap     1.418750    86Ap     1.420269    41App    1.423175  
      42App    1.435547    87Ap     1.450816    88Ap     1.459470  
      43App    1.462973    89Ap     1.465855    44App    1.504844  
      90Ap     1.505176    91Ap     1.518450    45App    1.527929  
      92Ap     1.543156    46App    1.548657    93Ap     1.563137  
      94Ap     1.573040    95Ap     1.601463    47App    1.607346  
      96Ap     1.613902    97Ap     1.618894    48App    1.632962  
      98Ap     1.635203    99Ap     1.670748    49App    1.672740  
     100Ap     1.684073    50App    1.692746   101Ap     1.700549  
     102Ap     1.707537    51App    1.714430    52App    1.728425  
     103Ap     1.730300   104Ap     1.744774   105Ap     1.757431  
      53App    1.763217   106Ap     1.787868   107Ap     1.814132  
      54App    1.825859   108Ap     1.840286   109Ap     1.854704  
     110Ap     1.872995   111Ap     1.888544   112Ap     1.909236  
      55App    1.916323   113Ap     1.938169    56App    1.956551  
     114Ap     1.969354   115Ap     1.998714    57App    2.031727  
      58App    2.041363   116Ap     2.042578   117Ap     2.070213  
      59App    2.075738   118Ap     2.078360   119Ap     2.123546  
     120Ap     2.150926    60App    2.177891   121Ap     2.187410  
     122Ap     2.219326   123Ap     2.259764    61App    2.272134  
      62App    2.292796   124Ap     2.319973   125Ap     2.416881  
     126Ap     2.429744    63App    2.478827   127Ap     2.510529  
      64App    2.514274   128Ap     2.536152   129Ap     2.585536  
     130Ap     2.627971   131Ap     2.648041    65App    2.704504  
     132Ap     2.760724    66App    2.770996   133Ap     2.819645  
     134Ap     2.883235   135Ap     2.976242   136Ap     3.008511  
     137Ap     3.162264   138Ap     3.213391   139Ap     3.231125  
     140Ap     3.338648   141Ap     3.388562   142Ap     3.591546  
     143Ap     3.630865    67App    3.708297    68App    3.749462  
     144Ap     3.750169    69App    3.752675   145Ap     3.763392  
     146Ap     3.771783    70App    3.775396    71App    3.789069  
     147Ap     3.798830    72App    3.846138   148Ap     3.899653  
     149Ap     3.914500    73App    3.941647    74App    3.961736  
     150Ap     3.979728    75App    3.980599    76App    4.009916  
      77App    4.025804   151Ap     4.050862    78App    4.106582  
      79App    4.108667   152Ap     4.134485   153Ap     4.152857  
     154Ap     4.175781   155Ap     4.237262    80App    4.265152  
     156Ap     4.284685   157Ap     4.300548   158Ap     4.307661  
     159Ap     4.333087    81App    4.347445    82App    4.419700  
     160Ap     4.440490    83App    4.447562   161Ap     4.482186  
      84App    4.490163   162Ap     4.494474   163Ap     4.546869  
      85App    4.583859   164Ap     4.589548   165Ap     4.637316  
      86App    4.673676    87App    4.692786   166Ap     4.699464  
     167Ap     4.719526    88App    4.726949   168Ap     4.729683  
      89App    4.754376    90App    4.788650   169Ap     4.791398  
     170Ap     4.804136    91App    4.815033   171Ap     4.824641  
     172Ap     4.849369    92App    4.882691   173Ap     4.891686  
      93App    4.905587   174Ap     4.905746    94App    4.921242  
     175Ap     4.946348    95App    4.947417    96App    4.958894  
      97App    4.976145   176Ap     4.977325   177Ap     4.990418  
     178Ap     4.995617    98App    5.009737    99App    5.023525  
     179Ap     5.056301   180Ap     5.077829   100App    5.100935  
     181Ap     5.107632   182Ap     5.131103   183Ap     5.159849  
     101App    5.170703   184Ap     5.181580   185Ap     5.211613  
     102App    5.217940   186Ap     5.266262   187Ap     5.288815  
     103App    5.313481   188Ap     5.315738   189Ap     5.353083  
     190Ap     5.370220   191Ap     5.409324   192Ap     5.478849  
     193Ap     5.514972   104App    5.516876   194Ap     5.539837  
     195Ap     5.597971   196Ap     5.649651   197Ap     5.692940  
     198Ap     5.731846   199Ap     5.828757   200Ap     5.889065  
     201Ap     5.917197   202Ap     5.968318   203Ap     6.000227  
     105App    6.002316   106App    6.122926   204Ap     6.166903  
     205Ap     6.238748   206Ap     6.264854   107App    6.279948  
     108App    6.364631   207Ap     6.398397   109App    6.442509  
     110App    6.506965   111App    6.534593   208Ap     6.547676  
     112App    6.574689   209Ap     6.620516   210Ap     6.671371  
     113App    6.678444   114App    6.822493   211Ap     6.828104  
     212Ap     6.836725   115App    6.855074   213Ap     6.978174  
     214Ap     7.031866   116App    7.098964   215Ap     7.148383  
     216Ap     7.189708   117App    7.279238   118App    7.362903  
     119App    7.381147   217Ap     7.384523   120App    7.428969  
     121App    7.488343   122App    7.495459   218Ap     7.501928  
     123App    7.583992   124App    7.634384   219Ap     7.664662  
     220Ap     7.743254   125App    7.784688   221Ap     7.899737  
     126App    7.926921   222Ap     7.965257   223Ap     7.996975  
     224Ap     8.112710   225Ap     8.159247   226Ap     8.237937  
     227Ap     8.378309   228Ap     8.441891   229Ap     8.763126  
     230Ap     8.815168   231Ap     8.897321   232Ap     8.935131  
     233Ap     9.020123   234Ap     9.511471   235Ap     9.525867  
     236Ap     9.586880   237Ap     9.628153   238Ap     9.875301  
     239Ap     9.899302   240Ap    11.509529   241Ap    11.729985  
     242Ap    15.006057   243Ap    15.058669   244Ap    15.421903  
     127App   35.500583   245Ap    35.515703   246Ap    35.682470  
     247Ap    43.965114   248Ap    67.432851   249Ap    67.590823  
     250Ap    94.767034   251Ap    94.843062   252Ap    95.319430  
     253Ap   119.007891  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357757445688

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6428023133237275
    Two-Electron Energy =                 227.8992247388668773
    Total Energy =                       -296.7435775744568218



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -57.8867      Y:   226.9119      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    60.2024      Y:  -235.9893      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.3156      Y:    -9.0773      Z:     0.0000     Total:     9.3680

  Dipole Moment: [D]
     X:     5.8857      Y:   -23.0723      Z:     0.0000     Total:    23.8112


*** tstop() called on g1 at Wed Mar 13 12:48:40 2019
Module time:
	user time   =      88.66 seconds =       1.48 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =    2062.12 seconds =      34.37 minutes
	system time =      21.48 seconds =       0.36 minutes
	total time  =        705 seconds =      11.75 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:48:40 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435775744568787 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2123028058296997 [Eh]
	 Opposite-Spin Energy      =      -0.3821911793604026 [Eh]
	 Correlation Energy        =      -0.5944939851901023 [Eh]
	 Total Energy              =    -297.3380715596470054 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707676019432332 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4586294152324831 [Eh]
	 SCS Correlation Energy    =      -0.5293970171757163 [Eh]
	 SCS Total Energy          =    -297.2729745916325896 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:48:43 2019
Module time:
	user time   =       9.78 seconds =       0.16 minutes
	system time =       0.26 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    2071.90 seconds =      34.53 minutes
	system time =      21.74 seconds =       0.36 minutes
	total time  =        708 seconds =      11.80 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33807155964701)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:48:43 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.225293563827     4.803064925364     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29539  B =      0.00520  C =      0.00511 [cm^-1]
  Rotational constants: A =   8855.65147  B =    155.84632  C =    153.30466 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7716870766E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09070629138733   -2.41091e+02   8.27011e-02 
   @DF-RHF iter   1:  -243.22973610530767   -2.13903e+00   1.02779e-02 
   @DF-RHF iter   2:  -243.36120952436977   -1.31473e-01   4.34991e-03 DIIS
   @DF-RHF iter   3:  -243.38511122082045   -2.39017e-02   1.01159e-03 DIIS
   @DF-RHF iter   4:  -243.38737934155597   -2.26812e-03   2.53912e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38755576983777   -1.76428e-04   8.29530e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38755577168237   -1.84460e-09   4.53617e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793866     2Ap   -15.792141     3Ap   -15.792100  
       4Ap   -11.601105     5Ap   -11.447502     6Ap    -1.525464  
       7Ap    -1.389846     8Ap    -1.375732     9Ap    -1.136083  
      10Ap    -1.037865    11Ap    -0.979956    12Ap    -0.940688  
      13Ap    -0.865175    14Ap    -0.861591     1App   -0.827967  
      15Ap    -0.801292     2App   -0.746792    16Ap    -0.727895  
       3App   -0.623840     4App   -0.594416  

    Virtual:                                                              

      17Ap    -0.028391     5App    0.006611    18Ap     0.011449  
      19Ap     0.021825    20Ap     0.048970    21Ap     0.065329  
      22Ap     0.105520    23Ap     0.113763     6App    0.116565  
      24Ap     0.119506     7App    0.138530    25Ap     0.164874  
      26Ap     0.180673    27Ap     0.221678    28Ap     0.280728  
      29Ap     0.321473    30Ap     0.332987    31Ap     0.371597  
       8App    0.470438    32Ap     0.496590    33Ap     0.521950  
       9App    0.533930    34Ap     0.546301    35Ap     0.564730  
      36Ap     0.576784    37Ap     0.697025    38Ap     0.703079  
      10App    0.723500    39Ap     0.730516    40Ap     0.742899  
      41Ap     0.776489    42Ap     0.802399    11App    0.817380  
      12App    0.838286    43Ap     0.879077    44Ap     0.885051  
      45Ap     0.896978    13App    0.926005    46Ap     0.926682  
      47Ap     0.932764    14App    0.948613    48Ap     0.952234  
      15App    0.953486    49Ap     0.979872    50Ap     1.054024  
      16App    1.056351    51Ap     1.085782    52Ap     1.115561  
      53Ap     1.120397    54Ap     1.195029    17App    1.219886  
      55Ap     1.244929    18App    1.289950    19App    1.302186  
      56Ap     1.303180    20App    1.378671    21App    1.398268  
      57Ap     1.409613    58Ap     1.438820    59Ap     1.515169  
      22App    1.618352    23App    1.666633    60Ap     1.750108  
      61Ap     1.792781    24App    1.849608    62Ap     1.883430  
      25App    1.891324    63Ap     1.931576    26App    1.940186  
      64Ap     1.969633    65Ap     1.979678    66Ap     2.011544  
      67Ap     2.024308    27App    2.066009    68Ap     2.093764  
      69Ap     2.108893    70Ap     2.166085    71Ap     2.271654  
      72Ap     2.330521    28App    2.423629    73Ap     2.426713  
      74Ap     2.434440    75Ap     2.503911    76Ap     2.562419  
      29App    2.595401    77Ap     2.644225    30App    2.653616  
      31App    2.686371    32App    2.778473    78Ap     2.801517  
      33App    2.927635    34App    2.973025    79Ap     3.068785  
      35App    3.115649    80Ap     3.138832    81Ap     3.165041  
      82Ap     3.183393    83Ap     3.266268    84Ap     3.364148  
      85Ap     3.386681    86Ap     3.422683    87Ap     3.813009  
      88Ap     3.872981    36App    7.702197    89Ap     7.715441  
      90Ap     7.759576    91Ap     9.185283    37App   10.131842  
      92Ap    10.132618    38App   10.132636    93Ap    10.141043  
      94Ap    10.249010    39App   53.919711    95Ap    53.976721  
      96Ap    54.184642    97Ap   128.453099  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38755577168237

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9385446281028180
    Two-Electron Energy =                 266.1079569720931204
    Total Energy =                       -243.3875557716823437


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.225293563827     4.803064925364     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29539  B =      0.00520  C =      0.00511 [cm^-1]
  Rotational constants: A =   8855.65147  B =    155.84632  C =    153.30466 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3432362985E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52183534130501   -2.43522e+02   1.34668e-02 
   @DF-RHF iter   1:  -243.66291111651438   -1.41076e-01   4.22711e-04 
   @DF-RHF iter   2:  -243.66384218543723   -9.31069e-04   7.48049e-05 DIIS
   @DF-RHF iter   3:  -243.66390534355037   -6.31581e-05   2.75466e-05 DIIS
   @DF-RHF iter   4:  -243.66391474714152   -9.40359e-06   7.04500e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391575251171   -1.00537e-06   1.52387e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391575251191   -1.98952e-13   9.85942e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789519     2Ap   -15.789432     3Ap   -15.787255  
       4Ap   -11.595730     5Ap   -11.440117     6Ap    -1.535207  
       7Ap    -1.400471     8Ap    -1.387147     9Ap    -1.142977  
      10Ap    -1.041997    11Ap    -0.976965    12Ap    -0.938348  
      13Ap    -0.861702    14Ap    -0.858976     1App   -0.826241  
      15Ap    -0.797596     2App   -0.745551    16Ap    -0.727189  
       3App   -0.622277     4App   -0.592864  

    Virtual:                                                              

      17Ap    -0.083990    18Ap    -0.059522    19Ap    -0.055550  
       5App   -0.046964    20Ap    -0.036707    21Ap    -0.029545  
      22Ap    -0.013271     6App   -0.009649    23Ap    -0.005459  
      24Ap     0.008184     7App    0.018124    25Ap     0.042073  
      26Ap     0.044911     8App    0.045924    27Ap     0.055397  
      28Ap     0.056682     9App    0.064328    10App    0.072104  
      29Ap     0.082034    11App    0.089210    30Ap     0.091640  
      31Ap     0.100692    32Ap     0.110401    12App    0.115237  
      33Ap     0.124365    13App    0.126135    34Ap     0.131071  
      35Ap     0.134029    36Ap     0.146822    14App    0.157371  
      37Ap     0.163298    15App    0.168762    38Ap     0.172430  
      39Ap     0.181029    16App    0.188383    40Ap     0.188788  
      41Ap     0.196134    42Ap     0.208097    17App    0.210523  
      43Ap     0.211826    44Ap     0.230354    45Ap     0.238119  
      18App    0.246369    19App    0.256710    46Ap     0.258823  
      47Ap     0.268954    48Ap     0.274979    49Ap     0.279272  
      20App    0.280675    50Ap     0.297559    51Ap     0.308029  
      21App    0.311480    52Ap     0.327385    53Ap     0.329854  
      22App    0.338632    54Ap     0.349859    23App    0.351238  
      55Ap     0.358903    56Ap     0.368853    57Ap     0.377302  
      24App    0.387974    58Ap     0.392063    59Ap     0.395199  
      25App    0.411809    60Ap     0.419030    61Ap     0.422430  
      62Ap     0.442814    63Ap     0.447535    26App    0.448828  
      64Ap     0.457413    65Ap     0.464593    66Ap     0.483011  
      27App    0.487396    67Ap     0.508065    28App    0.518789  
      68Ap     0.533189    69Ap     0.544844    29App    0.548303  
      70Ap     0.556468    30App    0.558577    71Ap     0.565371  
      31App    0.580787    72Ap     0.584262    32App    0.593573  
      73Ap     0.613430    74Ap     0.623127    33App    0.628349  
      34App    0.645006    75Ap     0.646764    76Ap     0.656694  
      35App    0.663743    77Ap     0.675336    78Ap     0.697067  
      79Ap     0.710627    80Ap     0.727726    81Ap     0.740916  
      82Ap     0.745631    36App    0.748330    37App    0.760862  
      83Ap     0.764895    84Ap     0.784849    38App    0.795935  
      85Ap     0.796163    86Ap     0.814691    87Ap     0.831414  
      88Ap     0.869649    89Ap     0.900796    90Ap     0.913597  
      39App    0.932066    91Ap     0.955549    40App    0.962753  
      92Ap     0.980583    93Ap     0.982996    41App    0.986301  
      94Ap     1.002701    95Ap     1.017940    96Ap     1.039886  
      97Ap     1.044429    42App    1.055429    43App    1.068504  
      98Ap     1.068617    44App    1.089554    45App    1.112895  
      99Ap     1.137409   100Ap     1.151312    46App    1.170071  
     101Ap     1.180791    47App    1.212096   102Ap     1.216226  
     103Ap     1.241181    48App    1.241275   104Ap     1.248349  
      49App    1.295703   105Ap     1.300012   106Ap     1.306951  
     107Ap     1.341687    50App    1.372099   108Ap     1.374974  
     109Ap     1.386182   110Ap     1.404846   111Ap     1.451141  
     112Ap     1.485214   113Ap     1.509089   114Ap     1.514971  
      51App    1.528938    52App    1.551598   115Ap     1.568473  
     116Ap     1.601550   117Ap     1.624551   118Ap     1.635136  
      53App    1.640842   119Ap     1.666514    54App    1.680685  
      55App    1.721549   120Ap     1.736070    56App    1.836041  
     121Ap     1.842514    57App    1.846380   122Ap     1.848792  
      58App    1.850684    59App    1.854152   123Ap     1.859950  
     124Ap     1.886074    60App    1.899502   125Ap     1.907701  
      61App    1.910378   126Ap     1.930296   127Ap     1.945933  
     128Ap     1.951858    62App    1.983596   129Ap     1.991128  
     130Ap     2.004142   131Ap     2.014042   132Ap     2.052459  
     133Ap     2.087770   134Ap     2.147620    63App    2.173868  
      64App    2.181647   135Ap     2.196365    65App    2.210921  
     136Ap     2.256199   137Ap     2.264225   138Ap     2.324165  
     139Ap     2.366286   140Ap     2.385614   141Ap     2.455838  
     142Ap     2.460645   143Ap     2.531263    66App    2.560298  
      67App    2.605176   144Ap     2.631234    68App    2.689932  
     145Ap     2.801276   146Ap     2.822187   147Ap     2.880267  
      69App    2.884557   148Ap     2.889258   149Ap     2.925780  
     150Ap     2.951403   151Ap     2.971869    70App    2.992498  
      71App    3.004392   152Ap     3.031263   153Ap     3.054373  
      72App    3.073082   154Ap     3.104476    73App    3.139077  
      74App    3.158925   155Ap     3.159811    75App    3.187597  
     156Ap     3.215358   157Ap     3.248320   158Ap     3.268079  
      76App    3.291594   159Ap     3.292540    77App    3.297507  
      78App    3.305177    79App    3.325968   160Ap     3.336299  
      80App    3.352670   161Ap     3.358930   162Ap     3.378928  
     163Ap     3.421080   164Ap     3.430215   165Ap     3.466804  
      81App    3.486919    82App    3.524072   166Ap     3.567101  
     167Ap     3.584237   168Ap     3.591568    83App    3.593942  
      84App    3.629340   169Ap     3.642839    85App    3.658445  
     170Ap     3.667959   171Ap     3.707995    86App    3.735506  
     172Ap     3.745923   173Ap     3.805736    87App    3.823517  
     174Ap     3.876760    88App    3.902275    89App    3.934797  
     175Ap     3.935480   176Ap     3.952707    90App    4.018600  
     177Ap     4.041858    91App    4.043970   178Ap     4.050940  
     179Ap     4.096557    92App    4.124779   180Ap     4.152101  
      93App    4.179746    94App    4.208447   181Ap     4.209769  
      95App    4.216717   182Ap     4.219410   183Ap     4.242367  
      96App    4.242697   184Ap     4.290482    97App    4.290523  
     185Ap     4.292599   186Ap     4.327086    98App    4.349421  
     187Ap     4.379131    99App    4.390201   188Ap     4.430525  
     189Ap     4.434787   100App    4.454784   190Ap     4.468356  
     191Ap     4.504921   192Ap     4.537130   193Ap     4.565171  
     194Ap     4.581484   195Ap     4.608751   196Ap     4.632663  
     101App    4.671817   197Ap     4.735104   198Ap     4.826742  
     199Ap     4.887466   200Ap     4.920389   201Ap     4.944045  
     202Ap     4.969015   102App    4.971955   103App    4.985707  
     203Ap     5.007630   104App    5.015609   105App    5.039925  
     204Ap     5.056183   106App    5.087271   205Ap     5.113189  
     107App    5.148628   108App    5.202348   206Ap     5.246188  
     109App    5.271636   207Ap     5.277337   208Ap     5.346604  
     209Ap     5.387978   110App    5.397637   111App    5.399373  
     210Ap     5.457952   211Ap     5.497096   112App    5.516355  
     212Ap     5.557047   113App    5.571647   213Ap     5.573579  
     114App    5.610710   214Ap     5.636832   215Ap     5.673719  
     115App    5.744279   216Ap     5.775756   116App    5.796062  
     217Ap     5.820886   117App    5.851941   118App    5.867349  
     218Ap     5.884471   219Ap     5.942740   220Ap     5.995969  
     119App    6.013227   221Ap     6.034183   120App    6.085184  
     222Ap     6.109904   223Ap     6.153185   224Ap     6.176620  
     225Ap     6.324484   226Ap     6.446961   227Ap     6.608763  
     228Ap     6.738231   229Ap     6.819309   230Ap     6.978845  
     231Ap     7.069768   232Ap     7.146440   233Ap     7.180776  
     234Ap     7.318738   121App   10.011483   235Ap    10.029891  
     122App   10.066373   236Ap    10.067146   123App   10.067712  
     237Ap    10.077109   124App   10.084880   238Ap    10.097361  
     239Ap    10.113203   240Ap    10.297669   125App   12.545646  
     241Ap    12.556695   126App   12.572872   242Ap    12.616791  
     243Ap    12.651134   244Ap    17.115142   245Ap    24.419873  
     246Ap    24.734740   247Ap    34.021331   248Ap    34.097096  
     249Ap    34.548531   127App   84.001670   250Ap    84.019351  
     251Ap    84.210205   252Ap    88.343212   253Ap   289.070842  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391575251191

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987763632195765
    Two-Electron Energy =                 266.3918287263803109
    Total Energy =                       -243.6639157525119117



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5627      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5627      Z:     0.0000     Total:     0.5627

  Dipole Moment: [D]
     X:     0.0250      Y:     1.4301      Z:     0.0000     Total:     1.4303


*** tstop() called on g1 at Wed Mar 13 12:49:19 2019
Module time:
	user time   =      99.32 seconds =       1.66 minutes
	system time =       0.77 seconds =       0.01 minutes
	total time  =         36 seconds =       0.60 minutes
Total time:
	user time   =    2171.22 seconds =      36.19 minutes
	system time =      22.51 seconds =       0.38 minutes
	total time  =        744 seconds =      12.40 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:49:19 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639157525119117 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392992941958791 [Eh]
	 Opposite-Spin Energy      =      -0.8068097134811307 [Eh]
	 Correlation Energy        =      -1.0461090076770099 [Eh]
	 Total Energy              =    -244.7100247601889293 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797664313986264 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681716561773568 [Eh]
	 SCS Correlation Energy    =      -1.0479380875759832 [Eh]
	 SCS Total Energy          =    -244.7118538400878833 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:49:23 2019
Module time:
	user time   =      10.78 seconds =       0.18 minutes
	system time =       0.32 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2182.00 seconds =      36.37 minutes
	system time =      22.83 seconds =       0.38 minutes
	total time  =        748 seconds =      12.47 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71002476018893)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:49:24 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.225293563827     4.803064925364     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29539  B =      0.00520  C =      0.00511 [cm^-1]
  Rotational constants: A =   8855.65147  B =    155.84632  C =    153.30466 [MHz]
  Nuclear repulsion =  307.019292979920635

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7716870766E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41973614471863   -2.88420e+02   2.59352e-01 
   @DF-RHF iter   1:  -428.53035088662426   -1.40111e+02   2.49724e-01 
   @DF-RHF iter   2:  -412.17586680446209    1.63545e+01   2.10607e-01 DIIS
   @DF-RHF iter   3:  -493.22011330525692   -8.10442e+01   1.38533e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -466.20913806754203    2.70110e+01   1.11469e-01 DIIS
   @DF-RHF iter   5:  -518.80808134715232   -5.25989e+01   6.91630e-02 DIIS
   @DF-RHF iter   6:  -538.07911941634450   -1.92710e+01   3.24985e-02 DIIS
   @DF-RHF iter   7:  -540.03034330158653   -1.95122e+00   1.21039e-02 DIIS
   @DF-RHF iter   8:  -540.23491633351841   -2.04573e-01   2.50360e-03 DIIS
   @DF-RHF iter   9:  -540.24425878992020   -9.34246e-03   9.70301e-04 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.24632138825177   -2.06260e-03   7.61489e-06 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.24632158802967   -1.99778e-07   1.44557e-09 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -540.24632158802967    0.00000e+00   1.79951e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.676230     2Ap   -15.661043     3Ap   -15.637511  
       4Ap   -11.468849     5Ap   -11.352646     6Ap    -7.577895  
       7Ap    -5.427416     8Ap    -5.425943     1App   -5.425466  
       9Ap    -2.121155    10Ap    -2.120730     2App   -2.120229  
       3App   -2.118761    11Ap    -2.118731    12Ap    -1.396255  
      13Ap    -1.265529    14Ap    -1.235172    15Ap    -1.028041  
      16Ap    -0.912782    17Ap    -0.849096    18Ap    -0.804370  
      19Ap    -0.738565    20Ap    -0.727605    21Ap    -0.715847  
       4App   -0.713881    22Ap    -0.684814    23Ap    -0.631993  
       5App   -0.631209     6App   -0.489658     7App   -0.468794  
      24Ap    -0.252429    25Ap    -0.243204     8App   -0.241413  

    Virtual:                                                              

      26Ap     0.101773    27Ap     0.125792     9App    0.134067  
      28Ap     0.162406    29Ap     0.188770    10App    0.208291  
      30Ap     0.209401    31Ap     0.231165    32Ap     0.260523  
      33Ap     0.323434    34Ap     0.347566    35Ap     0.444125  
      36Ap     0.450174    37Ap     0.492829    11App    0.568048  
      38Ap     0.575248    39Ap     0.610785    40Ap     0.637041  
      12App    0.654007    41Ap     0.669587    13App    0.689511  
      42Ap     0.689538    43Ap     0.695597    44Ap     0.710633  
      45Ap     0.730484    14App    0.746793    46Ap     0.751562  
      15App    0.752974    47Ap     0.754506    48Ap     0.795996  
      49Ap     0.806051    16App    0.817062    50Ap     0.839488  
      51Ap     0.852075    52Ap     0.895333    53Ap     0.922218  
      17App    0.949931    54Ap     0.950851    18App    0.980086  
      55Ap     1.013430    56Ap     1.043293    19App    1.046149  
      57Ap     1.092580    58Ap     1.179393    59Ap     1.248181  
      60Ap     1.294128    20App    1.320657    61Ap     1.323197  
      21App    1.422417    62Ap     1.432374    22App    1.454178  
      23App    1.514553    63Ap     1.528607    24App    1.529760  
      64Ap     1.570399    65Ap     1.619646    25App    1.709724  
      26App    1.773553    66Ap     1.877583    67Ap     1.942593  
      27App    1.958162    68Ap     1.987553    28App    2.015304  
      69Ap     2.050529    29App    2.085552    70Ap     2.087663  
      71Ap     2.093308    72Ap     2.136800    73Ap     2.165135  
      30App    2.171198    74Ap     2.212335    75Ap     2.241500  
      76Ap     2.284574    77Ap     2.398721    78Ap     2.435904  
      31App    2.522538    79Ap     2.562126    80Ap     2.581744  
      81Ap     2.618314    82Ap     2.681478    32App    2.725375  
      83Ap     2.775162    33App    2.794145    34App    2.823160  
      35App    2.895289    84Ap     2.902207    36App    3.050223  
      37App    3.106748    85Ap     3.173385    38App    3.218461  
      86Ap     3.243705    87Ap     3.289397    88Ap     3.327591  
      89Ap     3.397302    90Ap     3.509711    91Ap     3.528362  
      92Ap     3.545418    93Ap     3.946783    94Ap     4.009652  
      39App   19.289061    95Ap    19.321224    96Ap    19.437180  
      97Ap    56.594257  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24632158802967

   => Energetics <=

    Nuclear Repulsion Energy =            307.0192929799206354
    One-Electron Energy =               -1457.9647009486166098
    Two-Electron Energy =                 610.6990863806662446
    Total Energy =                       -540.2463215880296730


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.225293563827     4.803064925364     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29539  B =      0.00520  C =      0.00511 [cm^-1]
  Rotational constants: A =   8855.65147  B =    155.84632  C =    153.30466 [MHz]
  Nuclear repulsion =  307.019292979920635

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3432362985E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.38526376034383   -5.40385e+02   1.34421e-02 
   @DF-RHF iter   1:  -540.53540626548136   -1.50143e-01   4.45109e-04 
   @DF-RHF iter   2:  -540.53699260759913   -1.58634e-03   8.86551e-05 DIIS
   @DF-RHF iter   3:  -540.53713121401904   -1.38606e-04   3.67402e-05 DIIS
   @DF-RHF iter   4:  -540.53715139031488   -2.01763e-05   1.02639e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.53715516482237   -3.77451e-06   9.37268e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.53715516482418   -1.81899e-12   1.09797e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.672941     2Ap   -15.657710     3Ap   -15.634704  
       4Ap   -11.464096     5Ap   -11.343754     6Ap    -7.595895  
       7Ap    -5.444504     8Ap    -5.443997     1App   -5.443777  
       9Ap    -2.138577    10Ap    -2.138396     2App   -2.138125  
       3App   -2.137538    11Ap    -2.137522    12Ap    -1.406341  
      13Ap    -1.276679    14Ap    -1.247348    15Ap    -1.034479  
      16Ap    -0.917037    17Ap    -0.846755    18Ap    -0.802786  
      19Ap    -0.745436    20Ap    -0.731379    21Ap    -0.716603  
       4App   -0.711875    22Ap    -0.681200    23Ap    -0.629649  
       5App   -0.629178     6App   -0.488609     7App   -0.467633  
      24Ap    -0.267064    25Ap    -0.257719     8App   -0.255879  

    Virtual:                                                              

      26Ap     0.019679    27Ap     0.043249    28Ap     0.063357  
      29Ap     0.083324     9App    0.087016    30Ap     0.089931  
      31Ap     0.101673    10App    0.107356    11App    0.111509  
      32Ap     0.112909    33Ap     0.124679    12App    0.144693  
      34Ap     0.158187    35Ap     0.161865    36Ap     0.175358  
      13App    0.179253    37Ap     0.188812    14App    0.202383  
      38Ap     0.209570    15App    0.216017    39Ap     0.222017  
      40Ap     0.229269    16App    0.234593    41Ap     0.238502  
      42Ap     0.243474    43Ap     0.258963    17App    0.265332  
      44Ap     0.270462    45Ap     0.272324    18App    0.276790  
      46Ap     0.284337    47Ap     0.296474    19App    0.301333  
      48Ap     0.311507    49Ap     0.325712    50Ap     0.328212  
      20App    0.329565    51Ap     0.334021    21App    0.347625  
      52Ap     0.352083    22App    0.356677    53Ap     0.365122  
      54Ap     0.373107    55Ap     0.379419    23App    0.385089  
      56Ap     0.391477    24App    0.408764    57Ap     0.411339  
      58Ap     0.422934    59Ap     0.430488    25App    0.431269  
      60Ap     0.432765    26App    0.442830    61Ap     0.452344  
      62Ap     0.460360    27App    0.467227    63Ap     0.479335  
      64Ap     0.484934    28App    0.487223    65Ap     0.495974  
      66Ap     0.507664    67Ap     0.513992    68Ap     0.529902  
      69Ap     0.532433    29App    0.543371    30App    0.555446  
      70Ap     0.557557    71Ap     0.565506    72Ap     0.572136  
      73Ap     0.582440    31App    0.595753    74Ap     0.601636  
      32App    0.606741    33App    0.611922    75Ap     0.612577  
      76Ap     0.627703    77Ap     0.646196    34App    0.649090  
      78Ap     0.659475    79Ap     0.669678    35App    0.673600  
      80Ap     0.697247    81Ap     0.705928    36App    0.717906  
      82Ap     0.723934    83Ap     0.750101    37App    0.756916  
      84Ap     0.759926    38App    0.778997    85Ap     0.801135  
      86Ap     0.830256    87Ap     0.835889    39App    0.850987  
      88Ap     0.857485    89Ap     0.874315    40App    0.885845  
      90Ap     0.898434    91Ap     0.907503    41App    0.907913  
      92Ap     0.927603    93Ap     0.959022    94Ap     0.992804  
      95Ap     1.015843    96Ap     1.029965    42App    1.040083  
      97Ap     1.063525    98Ap     1.069726    43App    1.079407  
      99Ap     1.105594    44App    1.110112   100Ap     1.122905  
     101Ap     1.134693   102Ap     1.156925   103Ap     1.167520  
      45App    1.169976   104Ap     1.180324    46App    1.186651  
     105Ap     1.198480    47App    1.204520    48App    1.217338  
     106Ap     1.223050   107Ap     1.247337    49App    1.257008  
      50App    1.259778   108Ap     1.262362   109Ap     1.274248  
     110Ap     1.282174    51App    1.291496   111Ap     1.310764  
     112Ap     1.318097    52App    1.320853    53App    1.339290  
      54App    1.358290   113Ap     1.362375   114Ap     1.384044  
      55App    1.411888   115Ap     1.420789   116Ap     1.426769  
     117Ap     1.474584    56App    1.485776   118Ap     1.500991  
     119Ap     1.510224   120Ap     1.550083   121Ap     1.574258  
      57App    1.574853   122Ap     1.584554   123Ap     1.613151  
     124Ap     1.632007   125Ap     1.646803    58App    1.663251  
      59App    1.678923   126Ap     1.688959   127Ap     1.716734  
     128Ap     1.735820   129Ap     1.744483    60App    1.747524  
     130Ap     1.782714    61App    1.807871    62App    1.833355  
     131Ap     1.837352   132Ap     1.896464    63App    1.902175  
     133Ap     1.916072    64App    1.933605   134Ap     1.968873  
      65App    1.981725   135Ap     2.000009    66App    2.024780  
     136Ap     2.038806   137Ap     2.061444   138Ap     2.100997  
      67App    2.104169   139Ap     2.117650   140Ap     2.140429  
     141Ap     2.169482   142Ap     2.194098   143Ap     2.256554  
      68App    2.280106   144Ap     2.368884   145Ap     2.452192  
     146Ap     2.508252   147Ap     2.565406   148Ap     2.583296  
     149Ap     2.647414    69App    2.697950    70App    2.740330  
     150Ap     2.740593    71App    2.802998   151Ap     2.917299  
     152Ap     2.939306    72App    2.985249   153Ap     3.002058  
     154Ap     3.012141   155Ap     3.025992   156Ap     3.066757  
     157Ap     3.087318    73App    3.089416    74App    3.127706  
     158Ap     3.154899   159Ap     3.176377    75App    3.196666  
     160Ap     3.229237    76App    3.241229    77App    3.267058  
     161Ap     3.285086    78App    3.311905   162Ap     3.327953  
     163Ap     3.374565   164Ap     3.390043    79App    3.408444  
     165Ap     3.415915    80App    3.426425    81App    3.436721  
     166Ap     3.453847    82App    3.460396   167Ap     3.471872  
      83App    3.491085   168Ap     3.493592   169Ap     3.532311  
     170Ap     3.548651    84App    3.582297   171Ap     3.585248  
      85App    3.618818   172Ap     3.620258    86App    3.621295  
     173Ap     3.636863    87App    3.639475   174Ap     3.654045  
     175Ap     3.657203    88App    3.659084   176Ap     3.700770  
     177Ap     3.721181    89App    3.731450    90App    3.744629  
     178Ap     3.755566    91App    3.761500   179Ap     3.785639  
     180Ap     3.801688    92App    3.845474   181Ap     3.846296  
     182Ap     3.909100   183Ap     3.927541    93App    3.946932  
     184Ap     3.983840    94App    4.037542   185Ap     4.056522  
     186Ap     4.070290    95App    4.071693    96App    4.132918  
     187Ap     4.171945   188Ap     4.177929    97App    4.188114  
     189Ap     4.218684    98App    4.247323    99App    4.286124  
     190Ap     4.290746   191Ap     4.330316   192Ap     4.335286  
     100App    4.336258   101App    4.355950   193Ap     4.378723  
     102App    4.389681   103App    4.409572   194Ap     4.432098  
     195Ap     4.456608   104App    4.477965   196Ap     4.504088  
     105App    4.504723   197Ap     4.548830   106App    4.554852  
     198Ap     4.557109   199Ap     4.588586   200Ap     4.634721  
     201Ap     4.664041   202Ap     4.690850   203Ap     4.701423  
     204Ap     4.728696   205Ap     4.747408   107App    4.772137  
     206Ap     4.864293   207Ap     4.942447   208Ap     5.002986  
     209Ap     5.032598   210Ap     5.065609   211Ap     5.081379  
     108App    5.108448   212Ap     5.109084   109App    5.121389  
     110App    5.134464   213Ap     5.137257   111App    5.161377  
     214Ap     5.213016   112App    5.228410   215Ap     5.245389  
     113App    5.271901   114App    5.315433   216Ap     5.367031  
     115App    5.377622   217Ap     5.400980   218Ap     5.479349  
     219Ap     5.504407   116App    5.521224   117App    5.526876  
     220Ap     5.570453   221Ap     5.617080   118App    5.638445  
     119App    5.668701   222Ap     5.678308   223Ap     5.699797  
     120App    5.727970   224Ap     5.746418   225Ap     5.794735  
     121App    5.877072   226Ap     5.897178   122App    5.925201  
     227Ap     5.947124   123App    5.962033   228Ap     5.997400  
     124App    5.998698   229Ap     6.080981   230Ap     6.123235  
     125App    6.153209   231Ap     6.166495   126App    6.214316  
     232Ap     6.230125   233Ap     6.276675   234Ap     6.316056  
     235Ap     6.457816   236Ap     6.571973   237Ap     6.739908  
     238Ap     6.869083   239Ap     6.957013   240Ap     7.115749  
     241Ap     7.204882   242Ap     7.285436   243Ap     7.326733  
     244Ap     7.453492   245Ap    24.550289   246Ap    24.832333  
     247Ap    34.155384   248Ap    34.227778   249Ap    34.682174  
     127App   35.369592   250Ap    35.384586   251Ap    35.552160  
     252Ap    43.834056   253Ap   118.876680  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53715516482418

   => Energetics <=

    Nuclear Repulsion Energy =            307.0192929799206354
    One-Electron Energy =               -1458.1025233935372398
    Two-Electron Energy =                 610.5460752487923628
    Total Energy =                       -540.5371551648241848



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -57.8867      Y:   226.9119      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    59.7912      Y:  -233.8415      Z:     0.0000

  Dipole Moment: [e a0]
     X:     1.9045      Y:    -6.9296      Z:     0.0000     Total:     7.1865

  Dipole Moment: [D]
     X:     4.8406      Y:   -17.6132      Z:     0.0000     Total:    18.2663


*** tstop() called on g1 at Wed Mar 13 12:50:09 2019
Module time:
	user time   =     102.79 seconds =       1.71 minutes
	system time =       1.10 seconds =       0.02 minutes
	total time  =         45 seconds =       0.75 minutes
Total time:
	user time   =    2284.80 seconds =      38.08 minutes
	system time =      23.94 seconds =       0.40 minutes
	total time  =        794 seconds =      13.23 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:50:09 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5371551648241848 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4557811451273474 [Eh]
	 Opposite-Spin Energy      =      -1.1932403202260180 [Eh]
	 Correlation Energy        =      -1.6490214653533655 [Eh]
	 Total Energy              =    -542.1861766301775560 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1519270483757825 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4318883842712216 [Eh]
	 SCS Correlation Energy    =      -1.5838154326470040 [Eh]
	 SCS Total Energy          =    -542.1209705974712278 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:50:14 2019
Module time:
	user time   =      13.71 seconds =       0.23 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2298.51 seconds =      38.31 minutes
	system time =      24.36 seconds =       0.41 minutes
	total time  =        799 seconds =      13.32 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18617663017756)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.048096319836        0.000000000000        0.000000000000
        2     -542.186176630178      -86.646706502298      -86.646706502298

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 2.6   -86.646707
Molecule: Setting geometry variable R to 2.700000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:50:15 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.276628200898     4.888883076340     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29443  B =      0.00501  C =      0.00493 [cm^-1]
  Rotational constants: A =   8826.78910  B =    150.21067  C =    147.84004 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7728701045E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96001975293269   -3.09600e+01   2.53308e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -169.68868483371372   -1.38729e+02   2.75490e-01 
   @DF-RHF iter   2:  -290.13574909178931   -1.20447e+02   1.53996e-01 DIIS
   @DF-RHF iter   3:  -295.27202749916364   -5.13628e+00   3.10819e-02 DIIS
   @DF-RHF iter   4:  -296.68746473045582   -1.41544e+00   7.31910e-03 DIIS
   @DF-RHF iter   5:  -296.72450002732978   -3.70353e-02   1.30502e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72656889027979   -2.06886e-03   1.44805e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72656979736416   -9.07084e-07   1.32748e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72656979736502   -8.52651e-13   6.60105e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.437254     2Ap    -5.285770     3Ap    -5.285590  
       1App   -5.285518     4Ap    -1.979308     5Ap    -1.979266  
       2App   -1.979201     3App   -1.979004     6Ap    -1.978997  
       7Ap    -0.583983     4App   -0.105539     8Ap    -0.105374  
       9Ap    -0.104547  

    Virtual:                                                              

      10Ap     0.171281    11Ap     0.246779    12Ap     0.252288  
       5App    0.314136    13Ap     0.332582    14Ap     0.340543  
      15Ap     0.379036    16Ap     0.428909    17Ap     0.475769  
      18Ap     0.495916     6App    0.497360    19Ap     0.557441  
      20Ap     0.589792     7App    0.599466    21Ap     0.634645  
      22Ap     0.688983    23Ap     0.721869     8App    0.732855  
      24Ap     0.751789     9App    0.787431    25Ap     0.808360  
      10App    0.828178    26Ap     0.829807    27Ap     0.847209  
      28Ap     0.867363    29Ap     0.884393    11App    0.889525  
      30Ap     0.889538    12App    0.890067    31Ap     0.918830  
      13App    0.952134    32Ap     1.010637    33Ap     1.056551  
      34Ap     1.070955    35Ap     1.145940    36Ap     1.189681  
      37Ap     1.276451    38Ap     1.326529    39Ap     1.365719  
      14App    1.598647    40Ap     1.674094    41Ap     1.767948  
      42Ap     1.813520    43Ap     1.840624    44Ap     1.870765  
      45Ap     1.896385    46Ap     1.944814    15App    2.017452  
      47Ap     2.038192    48Ap     2.150740    16App    2.157708  
      49Ap     2.184641    17App    2.190991    18App    2.226733  
      19App    2.256358    50Ap     2.276238    20App    2.292667  
      51Ap     2.348419    52Ap     2.374613    21App    2.402029  
      53Ap     2.432795    54Ap     2.451784    22App    2.485988  
      55Ap     2.493403    56Ap     2.514320    23App    2.558343  
      57Ap     2.669137    58Ap     2.736545    59Ap     2.759245  
      24App    2.791582    60Ap     2.816514    61Ap     2.934119  
      25App    2.938745    26App    2.964857    62Ap     3.060399  
      63Ap     3.073858    64Ap     3.152971    27App    3.196345  
      65Ap     3.234479    66Ap     3.294338    67Ap     3.313465  
      68Ap     3.363154    69Ap     3.438935    28App    3.519649  
      70Ap     3.524856    71Ap     3.591213    72Ap     3.667378  
      73Ap     3.961082    29App    4.027714    30App    4.050581  
      31App    4.093621    32App    4.134924    33App    4.186330  
      34App    4.222169    35App    4.307249    74Ap     4.358790  
      75Ap     4.406487    36App    4.451862    37App    4.470442  
      76Ap     4.470959    77Ap     4.529571    78Ap     4.695606  
      79Ap     4.866114    80Ap     4.959613    81Ap     5.076309  
      82Ap     5.129071    38App    5.245369    83Ap     5.273511  
      84Ap     5.503400    85Ap     5.905569    86Ap     6.290536  
      87Ap     6.311961    88Ap     6.418365    89Ap     6.427401  
      39App   19.427927    90Ap    19.456491    91Ap    19.537173  
      92Ap    19.579485    93Ap    19.740414    94Ap    26.757269  
      95Ap    26.924995    96Ap    27.031724    97Ap    56.726861  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72656979736502

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2744335096519990
    Two-Electron Energy =                 228.5478637122869827
    Total Energy =                       -296.7265697973650163


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.276628200898     4.888883076340     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29443  B =      0.00501  C =      0.00493 [cm^-1]
  Rotational constants: A =   8826.78910  B =    150.21067  C =    147.84004 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3561185655E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73104349893617   -2.96731e+02   1.19425e-03 
   @DF-RHF iter   1:  -296.74240937507824   -1.13659e-02   1.58553e-04 
   @DF-RHF iter   2:  -296.74343634405659   -1.02697e-03   4.96452e-05 DIIS
   @DF-RHF iter   3:  -296.74357577886013   -1.39435e-04   1.32334e-05 DIIS
   @DF-RHF iter   4:  -296.74357999574619   -4.21689e-06   4.43922e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74358067465477   -6.78909e-07   3.02258e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74358067465511   -3.41061e-13   2.51833e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464605     2Ap    -5.312791     1App   -5.312790  
       3Ap    -5.312788     4Ap    -2.006691     2App   -2.006690  
       5Ap    -2.006689     6Ap    -2.006684     3App   -2.006683  
       7Ap    -0.607681     4App   -0.126081     8Ap    -0.126062  
       9Ap    -0.126036  

    Virtual:                                                              

      10Ap     0.114905    11Ap     0.164008    12Ap     0.170339  
      13Ap     0.181869     5App    0.183048    14Ap     0.187077  
       6App    0.206649    15Ap     0.225627    16Ap     0.230418  
      17Ap     0.234032    18Ap     0.251761     7App    0.266027  
      19Ap     0.290501     8App    0.290664    20Ap     0.300058  
      21Ap     0.307340    22Ap     0.319898     9App    0.329612  
      23Ap     0.329918    10App    0.340714    24Ap     0.350387  
      25Ap     0.353993    11App    0.358045    26Ap     0.364238  
      27Ap     0.374807    12App    0.387932    28Ap     0.389976  
      29Ap     0.395375    13App    0.397486    30Ap     0.428074  
      31Ap     0.430212    14App    0.432741    32Ap     0.436719  
      33Ap     0.456941    34Ap     0.459054    15App    0.464933  
      35Ap     0.474462    16App    0.481681    36Ap     0.482456  
      17App    0.487889    37Ap     0.509534    18App    0.514962  
      38Ap     0.529693    39Ap     0.537093    40Ap     0.544702  
      19App    0.548801    20App    0.556915    41Ap     0.560041  
      42Ap     0.566829    43Ap     0.578676    21App    0.582812  
      44Ap     0.586514    45Ap     0.603015    46Ap     0.604583  
      22App    0.620063    47Ap     0.625809    48Ap     0.634945  
      23App    0.641523    49Ap     0.652391    50Ap     0.660041  
      51Ap     0.674957    24App    0.696448    52Ap     0.698576  
      53Ap     0.701869    25App    0.714342    54Ap     0.719048  
      26App    0.720363    55Ap     0.731778    27App    0.744842  
      56Ap     0.746583    28App    0.771878    29App    0.781325  
      57Ap     0.788244    58Ap     0.792575    59Ap     0.799260  
      30App    0.804921    60Ap     0.808489    61Ap     0.814133  
      31App    0.834301    62Ap     0.837086    63Ap     0.853730  
      64Ap     0.870102    65Ap     0.890388    32App    0.894410  
      66Ap     0.906446    67Ap     0.917562    33App    0.930618  
      68Ap     0.933059    34App    0.941672    69Ap     0.946485  
      70Ap     0.993095    71Ap     1.025479    72Ap     1.037869  
      35App    1.043190    73Ap     1.048569    74Ap     1.075035  
      75Ap     1.112729    76Ap     1.117974    36App    1.132362  
      77Ap     1.142836    78Ap     1.205735    79Ap     1.248233  
      80Ap     1.265554    81Ap     1.319790    37App    1.337803  
      82Ap     1.364356    38App    1.382629    83Ap     1.383016  
      39App    1.387842    84Ap     1.388425    40App    1.396845  
      85Ap     1.415549    86Ap     1.418091    41App    1.424111  
      42App    1.434164    87Ap     1.450567    88Ap     1.452843  
      43App    1.460955    89Ap     1.467321    90Ap     1.501516  
      44App    1.503280    91Ap     1.515992    45App    1.523259  
      92Ap     1.541037    46App    1.544003    93Ap     1.554103  
      94Ap     1.570751    95Ap     1.598679    47App    1.605696  
      96Ap     1.610068    97Ap     1.615953    98Ap     1.630527  
      48App    1.630881    99Ap     1.668614    49App    1.670713  
     100Ap     1.677853    50App    1.691413   101Ap     1.699427  
     102Ap     1.705813    51App    1.710295   103Ap     1.724195  
      52App    1.726344   104Ap     1.742397   105Ap     1.754472  
      53App    1.760355   106Ap     1.783203   107Ap     1.811044  
      54App    1.822843   108Ap     1.833335   109Ap     1.849369  
     110Ap     1.869685   111Ap     1.885431   112Ap     1.900533  
      55App    1.914133   113Ap     1.933694    56App    1.954017  
     114Ap     1.965109   115Ap     1.985333    57App    2.031345  
     116Ap     2.039698    58App    2.039808   117Ap     2.061915  
      59App    2.068997   118Ap     2.076794   119Ap     2.113496  
     120Ap     2.149034   121Ap     2.175391    60App    2.175726  
     122Ap     2.217678   123Ap     2.257432    61App    2.268516  
      62App    2.289828   124Ap     2.309783   125Ap     2.411836  
     126Ap     2.426210    63App    2.476716   127Ap     2.506583  
      64App    2.510555   128Ap     2.529462   129Ap     2.581889  
     130Ap     2.625401   131Ap     2.640321    65App    2.701417  
     132Ap     2.746817    66App    2.769070   133Ap     2.816620  
     134Ap     2.880262   135Ap     2.971757   136Ap     3.006094  
     137Ap     3.159867   138Ap     3.211287   139Ap     3.224300  
     140Ap     3.335473   141Ap     3.384956   142Ap     3.585342  
     143Ap     3.628294    67App    3.707288    68App    3.749405  
     144Ap     3.749965    69App    3.752116   145Ap     3.760649  
     146Ap     3.768504    70App    3.773617    71App    3.787835  
     147Ap     3.794266    72App    3.844565   148Ap     3.872253  
     149Ap     3.913235    73App    3.937465    74App    3.959592  
     150Ap     3.977874    75App    3.977896    76App    4.007948  
      77App    4.021468   151Ap     4.049135    78App    4.105570  
      79App    4.107037   152Ap     4.132943   153Ap     4.148609  
     154Ap     4.170967   155Ap     4.233848    80App    4.263325  
     156Ap     4.282562   157Ap     4.295357   158Ap     4.306193  
     159Ap     4.330798    81App    4.345108    82App    4.416971  
     160Ap     4.437755    83App    4.446035   161Ap     4.479347  
      84App    4.488027   162Ap     4.492936   163Ap     4.545396  
      85App    4.581624   164Ap     4.587418   165Ap     4.635106  
      86App    4.672381    87App    4.690474   166Ap     4.695975  
     167Ap     4.715570    88App    4.724454   168Ap     4.726846  
      89App    4.752414    90App    4.786635   169Ap     4.787299  
     170Ap     4.802375    91App    4.810938   171Ap     4.822336  
     172Ap     4.846333    92App    4.880416   173Ap     4.888365  
     174Ap     4.902869    93App    4.903686    94App    4.919276  
     175Ap     4.942854    95App    4.944890    96App    4.955807  
     176Ap     4.973985    97App    4.974138   177Ap     4.985743  
     178Ap     4.992527    98App    5.007168    99App    5.019107  
     179Ap     5.049072   180Ap     5.073605   181Ap     5.096188  
     100App    5.099545   182Ap     5.127871   183Ap     5.153093  
     184Ap     5.167172   101App    5.167648   185Ap     5.195788  
     102App    5.215725   186Ap     5.260474   187Ap     5.284810  
     188Ap     5.310032   103App    5.311835   189Ap     5.347687  
     190Ap     5.367436   191Ap     5.406323   192Ap     5.475533  
     193Ap     5.512110   104App    5.515692   194Ap     5.537562  
     195Ap     5.595223   196Ap     5.644911   197Ap     5.684820  
     198Ap     5.728409   199Ap     5.826177   200Ap     5.886080  
     201Ap     5.914205   202Ap     5.963365   203Ap     5.997650  
     105App    6.001164   106App    6.121545   204Ap     6.159108  
     205Ap     6.237180   206Ap     6.262467   107App    6.278000  
     108App    6.362203   207Ap     6.395924   109App    6.439675  
     110App    6.504247   111App    6.532417   208Ap     6.543995  
     112App    6.572204   209Ap     6.617345   210Ap     6.668414  
     113App    6.674906   114App    6.819185   211Ap     6.826108  
     212Ap     6.833631   115App    6.852373   213Ap     6.976431  
     214Ap     7.029314   116App    7.097338   215Ap     7.147002  
     216Ap     7.186918   117App    7.275471   118App    7.360174  
     119App    7.379091   217Ap     7.380336   120App    7.426680  
     121App    7.485463   122App    7.492085   218Ap     7.499700  
     123App    7.581117   124App    7.631029   219Ap     7.661480  
     220Ap     7.740413   125App    7.782941   221Ap     7.897075  
     126App    7.925839   222Ap     7.963122   223Ap     7.995329  
     224Ap     8.108901   225Ap     8.156759   226Ap     8.235314  
     227Ap     8.375901   228Ap     8.438411   229Ap     8.758528  
     230Ap     8.810577   231Ap     8.892798   232Ap     8.932174  
     233Ap     9.012310   234Ap     9.508147   235Ap     9.523656  
     236Ap     9.584018   237Ap     9.625848   238Ap     9.872776  
     239Ap     9.896148   240Ap    11.508373   241Ap    11.727348  
     242Ap    15.003599   243Ap    15.054743   244Ap    15.419470  
     127App   35.500038   245Ap    35.513259   246Ap    35.658305  
     247Ap    43.934723   248Ap    67.430321   249Ap    67.589546  
     250Ap    94.763830   251Ap    94.838571   252Ap    95.317159  
     253Ap   119.000094  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358067465511

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6426216525202335
    Two-Electron Energy =                 227.8990409778651269
    Total Energy =                       -296.7435806746551066



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -60.3119      Y:   230.9663      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    62.7247      Y:  -240.2059      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.4127      Y:    -9.2396      Z:     0.0000     Total:     9.5494

  Dipole Moment: [D]
     X:     6.1325      Y:   -23.4848      Z:     0.0000     Total:    24.2723


*** tstop() called on g1 at Wed Mar 13 12:50:42 2019
Module time:
	user time   =      82.32 seconds =       1.37 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         27 seconds =       0.45 minutes
Total time:
	user time   =    2381.22 seconds =      39.69 minutes
	system time =      24.89 seconds =       0.41 minutes
	total time  =        827 seconds =      13.78 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:50:42 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435806746551066 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2122263044410094 [Eh]
	 Opposite-Spin Energy      =      -0.3819416912986399 [Eh]
	 Correlation Energy        =      -0.5941679957396493 [Eh]
	 Total Energy              =    -297.3377486703947739 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707421014803365 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4583300295583678 [Eh]
	 SCS Correlation Energy    =      -0.5290721310387043 [Eh]
	 SCS Total Energy          =    -297.2726528056938378 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:50:46 2019
Module time:
	user time   =      10.12 seconds =       0.17 minutes
	system time =       0.24 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2391.34 seconds =      39.86 minutes
	system time =      25.13 seconds =       0.42 minutes
	total time  =        831 seconds =      13.85 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33774867039477)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:50:46 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.276628200898     4.888883076340     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29443  B =      0.00501  C =      0.00493 [cm^-1]
  Rotational constants: A =   8826.78910  B =    150.21067  C =    147.84004 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7728701045E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09091291708225   -2.41091e+02   8.26798e-02 
   @DF-RHF iter   1:  -243.22971639956896   -2.13880e+00   1.05283e-02 
   @DF-RHF iter   2:  -243.36118953503188   -1.31473e-01   4.24488e-03 DIIS
   @DF-RHF iter   3:  -243.38509017812609   -2.39006e-02   1.01162e-03 DIIS
   @DF-RHF iter   4:  -243.38735831349112   -2.26814e-03   2.53934e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38753476691051   -1.76453e-04   8.29631e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38753476875556   -1.84505e-09   4.50478e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793860     2Ap   -15.792129     3Ap   -15.792078  
       4Ap   -11.601097     5Ap   -11.447497     6Ap    -1.525458  
       7Ap    -1.389840     8Ap    -1.375726     9Ap    -1.136078  
      10Ap    -1.037860    11Ap    -0.979949    12Ap    -0.940680  
      13Ap    -0.865171    14Ap    -0.861586     1App   -0.827964  
      15Ap    -0.801286     2App   -0.746789    16Ap    -0.727891  
       3App   -0.623838     4App   -0.594411  

    Virtual:                                                              

      17Ap    -0.028562     5App    0.006660    18Ap     0.011180  
      19Ap     0.021943    20Ap     0.049434    21Ap     0.065284  
      22Ap     0.104566    23Ap     0.113268     6App    0.116580  
      24Ap     0.119424     7App    0.140951    25Ap     0.164458  
      26Ap     0.179940    27Ap     0.221603    28Ap     0.273345  
      29Ap     0.320465    30Ap     0.332045    31Ap     0.370972  
       8App    0.470437    32Ap     0.496649    33Ap     0.521799  
       9App    0.533904    34Ap     0.546214    35Ap     0.564782  
      36Ap     0.577360    37Ap     0.696967    38Ap     0.702989  
      10App    0.723504    39Ap     0.730143    40Ap     0.742927  
      41Ap     0.776389    42Ap     0.801322    11App    0.817532  
      12App    0.838664    43Ap     0.879922    44Ap     0.882765  
      45Ap     0.891073    13App    0.926467    46Ap     0.926753  
      47Ap     0.934695    14App    0.951481    48Ap     0.955340  
      15App    0.956300    49Ap     0.978557    50Ap     1.053058  
      16App    1.058689    51Ap     1.085899    52Ap     1.110605  
      53Ap     1.119058    54Ap     1.195052    17App    1.219825  
      55Ap     1.239174    18App    1.289558    19App    1.301533  
      56Ap     1.302999    20App    1.378490    21App    1.398136  
      57Ap     1.408060    58Ap     1.438343    59Ap     1.515133  
      22App    1.618356    23App    1.666623    60Ap     1.748884  
      61Ap     1.792155    24App    1.849587    62Ap     1.883241  
      25App    1.891304    63Ap     1.931087    26App    1.940079  
      64Ap     1.967498    65Ap     1.978567    66Ap     2.010956  
      67Ap     2.018318    27App    2.066013    68Ap     2.093739  
      69Ap     2.107975    70Ap     2.165406    71Ap     2.271530  
      72Ap     2.330523    28App    2.423633    73Ap     2.426688  
      74Ap     2.434265    75Ap     2.503947    76Ap     2.562322  
      29App    2.595363    77Ap     2.643992    30App    2.653378  
      31App    2.686347    32App    2.778416    78Ap     2.801514  
      33App    2.927614    34App    2.972986    79Ap     3.068694  
      35App    3.115651    80Ap     3.138755    81Ap     3.164993  
      82Ap     3.183162    83Ap     3.265641    84Ap     3.363280  
      85Ap     3.386598    86Ap     3.422237    87Ap     3.812894  
      88Ap     3.872980    36App    7.705069    89Ap     7.717381  
      90Ap     7.762924    91Ap     9.183850    37App   10.134948  
      92Ap    10.135783    38App   10.135832    93Ap    10.142243  
      94Ap    10.234013    39App   53.921756    95Ap    53.974232  
      96Ap    54.186850    97Ap   128.444229  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38753476875556

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9387553128251511
    Two-Electron Energy =                 266.1081886597422113
    Total Energy =                       -243.3875347687555859


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.276628200898     4.888883076340     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29443  B =      0.00501  C =      0.00493 [cm^-1]
  Rotational constants: A =   8826.78910  B =    150.21067  C =    147.84004 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3561185655E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52183900959767   -2.43522e+02   1.33817e-02 
   @DF-RHF iter   1:  -243.66291018772046   -1.41071e-01   4.22716e-04 
   @DF-RHF iter   2:  -243.66384239428459   -9.32207e-04   7.48284e-05 DIIS
   @DF-RHF iter   3:  -243.66390568019472   -6.32859e-05   2.75576e-05 DIIS
   @DF-RHF iter   4:  -243.66391510005809   -9.41986e-06   7.05678e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391610970618   -1.00965e-06   1.53105e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391610970658   -3.97904e-13   7.58189e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789520     2Ap   -15.789433     3Ap   -15.787257  
       4Ap   -11.595730     5Ap   -11.440117     6Ap    -1.535207  
       7Ap    -1.400471     8Ap    -1.387147     9Ap    -1.142977  
      10Ap    -1.041998    11Ap    -0.976966    12Ap    -0.938349  
      13Ap    -0.861702    14Ap    -0.858976     1App   -0.826241  
      15Ap    -0.797597     2App   -0.745551    16Ap    -0.727189  
       3App   -0.622278     4App   -0.592864  

    Virtual:                                                              

      17Ap    -0.084075    18Ap    -0.059157    19Ap    -0.055510  
       5App   -0.046257    20Ap    -0.036679    21Ap    -0.029261  
      22Ap    -0.013233     6App   -0.009787    23Ap    -0.005928  
      24Ap     0.007562     7App    0.018049    25Ap     0.041697  
      26Ap     0.044752     8App    0.046000    27Ap     0.055141  
      28Ap     0.056345     9App    0.064014    10App    0.072467  
      29Ap     0.081813    11App    0.089549    30Ap     0.091718  
      31Ap     0.100924    32Ap     0.110491    12App    0.115798  
      33Ap     0.124192    13App    0.125795    34Ap     0.131506  
      35Ap     0.133792    36Ap     0.146574    14App    0.156945  
      37Ap     0.162411    15App    0.167107    38Ap     0.172426  
      39Ap     0.180745    16App    0.187440    40Ap     0.189071  
      41Ap     0.196893    42Ap     0.205762    17App    0.209187  
      43Ap     0.211474    44Ap     0.230016    45Ap     0.238920  
      18App    0.245122    19App    0.256487    46Ap     0.258469  
      47Ap     0.266565    48Ap     0.273894    49Ap     0.279214  
      20App    0.279911    50Ap     0.293079    51Ap     0.307707  
      21App    0.311120    52Ap     0.326789    53Ap     0.329126  
      22App    0.338314    54Ap     0.348511    23App    0.350675  
      55Ap     0.358647    56Ap     0.368616    57Ap     0.376598  
      24App    0.387415    58Ap     0.391237    59Ap     0.394909  
      25App    0.411670    60Ap     0.418376    61Ap     0.421503  
      62Ap     0.441777    63Ap     0.446400    26App    0.448281  
      64Ap     0.456800    65Ap     0.463252    66Ap     0.479663  
      27App    0.486587    67Ap     0.508180    28App    0.518269  
      68Ap     0.532114    69Ap     0.542934    29App    0.547942  
      70Ap     0.556587    30App    0.560027    71Ap     0.566594  
      31App    0.579533    72Ap     0.584504    32App    0.595815  
      73Ap     0.613344    74Ap     0.622726    33App    0.624867  
      34App    0.642039    75Ap     0.646092    76Ap     0.655575  
      35App    0.663256    77Ap     0.669465    78Ap     0.694694  
      79Ap     0.708742    80Ap     0.729182    81Ap     0.738801  
      82Ap     0.744639    36App    0.748053    37App    0.760681  
      83Ap     0.764292    84Ap     0.783335    85Ap     0.794490  
      38App    0.794930    86Ap     0.814200    87Ap     0.830629  
      88Ap     0.869251    89Ap     0.900793    90Ap     0.913631  
      39App    0.931490    91Ap     0.955277    40App    0.962496  
      92Ap     0.980123    93Ap     0.981239    41App    0.984932  
      94Ap     1.000556    95Ap     1.016644    96Ap     1.039293  
      97Ap     1.043634    42App    1.055311    98Ap     1.067324  
      43App    1.067804    44App    1.089504    45App    1.112276  
      99Ap     1.136801   100Ap     1.149381    46App    1.169700  
     101Ap     1.178522    47App    1.211577   102Ap     1.212773  
     103Ap     1.239659    48App    1.241133   104Ap     1.245740  
     105Ap     1.294053    49App    1.294986   106Ap     1.305734  
     107Ap     1.337437    50App    1.371758   108Ap     1.374879  
     109Ap     1.385262   110Ap     1.404272   111Ap     1.450793  
     112Ap     1.481339   113Ap     1.506525   114Ap     1.514762  
      51App    1.527980    52App    1.551035   115Ap     1.567438  
     116Ap     1.599899   117Ap     1.623827   118Ap     1.634957  
      53App    1.641089   119Ap     1.666633    54App    1.680424  
      55App    1.720759   120Ap     1.735879    56App    1.838373  
     121Ap     1.842588    57App    1.848638   122Ap     1.850868  
      58App    1.851317    59App    1.855086   123Ap     1.858528  
     124Ap     1.885049    60App    1.897787   125Ap     1.902471  
      61App    1.911220   126Ap     1.932419   127Ap     1.942591  
     128Ap     1.948477    62App    1.981662   129Ap     1.987883  
     130Ap     2.000490   131Ap     2.012215   132Ap     2.046609  
     133Ap     2.074945   134Ap     2.126099    63App    2.173897  
      64App    2.184385   135Ap     2.196672    65App    2.208813  
     136Ap     2.252447   137Ap     2.260617   138Ap     2.318882  
     139Ap     2.350059   140Ap     2.385026   141Ap     2.452610  
     142Ap     2.457786   143Ap     2.530941    66App    2.558556  
      67App    2.604760   144Ap     2.630235    68App    2.689667  
     145Ap     2.797039   146Ap     2.820796   147Ap     2.876511  
      69App    2.884448   148Ap     2.888006   149Ap     2.924849  
     150Ap     2.945450   151Ap     2.971858    70App    2.992436  
      71App    3.003825   152Ap     3.031053   153Ap     3.053441  
      72App    3.072285   154Ap     3.099185    73App    3.138944  
      74App    3.158681   155Ap     3.159387    75App    3.187336  
     156Ap     3.214779   157Ap     3.247181   158Ap     3.267683  
      76App    3.290373   159Ap     3.291946    77App    3.297147  
      78App    3.304407    79App    3.325882   160Ap     3.336168  
      80App    3.352499   161Ap     3.356383   162Ap     3.370333  
     163Ap     3.418796   164Ap     3.429834   165Ap     3.466223  
      81App    3.486902    82App    3.523304   166Ap     3.564430  
     167Ap     3.576684   168Ap     3.587738    83App    3.592603  
      84App    3.629338   169Ap     3.641068    85App    3.658369  
     170Ap     3.667688   171Ap     3.703006    86App    3.735468  
     172Ap     3.743882   173Ap     3.805136    87App    3.823204  
     174Ap     3.876629    88App    3.902009   175Ap     3.934102  
      89App    3.934271   176Ap     3.952247    90App    4.018348  
     177Ap     4.040171    91App    4.043546   178Ap     4.049711  
     179Ap     4.095486    92App    4.124712   180Ap     4.150849  
      93App    4.179676    94App    4.207948   181Ap     4.209350  
     182Ap     4.213667    95App    4.216587   183Ap     4.240296  
      96App    4.242404   184Ap     4.281147   185Ap     4.287395  
      97App    4.290342   186Ap     4.321054    98App    4.349182  
     187Ap     4.375245    99App    4.389968   188Ap     4.430540  
     189Ap     4.434337   100App    4.454673   190Ap     4.467784  
     191Ap     4.504758   192Ap     4.535797   193Ap     4.564513  
     194Ap     4.581255   195Ap     4.608283   196Ap     4.632326  
     101App    4.671737   197Ap     4.732418   198Ap     4.826340  
     199Ap     4.885085   200Ap     4.919842   201Ap     4.943950  
     202Ap     4.966480   102App    4.971615   103App    4.985430  
     203Ap     5.003982   104App    5.015457   105App    5.039886  
     204Ap     5.049970   106App    5.086496   205Ap     5.112276  
     107App    5.148044   108App    5.202288   206Ap     5.245689  
     109App    5.271500   207Ap     5.276631   208Ap     5.345107  
     209Ap     5.387114   110App    5.397225   111App    5.399314  
     210Ap     5.457710   211Ap     5.496810   112App    5.516325  
     212Ap     5.556775   113App    5.571581   213Ap     5.572660  
     114App    5.610631   214Ap     5.636282   215Ap     5.673503  
     115App    5.744248   216Ap     5.775629   116App    5.795953  
     217Ap     5.820634   117App    5.851775   118App    5.867253  
     218Ap     5.884462   219Ap     5.942443   220Ap     5.995006  
     119App    6.013142   221Ap     6.033944   120App    6.085179  
     222Ap     6.109353   223Ap     6.152771   224Ap     6.175398  
     225Ap     6.324104   226Ap     6.446000   227Ap     6.606971  
     228Ap     6.737740   229Ap     6.818651   230Ap     6.977556  
     231Ap     7.067445   232Ap     7.142785   233Ap     7.179050  
     234Ap     7.318677   121App   10.013791   235Ap    10.029986  
     122App   10.069573   236Ap    10.070185   123App   10.070634  
     237Ap    10.078662   124App   10.086225   238Ap    10.098195  
     239Ap    10.108600   240Ap    10.258581   125App   12.548757  
     241Ap    12.558059   126App   12.571828   242Ap    12.613269  
     243Ap    12.655244   244Ap    17.088448   245Ap    24.419733  
     246Ap    24.734644   247Ap    34.020575   248Ap    34.095428  
     249Ap    34.548855   127App   84.004366   250Ap    84.019829  
     251Ap    84.185921   252Ap    88.308461   253Ap   289.047247  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391610970658

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987550176332434
    Two-Electron Energy =                 266.3918070235993127
    Total Energy =                       -243.6639161097065767



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5626      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5626      Z:     0.0000     Total:     0.5627

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4301      Z:     0.0000     Total:     1.4303


*** tstop() called on g1 at Wed Mar 13 12:51:18 2019
Module time:
	user time   =      94.42 seconds =       1.57 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    2485.77 seconds =      41.43 minutes
	system time =      25.89 seconds =       0.43 minutes
	total time  =        863 seconds =      14.38 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:51:18 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639161097065767 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392968546407568 [Eh]
	 Opposite-Spin Energy      =      -0.8067999666850578 [Eh]
	 Correlation Energy        =      -1.0460968213258146 [Eh]
	 Total Energy              =    -244.7100129310323950 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797656182135856 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681599600220694 [Eh]
	 SCS Correlation Energy    =      -1.0479255782356549 [Eh]
	 SCS Total Energy          =    -244.7118416879422398 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:51:22 2019
Module time:
	user time   =      11.11 seconds =       0.19 minutes
	system time =       0.36 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2496.88 seconds =      41.61 minutes
	system time =      26.25 seconds =       0.44 minutes
	total time  =        867 seconds =      14.45 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71001293103240)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:51:22 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.276628200898     4.888883076340     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29443  B =      0.00501  C =      0.00493 [cm^-1]
  Rotational constants: A =   8826.78910  B =    150.21067  C =    147.84004 [MHz]
  Nuclear repulsion =  304.636298958077418

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7728701045E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.40978384886603   -2.88410e+02   2.60006e-01 
   @DF-RHF iter   1:  -428.29017632679358   -1.39880e+02   2.54164e-01 
   @DF-RHF iter   2:  -412.47579273334838    1.58144e+01   2.09371e-01 DIIS
   @DF-RHF iter   3:  -493.24907277242647   -8.07733e+01   1.38703e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -466.89717116699507    2.63519e+01   1.08403e-01 DIIS
   @DF-RHF iter   5:  -517.67327079837594   -5.07761e+01   7.48507e-02 DIIS
   @DF-RHF iter   6:  -539.18686303292338   -2.15136e+01   2.50635e-02 DIIS
   @DF-RHF iter   7:  -540.12392966710490   -9.37067e-01   9.02482e-03 DIIS
   @DF-RHF iter   8:  -540.23485129428741   -1.10922e-01   1.88671e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.24462428753179   -9.77299e-03   3.97841e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.24463022185284   -5.93432e-06   5.33821e-08 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.24463022186603   -1.31877e-11   2.27597e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.678806     2Ap   -15.663984     3Ap   -15.642253  
       4Ap   -11.472087     5Ap   -11.354443     6Ap    -7.574994  
       7Ap    -5.424502     8Ap    -5.423012     1App   -5.422579  
       9Ap    -2.118207    10Ap    -2.117780     2App   -2.117325  
       3App   -2.115824    11Ap    -2.115798    12Ap    -1.399240  
      13Ap    -1.268324    14Ap    -1.238656    15Ap    -1.030256  
      16Ap    -0.915512    17Ap    -0.852174    18Ap    -0.807099  
      19Ap    -0.739770    20Ap    -0.727330    21Ap    -0.717525  
       4App   -0.716213    22Ap    -0.687734    23Ap    -0.633842  
       5App   -0.633809     6App   -0.492307     7App   -0.472326  
      24Ap    -0.248632    25Ap    -0.239960     8App   -0.238389  

    Virtual:                                                              

      26Ap     0.099812    27Ap     0.123968     9App    0.131189  
      28Ap     0.160049    29Ap     0.186519    10App    0.206627  
      30Ap     0.207426    31Ap     0.227836    32Ap     0.256798  
      33Ap     0.316740    34Ap     0.344274    35Ap     0.440887  
      36Ap     0.447745    37Ap     0.490418    11App    0.566255  
      38Ap     0.575143    39Ap     0.608503    40Ap     0.635237  
      12App    0.651963    41Ap     0.667320    42Ap     0.687333  
      13App    0.691904    43Ap     0.699051    44Ap     0.710759  
      45Ap     0.731844    14App    0.750911    46Ap     0.751037  
      15App    0.756050    47Ap     0.756241    48Ap     0.794321  
      49Ap     0.803822    16App    0.815372    50Ap     0.837084  
      51Ap     0.845686    52Ap     0.882281    53Ap     0.914784  
      54Ap     0.946779    17App    0.947176    18App    0.975753  
      55Ap     1.010317    56Ap     1.041195    19App    1.043162  
      57Ap     1.087130    58Ap     1.175227    59Ap     1.245321  
      60Ap     1.284330    20App    1.318670    61Ap     1.320200  
      21App    1.419499    62Ap     1.428867    22App    1.450069  
      23App    1.511071    63Ap     1.525021    24App    1.526478  
      64Ap     1.567019    65Ap     1.617473    25App    1.708075  
      26App    1.771324    66Ap     1.874259    67Ap     1.938030  
      27App    1.956151    68Ap     1.985321    28App    2.012470  
      69Ap     2.048061    29App    2.081959    70Ap     2.083188  
      71Ap     2.090509    72Ap     2.133953    73Ap     2.156646  
      30App    2.169043    74Ap     2.209154    75Ap     2.237279  
      76Ap     2.280948    77Ap     2.395730    78Ap     2.433761  
      31App    2.520607    79Ap     2.559194    80Ap     2.578125  
      81Ap     2.616032    82Ap     2.678750    32App    2.722315  
      83Ap     2.772111    33App    2.790669    34App    2.819865  
      35App    2.892605    84Ap     2.900212    36App    3.047399  
      37App    3.103429    85Ap     3.171241    38App    3.216346  
      86Ap     3.241457    87Ap     3.286577    88Ap     3.323572  
      89Ap     3.393778    90Ap     3.506028    91Ap     3.524565  
      92Ap     3.542150    93Ap     3.943440    94Ap     4.006378  
      39App   19.291243    95Ap    19.320913    96Ap    19.439655  
      97Ap    56.589353  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24463022186603

   => Energetics <=

    Nuclear Repulsion Energy =            304.6362989580774183
    One-Electron Energy =               -1453.1604716589572490
    Two-Electron Energy =                 608.2795424790136849
    Total Energy =                       -540.2446302218660321


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.276628200898     4.888883076340     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29443  B =      0.00501  C =      0.00493 [cm^-1]
  Rotational constants: A =   8826.78910  B =    150.21067  C =    147.84004 [MHz]
  Nuclear repulsion =  304.636298958077418

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3561185655E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.38357473665985   -5.40384e+02   1.34400e-02 
   @DF-RHF iter   1:  -540.53382822300159   -1.50253e-01   4.45473e-04 
   @DF-RHF iter   2:  -540.53543079727797   -1.60257e-03   8.87249e-05 DIIS
   @DF-RHF iter   3:  -540.53557178870039   -1.40991e-04   3.66617e-05 DIIS
   @DF-RHF iter   4:  -540.53559225478239   -2.04661e-05   1.03372e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.53559617360065   -3.91882e-06   1.01625e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.53559617360270   -2.04636e-12   1.14994e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.675540     2Ap   -15.660580     3Ap   -15.639395  
       4Ap   -11.467328     5Ap   -11.345602     6Ap    -7.593524  
       7Ap    -5.442154     8Ap    -5.441598     1App   -5.441393  
       9Ap    -2.136206    10Ap    -2.136012     2App   -2.135764  
       3App   -2.135119    11Ap    -2.135106    12Ap    -1.409322  
      13Ap    -1.279454    14Ap    -1.250830    15Ap    -1.036719  
      16Ap    -0.919775    17Ap    -0.849810    18Ap    -0.805412  
      19Ap    -0.743034    20Ap    -0.733459    21Ap    -0.720177  
       4App   -0.714232    22Ap    -0.684059     5App   -0.631807  
      23Ap    -0.631551     6App   -0.491296     7App   -0.471115  
      24Ap    -0.263704    25Ap    -0.254834     8App   -0.253221  

    Virtual:                                                              

      26Ap     0.018326    27Ap     0.041801    28Ap     0.061997  
      29Ap     0.082755     9App    0.087191    30Ap     0.088650  
      31Ap     0.103120    10App    0.105767    11App    0.109957  
      32Ap     0.112095    33Ap     0.123679    12App    0.142925  
      34Ap     0.156424    35Ap     0.160656    36Ap     0.174775  
      13App    0.177379    37Ap     0.186904    14App    0.201232  
      38Ap     0.207711    15App    0.214931    39Ap     0.220487  
      40Ap     0.227433    16App    0.234402    41Ap     0.235725  
      42Ap     0.243029    43Ap     0.257504    17App    0.263809  
      44Ap     0.268273    45Ap     0.270653    18App    0.274783  
      46Ap     0.284359    47Ap     0.294807    19App    0.298867  
      48Ap     0.309578    49Ap     0.323687    50Ap     0.326000  
      20App    0.327293    51Ap     0.332208    21App    0.346019  
      52Ap     0.350202    22App    0.354405    53Ap     0.362433  
      54Ap     0.371300    55Ap     0.377535    23App    0.383097  
      56Ap     0.388113    24App    0.406817    57Ap     0.410595  
      58Ap     0.421874    59Ap     0.428311    25App    0.430101  
      60Ap     0.432255    26App    0.440423    61Ap     0.450425  
      62Ap     0.457913    27App    0.467537    63Ap     0.477283  
      64Ap     0.483676    28App    0.487443    65Ap     0.495798  
      66Ap     0.505980    67Ap     0.512203    68Ap     0.528389  
      69Ap     0.530798    29App    0.540663    30App    0.553253  
      70Ap     0.556489    71Ap     0.562488    72Ap     0.569680  
      73Ap     0.579948    31App    0.598215    74Ap     0.599611  
      32App    0.603765    33App    0.607994    75Ap     0.617580  
      76Ap     0.624807    77Ap     0.644328    34App    0.646541  
      78Ap     0.657012    79Ap     0.662344    35App    0.671075  
      80Ap     0.693648    81Ap     0.698983    36App    0.713305  
      82Ap     0.721994    83Ap     0.743848    37App    0.754474  
      84Ap     0.757469    38App    0.772355    85Ap     0.798275  
      86Ap     0.827409    87Ap     0.832848    39App    0.848539  
      88Ap     0.854528    89Ap     0.872090    40App    0.882949  
      90Ap     0.895209    91Ap     0.904165    41App    0.904505  
      92Ap     0.924526    93Ap     0.955961    94Ap     0.990319  
      95Ap     1.013022    96Ap     1.027673    42App    1.037778  
      97Ap     1.051457    98Ap     1.065607    43App    1.077075  
      99Ap     1.102309    44App    1.107609   100Ap     1.115296  
     101Ap     1.131082   102Ap     1.155237   103Ap     1.164900  
      45App    1.168224   104Ap     1.178851    46App    1.184425  
      47App    1.202186   105Ap     1.207370    48App    1.216009  
     106Ap     1.220252   107Ap     1.247118    49App    1.259093  
      50App    1.261488   108Ap     1.264107   109Ap     1.272380  
     110Ap     1.279939    51App    1.291168   111Ap     1.308360  
      52App    1.314865   112Ap     1.316135    53App    1.336701  
      54App    1.355267   113Ap     1.361696   114Ap     1.381261  
      55App    1.407521   115Ap     1.415947   116Ap     1.423039  
     117Ap     1.468854    56App    1.483464   118Ap     1.494290  
     119Ap     1.507008   120Ap     1.541320   121Ap     1.570361  
     122Ap     1.575934    57App    1.576463   123Ap     1.608676  
     124Ap     1.628283   125Ap     1.642121    58App    1.659646  
      59App    1.675769   126Ap     1.685166   127Ap     1.713007  
     128Ap     1.733285   129Ap     1.741427    60App    1.745034  
     130Ap     1.779893    61App    1.804772    62App    1.830618  
     131Ap     1.833778   132Ap     1.864770    63App    1.904433  
     133Ap     1.916461    64App    1.931209   134Ap     1.965627  
      65App    1.978603   135Ap     1.994483    66App    2.020696  
     136Ap     2.035596   137Ap     2.053270   138Ap     2.096690  
      67App    2.100862   139Ap     2.114726   140Ap     2.134630  
     141Ap     2.163852   142Ap     2.184515   143Ap     2.249451  
      68App    2.277882   144Ap     2.365697   145Ap     2.447852  
     146Ap     2.505455   147Ap     2.560725   148Ap     2.580077  
     149Ap     2.644605    69App    2.693321    70App    2.736358  
     150Ap     2.737408    71App    2.800328   151Ap     2.913778  
     152Ap     2.934277    72App    2.983143   153Ap     2.996613  
     154Ap     3.008537   155Ap     3.023261   156Ap     3.057713  
     157Ap     3.084234    73App    3.087577    74App    3.124693  
     158Ap     3.151889   159Ap     3.172426    75App    3.193019  
     160Ap     3.221805    76App    3.239234    77App    3.264599  
     161Ap     3.281843    78App    3.308783   162Ap     3.325191  
     163Ap     3.371400   164Ap     3.386818    79App    3.405129  
     165Ap     3.412772    80App    3.423149    81App    3.433430  
     166Ap     3.450797    82App    3.457146   167Ap     3.470234  
      83App    3.487374   168Ap     3.490187   169Ap     3.529875  
     170Ap     3.545629    84App    3.580542   171Ap     3.582529  
      85App    3.621220   172Ap     3.622349    86App    3.623205  
     173Ap     3.637037    87App    3.642770   174Ap     3.652214  
      88App    3.654022   175Ap     3.657477   176Ap     3.696404  
     177Ap     3.717681    89App    3.724360    90App    3.742069  
     178Ap     3.750619    91App    3.759378   179Ap     3.782807  
     180Ap     3.790876   181Ap     3.832944    92App    3.843110  
     182Ap     3.883369   183Ap     3.921625    93App    3.944019  
     184Ap     3.981630    94App    4.034180   185Ap     4.050973  
     186Ap     4.066591    95App    4.068006    96App    4.130369  
     187Ap     4.167101   188Ap     4.172626    97App    4.183914  
     189Ap     4.215132    98App    4.244363    99App    4.284022  
     190Ap     4.287343   191Ap     4.327483   192Ap     4.332442  
     100App    4.333369   101App    4.352742   193Ap     4.373684  
     102App    4.386039   103App    4.406403   194Ap     4.425573  
     195Ap     4.451237   104App    4.474377   196Ap     4.497374  
     105App    4.502083   197Ap     4.546051   106App    4.552789  
     198Ap     4.554250   199Ap     4.584374   200Ap     4.631611  
     201Ap     4.660452   202Ap     4.686863   203Ap     4.698507  
     204Ap     4.725356   205Ap     4.744526   107App    4.770096  
     206Ap     4.856885   207Ap     4.939742   208Ap     4.994983  
     209Ap     5.026241   210Ap     5.054069   211Ap     5.068286  
     212Ap     5.100700   108App    5.105092   109App    5.117662  
     110App    5.131843   213Ap     5.132184   111App    5.158412  
     214Ap     5.204318   112App    5.224264   215Ap     5.240875  
     113App    5.268399   114App    5.312878   216Ap     5.364142  
     115App    5.375283   217Ap     5.397834   218Ap     5.474586  
     219Ap     5.500193   116App    5.518542   117App    5.523268  
     220Ap     5.567829   221Ap     5.614158   118App    5.635516  
     119App    5.666805   222Ap     5.675080   223Ap     5.696132  
     120App    5.725293   224Ap     5.743486   225Ap     5.791699  
     121App    5.874022   226Ap     5.894408   122App    5.922444  
     227Ap     5.943939   123App    5.959415   228Ap     5.995016  
     124App    5.995425   229Ap     6.077566   230Ap     6.119241  
     125App    6.149542   231Ap     6.162978   126App    6.211300  
     232Ap     6.226824   233Ap     6.273541   234Ap     6.311633  
     235Ap     6.454244   236Ap     6.568039   237Ap     6.735089  
     238Ap     6.865780   239Ap     6.953064   240Ap     7.111422  
     241Ap     7.200184   242Ap     7.279174   243Ap     7.319559  
     244Ap     7.450149   245Ap    24.546970   246Ap    24.830344  
     247Ap    34.151555   248Ap    34.222881   249Ap    34.679060  
     127App   35.371406   250Ap    35.384509   251Ap    35.530048  
     252Ap    43.806032   253Ap   118.871214  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53559617360270

   => Energetics <=

    Nuclear Repulsion Energy =            304.6362989580774183
    One-Electron Energy =               -1453.2855218174959191
    Two-Electron Energy =                 608.1136266858156887
    Total Energy =                       -540.5355961736026984



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -60.3119      Y:   230.9663      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    62.3155      Y:  -238.1005      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.0036      Y:    -7.1343      Z:     0.0000     Total:     7.4103

  Dipole Moment: [D]
     X:     5.0926      Y:   -18.1336      Z:     0.0000     Total:    18.8351


*** tstop() called on g1 at Wed Mar 13 12:51:55 2019
Module time:
	user time   =     103.80 seconds =       1.73 minutes
	system time =       1.07 seconds =       0.02 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    2600.68 seconds =      43.34 minutes
	system time =      27.32 seconds =       0.46 minutes
	total time  =        900 seconds =      15.00 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:51:55 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5355961736026984 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4551868416253951 [Eh]
	 Opposite-Spin Energy      =      -1.1924829451882848 [Eh]
	 Correlation Energy        =      -1.6476697868136800 [Eh]
	 Total Energy              =    -542.1832659604164064 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1517289472084650 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4309795342259417 [Eh]
	 SCS Correlation Energy    =      -1.5827084814344068 [Eh]
	 SCS Total Energy          =    -542.1183046550371500 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:52:00 2019
Module time:
	user time   =      14.40 seconds =       0.24 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2615.08 seconds =      43.58 minutes
	system time =      27.79 seconds =       0.46 minutes
	total time  =        905 seconds =      15.08 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18326596041641)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047761601427        0.000000000000        0.000000000000
        2     -542.183265960416      -85.030272557157      -85.030272557157

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 2.7   -85.030273
Molecule: Setting geometry variable R to 2.800000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:52:00 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.327962837968     4.974701227315     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29349  B =      0.00483  C =      0.00476 [cm^-1]
  Rotational constants: A =   8798.53621  B =    144.86280  C =    142.64932 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7739077444E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96285477194457   -3.09629e+01   2.50647e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -168.79373925067358   -1.37831e+02   2.75245e-01 
   @DF-RHF iter   2:  -290.13623665854686   -1.21342e+02   1.55165e-01 DIIS
   @DF-RHF iter   3:  -295.26329803622173   -5.12706e+00   3.13676e-02 DIIS
   @DF-RHF iter   4:  -296.68598690457907   -1.42269e+00   7.35342e-03 DIIS
   @DF-RHF iter   5:  -296.72436660543019   -3.83797e-02   1.32954e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72652602416071   -2.15942e-03   1.53007e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72652703824565   -1.01408e-06   1.49661e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72652703824679   -1.13687e-12   6.94113e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.437143     2Ap    -5.285660     3Ap    -5.285477  
       1App   -5.285409     4Ap    -1.979197     5Ap    -1.979154  
       2App   -1.979092     3App   -1.978893     6Ap    -1.978887  
       7Ap    -0.583893     4App   -0.105454     8Ap    -0.105301  
       9Ap    -0.104474  

    Virtual:                                                              

      10Ap     0.170061    11Ap     0.244660    12Ap     0.250766  
       5App    0.313135    13Ap     0.330739    14Ap     0.337572  
      15Ap     0.377243    16Ap     0.426559    17Ap     0.473941  
      18Ap     0.490750     6App    0.495133    19Ap     0.556188  
      20Ap     0.587927     7App    0.598211    21Ap     0.631557  
      22Ap     0.686009    23Ap     0.719191     8App    0.730364  
      24Ap     0.749040     9App    0.786655    25Ap     0.806554  
      10App    0.826700    26Ap     0.830870    27Ap     0.845358  
      28Ap     0.865526    29Ap     0.879316    11App    0.889621  
      30Ap     0.889621    12App    0.890121    31Ap     0.914723  
      13App    0.949568    32Ap     1.004238    33Ap     1.049176  
      34Ap     1.063184    35Ap     1.140629    36Ap     1.187201  
      37Ap     1.266421    38Ap     1.324247    39Ap     1.363687  
      14App    1.597653    40Ap     1.672387    41Ap     1.765289  
      42Ap     1.810765    43Ap     1.838474    44Ap     1.866255  
      45Ap     1.892297    46Ap     1.941717    15App    2.016374  
      47Ap     2.035424    48Ap     2.149156    16App    2.155509  
      49Ap     2.182124    17App    2.186741    18App    2.225535  
      19App    2.255396    50Ap     2.274330    20App    2.291011  
      51Ap     2.344882    52Ap     2.371340    21App    2.399052  
      53Ap     2.430686    54Ap     2.449551    22App    2.484194  
      55Ap     2.489530    56Ap     2.512039    23App    2.555384  
      57Ap     2.667054    58Ap     2.733562    59Ap     2.756663  
      24App    2.789032    60Ap     2.814104    61Ap     2.931895  
      25App    2.936623    26App    2.961993    62Ap     3.057477  
      63Ap     3.069316    64Ap     3.150201    27App    3.194920  
      65Ap     3.231325    66Ap     3.290659    67Ap     3.310761  
      68Ap     3.356955    69Ap     3.437109    28App    3.518567  
      70Ap     3.522191    71Ap     3.589126    72Ap     3.665216  
      73Ap     3.959506    29App    4.024939    30App    4.047709  
      31App    4.090967    32App    4.132677    33App    4.184043  
      34App    4.218315    35App    4.304906    74Ap     4.355219  
      75Ap     4.400181    36App    4.449107    37App    4.467997  
      76Ap     4.468054    77Ap     4.526902    78Ap     4.693170  
      79Ap     4.862667    80Ap     4.957075    81Ap     5.074346  
      82Ap     5.126270    38App    5.244329    83Ap     5.272391  
      84Ap     5.500946    85Ap     5.903538    86Ap     6.287911  
      87Ap     6.308726    88Ap     6.414843    89Ap     6.424769  
      39App   19.427461    90Ap    19.453778    91Ap    19.533125  
      92Ap    19.578381    93Ap    19.739307    94Ap    26.754737  
      95Ap    26.921141    96Ap    27.027034    97Ap    56.719132  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72652703824679

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2769842191254384
    Two-Electron Energy =                 228.5504571808786523
    Total Energy =                       -296.7265270382467861


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.327962837968     4.974701227315     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29349  B =      0.00483  C =      0.00476 [cm^-1]
  Rotational constants: A =   8798.53621  B =    144.86280  C =    142.64932 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3691469308E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73100921536673   -2.96731e+02   1.19837e-03 
   @DF-RHF iter   1:  -296.74241061601151   -1.14014e-02   1.58824e-04 
   @DF-RHF iter   2:  -296.74343998436467   -1.02937e-03   4.96768e-05 DIIS
   @DF-RHF iter   3:  -296.74357968987670   -1.39706e-04   1.30618e-05 DIIS
   @DF-RHF iter   4:  -296.74358384086548   -4.15099e-06   4.42658e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74358450863747   -6.67772e-07   2.95899e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74358450863770   -2.27374e-13   2.45166e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464615     2Ap    -5.312800     1App   -5.312799  
       3Ap    -5.312797     4Ap    -2.006700     2App   -2.006699  
       5Ap    -2.006698     6Ap    -2.006693     3App   -2.006693  
       7Ap    -0.607689     4App   -0.126089     8Ap    -0.126071  
       9Ap    -0.126043  

    Virtual:                                                              

      10Ap     0.114073    11Ap     0.162858    12Ap     0.169374  
      13Ap     0.182690     5App    0.183095    14Ap     0.186912  
       6App    0.205687    15Ap     0.224478    16Ap     0.229132  
      17Ap     0.232931    18Ap     0.250180     7App    0.264960  
       8App    0.289264    19Ap     0.289906    20Ap     0.298746  
      21Ap     0.306500    22Ap     0.318326    23Ap     0.328860  
       9App    0.329094    10App    0.339440    24Ap     0.349407  
      25Ap     0.351447    11App    0.356707    26Ap     0.362586  
      27Ap     0.373218    12App    0.386545    28Ap     0.389699  
      13App    0.395235    29Ap     0.395620    30Ap     0.426240  
      31Ap     0.428059    14App    0.430934    32Ap     0.435056  
      33Ap     0.455651    34Ap     0.457676    15App    0.463414  
      35Ap     0.471357    16App    0.480325    36Ap     0.480651  
      17App    0.485657    37Ap     0.508560    18App    0.513448  
      38Ap     0.526732    39Ap     0.535136    40Ap     0.544014  
      19App    0.547741    20App    0.554806    41Ap     0.559136  
      42Ap     0.565238    43Ap     0.576113    21App    0.580423  
      44Ap     0.585255    45Ap     0.601252    46Ap     0.602696  
      22App    0.619981    47Ap     0.624656    48Ap     0.634003  
      23App    0.640475    49Ap     0.651443    50Ap     0.656878  
      51Ap     0.677107    24App    0.693811    52Ap     0.697714  
      53Ap     0.700256    25App    0.712118    54Ap     0.714078  
      26App    0.720453    55Ap     0.732660    27App    0.742733  
      56Ap     0.743886    28App    0.767305    29App    0.778076  
      57Ap     0.784354    58Ap     0.788939    59Ap     0.792922  
      30App    0.802281    60Ap     0.806347    61Ap     0.811824  
      31App    0.830587    62Ap     0.834201    63Ap     0.849418  
      64Ap     0.868120    65Ap     0.885949    32App    0.890568  
      66Ap     0.903918    67Ap     0.913966    33App    0.927928  
      68Ap     0.928409    34App    0.939172    69Ap     0.944166  
      70Ap     0.990633    71Ap     1.023326    72Ap     1.034565  
      35App    1.038081    73Ap     1.043286    74Ap     1.073465  
      75Ap     1.110422    76Ap     1.115222    36App    1.131006  
      77Ap     1.139518    78Ap     1.199213    79Ap     1.245383  
      80Ap     1.259741    81Ap     1.319364    37App    1.336127  
      82Ap     1.364043    38App    1.382692    83Ap     1.387170  
      39App    1.387629    84Ap     1.390441    40App    1.395031  
      85Ap     1.414201    86Ap     1.416381    41App    1.423985  
      42App    1.431963    87Ap     1.445761    88Ap     1.448854  
      43App    1.459045    89Ap     1.470439    90Ap     1.497697  
      44App    1.501680    91Ap     1.513604    45App    1.518849  
      92Ap     1.538913    46App    1.540626    93Ap     1.545924  
      94Ap     1.568239    95Ap     1.595944    47App    1.604260  
      96Ap     1.606481    97Ap     1.613075    98Ap     1.627077  
      48App    1.628993    99Ap     1.665772    49App    1.668659  
     100Ap     1.672911    50App    1.690183   101Ap     1.698170  
     102Ap     1.704808    51App    1.707038   103Ap     1.719691  
      52App    1.724311   104Ap     1.739845   105Ap     1.751374  
      53App    1.757830   106Ap     1.777875   107Ap     1.807412  
      54App    1.820028   108Ap     1.828217   109Ap     1.844308  
     110Ap     1.866243   111Ap     1.881765   112Ap     1.892636  
      55App    1.912019   113Ap     1.930162    56App    1.951808  
     114Ap     1.961708   115Ap     1.972327    57App    2.031027  
     116Ap     2.037104    58App    2.038281   117Ap     2.055538  
      59App    2.062669   118Ap     2.074812   119Ap     2.104962  
     120Ap     2.147401   121Ap     2.161824    60App    2.173602  
     122Ap     2.215780   123Ap     2.255375    61App    2.264980  
      62App    2.286976   124Ap     2.298183   125Ap     2.406965  
     126Ap     2.422643    63App    2.474705   127Ap     2.502195  
      64App    2.506955   128Ap     2.523535   129Ap     2.578607  
     130Ap     2.622702   131Ap     2.632518    65App    2.698556  
     132Ap     2.734874    66App    2.767209   133Ap     2.813746  
     134Ap     2.877543   135Ap     2.967604   136Ap     3.003834  
     137Ap     3.157441   138Ap     3.209162   139Ap     3.218705  
     140Ap     3.332390   141Ap     3.381482   142Ap     3.580437  
     143Ap     3.625663    67App    3.706304    68App    3.749363  
     144Ap     3.749821    69App    3.751613   145Ap     3.758251  
     146Ap     3.766176    70App    3.771624    71App    3.786643  
     147Ap     3.791375    72App    3.843065   148Ap     3.848518  
     149Ap     3.912102    73App    3.933540    74App    3.957569  
      75App    3.975230   150Ap     3.976156    76App    4.006069  
      77App    4.017462   151Ap     4.047470    78App    4.104577  
      79App    4.105475   152Ap     4.131384   153Ap     4.143821  
     154Ap     4.167010   155Ap     4.230558    80App    4.261644  
     156Ap     4.280477   157Ap     4.290380   158Ap     4.304784  
     159Ap     4.328846    81App    4.342953    82App    4.414498  
     160Ap     4.435044    83App    4.444558   161Ap     4.476732  
      84App    4.485955   162Ap     4.491411   163Ap     4.543913  
      85App    4.579463   164Ap     4.585289   165Ap     4.632995  
      86App    4.671141    87App    4.688220   166Ap     4.692459  
     167Ap     4.712381    88App    4.722049   168Ap     4.724740  
      89App    4.750521   169Ap     4.783342    90App    4.784682  
     170Ap     4.800631    91App    4.807228   171Ap     4.820318  
     172Ap     4.843348    92App    4.878314   173Ap     4.885356  
     174Ap     4.899936    93App    4.901804    94App    4.917393  
     175Ap     4.939267    95App    4.942515    96App    4.952787  
     176Ap     4.970287    97App    4.972129   177Ap     4.981575  
     178Ap     4.989252    98App    5.004477    99App    5.015129  
     179Ap     5.040267   180Ap     5.069331   181Ap     5.086926  
     100App    5.098180   182Ap     5.124360   183Ap     5.144890  
     184Ap     5.159344   101App    5.164628   185Ap     5.178426  
     102App    5.213597   186Ap     5.254573   187Ap     5.281517  
     188Ap     5.304878   103App    5.310242   189Ap     5.343103  
     190Ap     5.364520   191Ap     5.403334   192Ap     5.472383  
     193Ap     5.509150   104App    5.514541   194Ap     5.535281  
     195Ap     5.592484   196Ap     5.640003   197Ap     5.677008  
     198Ap     5.725168   199Ap     5.823713   200Ap     5.883178  
     201Ap     5.911436   202Ap     5.958821   203Ap     5.995061  
     105App    6.000042   106App    6.120204   204Ap     6.151181  
     205Ap     6.235670   206Ap     6.260041   107App    6.276112  
     108App    6.359860   207Ap     6.393506   109App    6.436904  
     110App    6.501620   111App    6.530296   208Ap     6.540637  
     112App    6.569813   209Ap     6.614334   210Ap     6.665680  
     113App    6.671422   114App    6.816000   211Ap     6.824102  
     212Ap     6.830502   115App    6.849782   213Ap     6.974673  
     214Ap     7.026806   116App    7.095766   215Ap     7.145668  
     216Ap     7.183940   117App    7.271865   118App    7.357550  
     217Ap     7.376341   119App    7.377084   120App    7.424492  
     121App    7.482620   122App    7.488873   218Ap     7.497631  
     123App    7.578369   124App    7.627906   219Ap     7.658308  
     220Ap     7.737644   125App    7.781251   221Ap     7.894492  
     126App    7.924786   222Ap     7.961010   223Ap     7.993741  
     224Ap     8.105188   225Ap     8.154369   226Ap     8.232694  
     227Ap     8.373581   228Ap     8.435113   229Ap     8.754085  
     230Ap     8.806317   231Ap     8.888470   232Ap     8.929307  
     233Ap     9.005146   234Ap     9.504976   235Ap     9.521551  
     236Ap     9.581443   237Ap     9.623685   238Ap     9.870168  
     239Ap     9.893222   240Ap    11.507247   241Ap    11.724809  
     242Ap    15.001182   243Ap    15.051052   244Ap    15.417016  
     127App   35.499700   245Ap    35.511220   246Ap    35.635023  
     247Ap    43.905346   248Ap    67.427755   249Ap    67.588315  
     250Ap    94.760733   251Ap    94.834380   252Ap    95.314838  
     253Ap   118.992555  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358450863770

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6423963906818244
    Two-Electron Energy =                 227.8988118820441287
    Total Energy =                       -296.7435845086376958



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -62.7372      Y:   235.0206      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    65.2469      Y:  -244.4225      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.5098      Y:    -9.4019      Z:     0.0000     Total:     9.7311

  Dipole Moment: [D]
     X:     6.3793      Y:   -23.8973      Z:     0.0000     Total:    24.7341


*** tstop() called on g1 at Wed Mar 13 12:52:28 2019
Module time:
	user time   =      80.01 seconds =       1.33 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =    2695.52 seconds =      44.93 minutes
	system time =      28.29 seconds =       0.47 minutes
	total time  =        933 seconds =      15.55 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:52:28 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435845086376958 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2121554186793045 [Eh]
	 Opposite-Spin Energy      =      -0.3817155515065128 [Eh]
	 Correlation Energy        =      -0.5938709701858174 [Eh]
	 Total Energy              =    -297.3374554788235287 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707184728931015 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4580586618078153 [Eh]
	 SCS Correlation Energy    =      -0.5287771347009168 [Eh]
	 SCS Total Energy          =    -297.2723616433386269 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:52:31 2019
Module time:
	user time   =       9.78 seconds =       0.16 minutes
	system time =       0.31 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    2705.30 seconds =      45.09 minutes
	system time =      28.60 seconds =       0.48 minutes
	total time  =        936 seconds =      15.60 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33745547882353)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:52:31 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.327962837968     4.974701227315     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29349  B =      0.00483  C =      0.00476 [cm^-1]
  Rotational constants: A =   8798.53621  B =    144.86280  C =    142.64932 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7739077444E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09104770024058   -2.41091e+02   8.26659e-02 
   @DF-RHF iter   1:  -243.22969792810369   -2.13865e+00   1.03477e-02 
   @DF-RHF iter   2:  -243.36117094923810   -1.31473e-01   4.24478e-03 DIIS
   @DF-RHF iter   3:  -243.38507081756720   -2.38999e-02   1.01166e-03 DIIS
   @DF-RHF iter   4:  -243.38733896325996   -2.26815e-03   2.55702e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38751543439983   -1.76471e-04   8.18443e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38751543624534   -1.84551e-09   4.53489e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793855     2Ap   -15.792122     3Ap   -15.792058  
       4Ap   -11.601090     5Ap   -11.447495     6Ap    -1.525455  
       7Ap    -1.389836     8Ap    -1.375722     9Ap    -1.136075  
      10Ap    -1.037857    11Ap    -0.979944    12Ap    -0.940673  
      13Ap    -0.865167    14Ap    -0.861583     1App   -0.827962  
      15Ap    -0.801282     2App   -0.746787    16Ap    -0.727888  
       3App   -0.623837     4App   -0.594408  

    Virtual:                                                              

      17Ap    -0.028619     5App    0.006696    18Ap     0.010959  
      19Ap     0.022064    20Ap     0.049905    21Ap     0.065273  
      22Ap     0.103504    23Ap     0.112988     6App    0.116590  
      24Ap     0.119393     7App    0.143313    25Ap     0.164052  
      26Ap     0.179189    27Ap     0.221499    28Ap     0.265924  
      29Ap     0.319696    30Ap     0.331181    31Ap     0.370475  
       8App    0.470436    32Ap     0.496682    33Ap     0.521629  
       9App    0.533883    34Ap     0.546084    35Ap     0.564815  
      36Ap     0.577632    37Ap     0.696940    38Ap     0.702888  
      10App    0.723507    39Ap     0.729767    40Ap     0.742929  
      41Ap     0.776304    42Ap     0.799837    11App    0.817622  
      12App    0.838902    43Ap     0.873933    44Ap     0.882916  
      45Ap     0.891287    13App    0.926725    46Ap     0.927287  
      47Ap     0.936481    14App    0.954367    48Ap     0.958256  
      15App    0.959009    49Ap     0.977219    50Ap     1.050913  
      16App    1.061045    51Ap     1.085632    52Ap     1.105666  
      53Ap     1.118654    54Ap     1.195051    17App    1.219779  
      55Ap     1.231518    18App    1.289243    19App    1.301101  
      56Ap     1.302643    20App    1.378364    21App    1.398043  
      57Ap     1.406868    58Ap     1.437899    59Ap     1.515105  
      22App    1.618359    23App    1.666616    60Ap     1.747869  
      61Ap     1.791500    24App    1.849575    62Ap     1.883073  
      25App    1.891294    63Ap     1.930595    26App    1.940015  
      64Ap     1.965078    65Ap     1.977792    66Ap     2.009685  
      67Ap     2.015046    27App    2.066016    68Ap     2.093744  
      69Ap     2.107398    70Ap     2.165083    71Ap     2.271477  
      72Ap     2.330521    28App    2.423636    73Ap     2.426691  
      74Ap     2.434042    75Ap     2.503946    76Ap     2.562219  
      29App    2.595336    77Ap     2.643540    30App    2.653209  
      31App    2.686331    32App    2.778377    78Ap     2.801514  
      33App    2.927600    34App    2.972959    79Ap     3.068602  
      35App    3.115652    80Ap     3.138685    81Ap     3.164954  
      82Ap     3.182987    83Ap     3.264997    84Ap     3.362062  
      85Ap     3.386512    86Ap     3.421825    87Ap     3.812715  
      88Ap     3.872996    36App    7.707822    89Ap     7.719083  
      90Ap     7.765543    91Ap     9.181967    37App   10.137966  
      92Ap    10.138799    38App   10.138861    93Ap    10.143641  
      94Ap    10.220818    39App   53.923843    95Ap    53.971394  
      96Ap    54.186282    97Ap   128.435004  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38751543624534

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9389000101531337
    Two-Electron Energy =                 266.1083526895804425
    Total Energy =                       -243.3875154362453372


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.327962837968     4.974701227315     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29349  B =      0.00483  C =      0.00476 [cm^-1]
  Rotational constants: A =   8798.53621  B =    144.86280  C =    142.64932 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3691469308E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52184364366474   -2.43522e+02   1.33810e-02 
   @DF-RHF iter   1:  -243.66290893982313   -1.41065e-01   4.22721e-04 
   @DF-RHF iter   2:  -243.66384208415627   -9.33144e-04   7.48481e-05 DIIS
   @DF-RHF iter   3:  -243.66390547532018   -6.33912e-05   2.75672e-05 DIIS
   @DF-RHF iter   4:  -243.66391490880395   -9.43348e-06   7.06627e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391592191263   -1.01311e-06   1.53679e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391592191283   -1.98952e-13   9.25916e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789520     2Ap   -15.789433     3Ap   -15.787258  
       4Ap   -11.595730     5Ap   -11.440117     6Ap    -1.535208  
       7Ap    -1.400471     8Ap    -1.387148     9Ap    -1.142977  
      10Ap    -1.041998    11Ap    -0.976966    12Ap    -0.938349  
      13Ap    -0.861702    14Ap    -0.858977     1App   -0.826242  
      15Ap    -0.797597     2App   -0.745551    16Ap    -0.727189  
       3App   -0.622279     4App   -0.592864  

    Virtual:                                                              

      17Ap    -0.084161    18Ap    -0.058800    19Ap    -0.055481  
       5App   -0.045536    20Ap    -0.036638    21Ap    -0.028941  
      22Ap    -0.013181     6App   -0.009927    23Ap    -0.006369  
      24Ap     0.006978     7App    0.017978    25Ap     0.041273  
      26Ap     0.044577     8App    0.046067    27Ap     0.054469  
      28Ap     0.056383     9App    0.063668    10App    0.072876  
      29Ap     0.081587    11App    0.089921    30Ap     0.091820  
      31Ap     0.101100    32Ap     0.110537    12App    0.116348  
      33Ap     0.124075    13App    0.125514    34Ap     0.132062  
      35Ap     0.133630    36Ap     0.146313    14App    0.156496  
      37Ap     0.161497    15App    0.165398    38Ap     0.172329  
      39Ap     0.180425    16App    0.186612    40Ap     0.189143  
      41Ap     0.197299    42Ap     0.203659    17App    0.207854  
      43Ap     0.211343    44Ap     0.229743    45Ap     0.239912  
      18App    0.243915    19App    0.256291    46Ap     0.257548  
      47Ap     0.263674    48Ap     0.273172    49Ap     0.279161  
      20App    0.279210    50Ap     0.289474    51Ap     0.307443  
      21App    0.310754    52Ap     0.326171    53Ap     0.328496  
      22App    0.338014    54Ap     0.347531    23App    0.350095  
      55Ap     0.358500    56Ap     0.368336    57Ap     0.375948  
      24App    0.386861    58Ap     0.390326    59Ap     0.394673  
      25App    0.411441    60Ap     0.417447    61Ap     0.420844  
      62Ap     0.440528    63Ap     0.445382    26App    0.447734  
      64Ap     0.456057    65Ap     0.461857    66Ap     0.477068  
      27App    0.485747    67Ap     0.508365    28App    0.517784  
      68Ap     0.530294    69Ap     0.540445    29App    0.547521  
      70Ap     0.556639    30App    0.561725    71Ap     0.568017  
      31App    0.578331    72Ap     0.583884    32App    0.598136  
      73Ap     0.613436    33App    0.621786    74Ap     0.622360  
      34App    0.639098    75Ap     0.645757    76Ap     0.654292  
      35App    0.662707    77Ap     0.665332    78Ap     0.692641  
      79Ap     0.707363    80Ap     0.731698    81Ap     0.736569  
      82Ap     0.744196    36App    0.747696    37App    0.760480  
      83Ap     0.763837    84Ap     0.782222    85Ap     0.792929  
      38App    0.793866    86Ap     0.813837    87Ap     0.829952  
      88Ap     0.868961    89Ap     0.900685    90Ap     0.913622  
      39App    0.930944    91Ap     0.954982    40App    0.962266  
      92Ap     0.978471    93Ap     0.980090    41App    0.983854  
      94Ap     0.997722    95Ap     1.015345    96Ap     1.038531  
      97Ap     1.043137    42App    1.055228    98Ap     1.066068  
      43App    1.067251    44App    1.089446    45App    1.111813  
      99Ap     1.136123   100Ap     1.147523    46App    1.169347  
     101Ap     1.176589    47App    1.211068   102Ap     1.211685  
     103Ap     1.232391    48App    1.240969   104Ap     1.252396  
     105Ap     1.288229    49App    1.294279   106Ap     1.305438  
     107Ap     1.335018    50App    1.371358   108Ap     1.375064  
     109Ap     1.384941   110Ap     1.404149   111Ap     1.450610  
     112Ap     1.476734   113Ap     1.504956   114Ap     1.514579  
      51App    1.526655    52App    1.550594   115Ap     1.566952  
     116Ap     1.598711   117Ap     1.623126   118Ap     1.634755  
      53App    1.641132   119Ap     1.666939    54App    1.680137  
      55App    1.719760   120Ap     1.735899    56App    1.840788  
     121Ap     1.842039    57App    1.849972    58App    1.852717  
     122Ap     1.853049    59App    1.856164   123Ap     1.857739  
     124Ap     1.883999    60App    1.893545   125Ap     1.896355  
      61App    1.914526   126Ap     1.931874   127Ap     1.942067  
     128Ap     1.945017    62App    1.980406   129Ap     1.983265  
     130Ap     1.997405   131Ap     2.010674   132Ap     2.040022  
     133Ap     2.062048   134Ap     2.113760    63App    2.173940  
      64App    2.187062   135Ap     2.197256    65App    2.207251  
     136Ap     2.247284   137Ap     2.258989   138Ap     2.310670  
     139Ap     2.338918   140Ap     2.384997   141Ap     2.447957  
     142Ap     2.457034   143Ap     2.530678    66App    2.557050  
      67App    2.604384   144Ap     2.629447    68App    2.689465  
     145Ap     2.793019   146Ap     2.819225   147Ap     2.871721  
      69App    2.884347   148Ap     2.886989   149Ap     2.922957  
     150Ap     2.938459   151Ap     2.971872    70App    2.992376  
      71App    3.003368   152Ap     3.030758   153Ap     3.052460  
      72App    3.071513   154Ap     3.093413    73App    3.138829  
      74App    3.158489   155Ap     3.158989    75App    3.187119  
     156Ap     3.214145   157Ap     3.246260   158Ap     3.267182  
      76App    3.289279   159Ap     3.291321    77App    3.296844  
      78App    3.303766    79App    3.325818   160Ap     3.336038  
     161Ap     3.351835    80App    3.352351   162Ap     3.365890  
     163Ap     3.417470   164Ap     3.429461   165Ap     3.465752  
      81App    3.486889    82App    3.522825   166Ap     3.559953  
     167Ap     3.571275   168Ap     3.587076    83App    3.591635  
      84App    3.629333   169Ap     3.640081    85App    3.658292  
     170Ap     3.667415   171Ap     3.699675    86App    3.735435  
     172Ap     3.742687   173Ap     3.804635    87App    3.822981  
     174Ap     3.876516    88App    3.901831   175Ap     3.933221  
      89App    3.933896   176Ap     3.951930    90App    4.018179  
     177Ap     4.038682    91App    4.043247   178Ap     4.049008  
     179Ap     4.094706    92App    4.124664   180Ap     4.149485  
      93App    4.179614   181Ap     4.205770    94App    4.207529  
     182Ap     4.209666    95App    4.216471   183Ap     4.238236  
      96App    4.242150   184Ap     4.271047   185Ap     4.284063  
      97App    4.290199   186Ap     4.316821    98App    4.348948  
     187Ap     4.371608    99App    4.389728   188Ap     4.430491  
     189Ap     4.433870   100App    4.454574   190Ap     4.467229  
     191Ap     4.504661   192Ap     4.534612   193Ap     4.564053  
     194Ap     4.581001   195Ap     4.607884   196Ap     4.632101  
     101App    4.671656   197Ap     4.729419   198Ap     4.825956  
     199Ap     4.882411   200Ap     4.919302   201Ap     4.943920  
     202Ap     4.963285   102App    4.971287   103App    4.985163  
     203Ap     5.000262   104App    5.015318   105App    5.039854  
     204Ap     5.044274   106App    5.085690   205Ap     5.111468  
     107App    5.147485   108App    5.202232   206Ap     5.245204  
     109App    5.271386   207Ap     5.276013   208Ap     5.343805  
     209Ap     5.386409   110App    5.396831   111App    5.399264  
     210Ap     5.457493   211Ap     5.496609   112App    5.516284  
     212Ap     5.556565   113App    5.571521   213Ap     5.571809  
     114App    5.610568   214Ap     5.635791   215Ap     5.673305  
     115App    5.744220   216Ap     5.775506   116App    5.795859  
     217Ap     5.820465   117App    5.851640   118App    5.867177  
     218Ap     5.884450   219Ap     5.942079   220Ap     5.993948  
     119App    6.013085   221Ap     6.033725   120App    6.085174  
     222Ap     6.108862   223Ap     6.152427   224Ap     6.174133  
     225Ap     6.323736   226Ap     6.445051   227Ap     6.605239  
     228Ap     6.737233   229Ap     6.818072   230Ap     6.976167  
     231Ap     7.064593   232Ap     7.139042   233Ap     7.177830  
     234Ap     7.318639   121App   10.016240   235Ap    10.030432  
     122App   10.072604   236Ap    10.073096   123App   10.073423  
     237Ap    10.080138   124App   10.087514   238Ap    10.098938  
     239Ap    10.106454   240Ap    10.221631   125App   12.551709  
     241Ap    12.559447   126App   12.571099   242Ap    12.609928  
     243Ap    12.658458   244Ap    17.062238   245Ap    24.419468  
     246Ap    24.734577   247Ap    34.019876   248Ap    34.093907  
     249Ap    34.549025   127App   84.007115   250Ap    84.020587  
     251Ap    84.162557   252Ap    88.274960   253Ap   289.024388  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391592191283

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987467130872574
    Two-Electron Energy =                 266.3917989068470433
    Total Energy =                       -243.6639159219128601



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5626      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5626      Z:     0.0000     Total:     0.5627

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4300      Z:     0.0000     Total:     1.4303


*** tstop() called on g1 at Wed Mar 13 12:53:04 2019
Module time:
	user time   =      89.77 seconds =       1.50 minutes
	system time =       0.71 seconds =       0.01 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    2795.08 seconds =      46.58 minutes
	system time =      29.31 seconds =       0.49 minutes
	total time  =        969 seconds =      16.15 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:53:04 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639159219128317 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392947123719584 [Eh]
	 Opposite-Spin Energy      =      -0.8067913411086355 [Eh]
	 Correlation Energy        =      -1.0460860534805940 [Eh]
	 Total Energy              =    -244.7100019753934248 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797649041239861 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681496093303625 [Eh]
	 SCS Correlation Energy    =      -1.0479145134543486 [Eh]
	 SCS Total Energy          =    -244.7118304353671761 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:53:08 2019
Module time:
	user time   =      11.14 seconds =       0.19 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2806.22 seconds =      46.77 minutes
	system time =      29.66 seconds =       0.49 minutes
	total time  =        973 seconds =      16.22 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71000197539342)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:53:08 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.327962837968     4.974701227315     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29349  B =      0.00483  C =      0.00476 [cm^-1]
  Rotational constants: A =   8798.53621  B =    144.86280  C =    142.64932 [MHz]
  Nuclear repulsion =  302.351994547248808

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7739077444E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41162968360936   -2.88412e+02   2.57404e-01 
   @DF-RHF iter   1:  -427.95315942581544   -1.39542e+02   2.50263e-01 
   @DF-RHF iter   2:  -412.61769346425547    1.53355e+01   2.08403e-01 DIIS
   @DF-RHF iter   3:  -493.30815206289185   -8.06905e+01   1.37924e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -467.34139848276118    2.59668e+01   1.05102e-01 DIIS
   @DF-RHF iter   5:  -516.59295732286739   -4.92516e+01   7.88007e-02 DIIS
   @DF-RHF iter   6:  -534.66989204447259   -1.80769e+01   4.02199e-02 DIIS
   @DF-RHF iter   7:  -539.86047806931469   -5.19059e+00   1.53741e-02 DIIS
   @DF-RHF iter   8:  -540.22073249973016   -3.60254e-01   3.72628e-03 DIIS
   @DF-RHF iter   9:  -540.23577854370558   -1.50460e-02   1.89851e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.24255445191238   -6.77591e-03   2.13417e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.24255631467156   -1.86276e-06   1.17341e-08 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.24255631467236   -7.95808e-13   4.34574e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.681309     2Ap   -15.666872     3Ap   -15.646747  
       4Ap   -11.475224     5Ap   -11.356196     6Ap    -7.572062  
       7Ap    -5.421558     8Ap    -5.420055     1App   -5.419662  
       9Ap    -2.115236    10Ap    -2.114804     2App   -2.114393  
       3App   -2.112865    11Ap    -2.112844    12Ap    -1.402151  
      13Ap    -1.271060    14Ap    -1.242052    15Ap    -1.032425  
      16Ap    -0.918190    17Ap    -0.855176    18Ap    -0.809945  
      19Ap    -0.741794    20Ap    -0.728421     4App   -0.718495  
      21Ap    -0.717013    22Ap    -0.690523     5App   -0.636343  
      23Ap    -0.635646     6App   -0.494935     7App   -0.475716  
      24Ap    -0.244861    25Ap    -0.236791     8App   -0.235409  

    Virtual:                                                              

      26Ap     0.097875    27Ap     0.122182     9App    0.128377  
      28Ap     0.157706    29Ap     0.184244    10App    0.205002  
      30Ap     0.205473    31Ap     0.224372    32Ap     0.253109  
      33Ap     0.310490    34Ap     0.341283    35Ap     0.437735  
      36Ap     0.445329    37Ap     0.487971    11App    0.564497  
      38Ap     0.574896    39Ap     0.606251    40Ap     0.633186  
      12App    0.649734    41Ap     0.664867    42Ap     0.684700  
      13App    0.694523    43Ap     0.701289    44Ap     0.712568  
      45Ap     0.731804    46Ap     0.751695    14App    0.754711  
      47Ap     0.759059    15App    0.759082    48Ap     0.792651  
      49Ap     0.801512    16App    0.813718    50Ap     0.832489  
      51Ap     0.839115    52Ap     0.870370    53Ap     0.909812  
      54Ap     0.943109    17App    0.944458    18App    0.971709  
      55Ap     1.007323    56Ap     1.039070    19App    1.040338  
      57Ap     1.081888    58Ap     1.169859    59Ap     1.242512  
      60Ap     1.273267    20App    1.316733    61Ap     1.317268  
      21App    1.416632    62Ap     1.425373    22App    1.446097  
      23App    1.507701    63Ap     1.521702    24App    1.523326  
      64Ap     1.563722    65Ap     1.615361    25App    1.706461  
      26App    1.769151    66Ap     1.871068    67Ap     1.933481  
      27App    1.954173    68Ap     1.983158    28App    2.009676  
      69Ap     2.045626    29App    2.078424    70Ap     2.078750  
      71Ap     2.087878    72Ap     2.131178    73Ap     2.149195  
      30App    2.166941    74Ap     2.206188    75Ap     2.233511  
      76Ap     2.277863    77Ap     2.392882    78Ap     2.431661  
      31App    2.518723    79Ap     2.556292    80Ap     2.574471  
      81Ap     2.613748    82Ap     2.676063    32App    2.719338  
      83Ap     2.768833    33App    2.787283    34App    2.816659  
      35App    2.890007    84Ap     2.898266    36App    3.044654  
      37App    3.100214    85Ap     3.169142    38App    3.214289  
      86Ap     3.239272    87Ap     3.283828    88Ap     3.319717  
      89Ap     3.390280    90Ap     3.501990    91Ap     3.520754  
      92Ap     3.538996    93Ap     3.940087    94Ap     4.003188  
      39App   19.293576    95Ap    19.320519    96Ap    19.440684  
      97Ap    56.584389  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24255631467236

   => Energetics <=

    Nuclear Repulsion Energy =            302.3519945472488075
    One-Electron Energy =               -1448.5555607256223993
    Two-Electron Energy =                 605.9610098637012925
    Total Energy =                       -540.2425563146723562


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.327962837968     4.974701227315     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29349  B =      0.00483  C =      0.00476 [cm^-1]
  Rotational constants: A =   8798.53621  B =    144.86280  C =    142.64932 [MHz]
  Nuclear repulsion =  302.351994547248808

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3691469308E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.38150779473654   -5.40382e+02   1.34381e-02 
   @DF-RHF iter   1:  -540.53189081866822   -1.50383e-01   4.45891e-04 
   @DF-RHF iter   2:  -540.53351020846230   -1.61939e-03   8.88261e-05 DIIS
   @DF-RHF iter   3:  -540.53365349654405   -1.43288e-04   3.65983e-05 DIIS
   @DF-RHF iter   4:  -540.53367422357769   -2.07270e-05   1.03914e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.53367826106501   -4.03749e-06   1.09168e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.53367826106830   -3.29692e-12   1.19964e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.678047     2Ap   -15.663379     3Ap   -15.643809  
       4Ap   -11.470435     5Ap   -11.347391     6Ap    -7.591157  
       7Ap    -5.439806     8Ap    -5.439205     1App   -5.439015  
       9Ap    -2.133841    10Ap    -2.133634     2App   -2.133407  
       3App   -2.132712    11Ap    -2.132700    12Ap    -1.412207  
      13Ap    -1.282151    14Ap    -1.254196    15Ap    -1.038895  
      16Ap    -0.922443    17Ap    -0.852769    18Ap    -0.808181  
      19Ap    -0.741896    20Ap    -0.734414    21Ap    -0.723490  
       4App   -0.716522    22Ap    -0.686792     5App   -0.634349  
      23Ap    -0.633393     6App   -0.493939     7App   -0.474429  
      24Ap    -0.260371    25Ap    -0.252048     8App   -0.250632  

    Virtual:                                                              

      26Ap     0.016989    27Ap     0.040375    28Ap     0.060621  
      29Ap     0.082052     9App    0.087222    30Ap     0.087424  
      10App    0.104129    31Ap     0.104472    11App    0.108648  
      32Ap     0.111418    33Ap     0.122626    12App    0.141209  
      34Ap     0.154705    35Ap     0.159415    36Ap     0.173951  
      13App    0.175536    37Ap     0.185006    14App    0.199971  
      38Ap     0.205788    15App    0.213812    39Ap     0.218932  
      40Ap     0.225414    41Ap     0.233052    16App    0.234326  
      42Ap     0.242854    43Ap     0.255898    17App    0.262347  
      44Ap     0.265984    45Ap     0.269016    18App    0.272839  
      46Ap     0.284173    47Ap     0.293072    19App    0.296437  
      48Ap     0.307872    49Ap     0.321351    50Ap     0.324535  
      20App    0.324988    51Ap     0.330435    21App    0.344430  
      52Ap     0.348336    22App    0.352113    53Ap     0.359891  
      54Ap     0.369619    55Ap     0.375657    23App    0.381138  
      56Ap     0.385074    24App    0.404875    57Ap     0.409657  
      58Ap     0.420499    59Ap     0.426197    25App    0.428900  
      60Ap     0.431840    26App    0.438110    61Ap     0.448723  
      62Ap     0.455616    27App    0.467266    63Ap     0.475123  
      64Ap     0.482431    28App    0.488061    65Ap     0.495791  
      66Ap     0.504349    67Ap     0.510252    68Ap     0.526403  
      69Ap     0.529407    29App    0.537880    30App    0.551043  
      70Ap     0.554498    71Ap     0.559614    72Ap     0.568107  
      73Ap     0.577364    74Ap     0.597653    31App    0.599505  
      32App    0.601492    33App    0.605321    75Ap     0.620168  
      76Ap     0.623329    77Ap     0.643392    34App    0.644060  
      78Ap     0.653055    79Ap     0.657285    35App    0.668617  
      80Ap     0.689913    81Ap     0.693020    36App    0.708791  
      82Ap     0.720311    83Ap     0.737946    37App    0.751641  
      84Ap     0.755349    38App    0.766262    85Ap     0.795386  
      86Ap     0.824474    87Ap     0.830021    39App    0.846061  
      88Ap     0.852192    89Ap     0.869904    40App    0.880172  
      90Ap     0.892172    91Ap     0.900904    41App    0.901168  
      92Ap     0.921336    93Ap     0.952946    94Ap     0.987769  
      95Ap     1.009630    96Ap     1.024815    42App    1.035523  
      97Ap     1.037655    98Ap     1.063531    43App    1.074765  
      99Ap     1.099015    44App    1.104960   100Ap     1.107221  
     101Ap     1.127928   102Ap     1.152553   103Ap     1.162555  
      45App    1.166360   104Ap     1.176656    46App    1.182220  
      47App    1.199440   105Ap     1.202903    48App    1.214548  
     106Ap     1.237041   107Ap     1.248875    49App    1.261094  
      50App    1.263435   108Ap     1.265950   109Ap     1.271322  
     110Ap     1.278096    51App    1.290006   111Ap     1.307147  
      52App    1.309214   112Ap     1.315309    53App    1.334205  
      54App    1.352855   113Ap     1.360613   114Ap     1.378571  
      55App    1.403643   115Ap     1.410353   116Ap     1.419541  
     117Ap     1.461743    56App    1.481241   118Ap     1.488169  
     119Ap     1.504060   120Ap     1.533568   121Ap     1.565481  
     122Ap     1.570857    57App    1.578391   123Ap     1.605041  
     124Ap     1.624620   125Ap     1.638112    58App    1.656201  
      59App    1.672604   126Ap     1.682311   127Ap     1.709061  
     128Ap     1.730732   129Ap     1.738592    60App    1.742819  
     130Ap     1.777382    61App    1.801740   131Ap     1.826075  
      62App    1.827958   132Ap     1.838391    63App    1.906711  
     133Ap     1.917073    64App    1.929391   134Ap     1.962436  
      65App    1.975624   135Ap     1.989701    66App    2.016799  
     136Ap     2.031420   137Ap     2.045092   138Ap     2.091281  
      67App    2.097679   139Ap     2.111993   140Ap     2.129165  
     141Ap     2.157792   142Ap     2.175227   143Ap     2.243185  
      68App    2.275735   144Ap     2.362627   145Ap     2.443505  
     146Ap     2.502795   147Ap     2.555733   148Ap     2.576897  
     149Ap     2.641922    69App    2.688890    70App    2.732624  
     150Ap     2.734424    71App    2.797781   151Ap     2.910436  
     152Ap     2.929720    72App    2.981113   153Ap     2.990920  
     154Ap     3.005091   155Ap     3.020608   156Ap     3.049281  
     157Ap     3.081538    73App    3.085791    74App    3.121783  
     158Ap     3.148935   159Ap     3.168718    75App    3.189513  
     160Ap     3.214823    76App    3.237293    77App    3.262233  
     161Ap     3.278781    78App    3.305778   162Ap     3.322437  
     163Ap     3.368258   164Ap     3.383612    79App    3.401901  
     165Ap     3.409698    80App    3.419970    81App    3.430196  
     166Ap     3.447966    82App    3.454020   167Ap     3.469279  
      83App    3.483698   168Ap     3.487885   169Ap     3.527707  
     170Ap     3.542713    84App    3.578827   171Ap     3.579899  
      85App    3.623625   172Ap     3.624515    86App    3.625158  
     173Ap     3.637818    87App    3.645004    88App    3.649506  
     174Ap     3.652708   175Ap     3.658334   176Ap     3.692403  
     177Ap     3.714132    89App    3.718683    90App    3.739607  
     178Ap     3.743194    91App    3.757335   179Ap     3.773336  
     180Ap     3.780372   181Ap     3.820163    92App    3.840831  
     182Ap     3.868479   183Ap     3.918276    93App    3.941250  
     184Ap     3.979466    94App    4.031003   185Ap     4.046706  
     186Ap     4.063591    95App    4.064535    96App    4.127943  
     187Ap     4.162185   188Ap     4.168754    97App    4.179992  
     189Ap     4.211916    98App    4.241532    99App    4.281978  
     190Ap     4.284007   191Ap     4.324703   192Ap     4.329738  
     100App    4.330590   101App    4.349549   193Ap     4.369078  
     102App    4.382381   103App    4.403421   194Ap     4.419500  
     195Ap     4.446608   104App    4.470891   196Ap     4.491837  
     105App    4.499491   197Ap     4.543360   106App    4.550795  
     198Ap     4.551481   199Ap     4.580520   200Ap     4.628638  
     201Ap     4.657029   202Ap     4.683220   203Ap     4.695674  
     204Ap     4.722283   205Ap     4.741831   107App    4.768112  
     206Ap     4.849541   207Ap     4.937076   208Ap     4.983550  
     209Ap     5.018034   210Ap     5.039361   211Ap     5.063663  
     212Ap     5.094991   108App    5.101787   109App    5.114104  
     213Ap     5.126590   110App    5.129298   111App    5.155577  
     214Ap     5.192654   112App    5.220185   215Ap     5.236280  
     113App    5.265039   114App    5.310405   216Ap     5.361262  
     115App    5.373039   217Ap     5.394722   218Ap     5.470024  
     219Ap     5.496357   116App    5.515918   117App    5.519815  
     220Ap     5.565312   221Ap     5.611381   118App    5.632674  
     119App    5.664970   222Ap     5.671986   223Ap     5.692612  
     120App    5.722711   224Ap     5.740699   225Ap     5.788780  
     121App    5.871058   226Ap     5.891725   122App    5.919746  
     227Ap     5.940918   123App    5.956891   124App    5.992255  
     228Ap     5.992701   229Ap     6.074164   230Ap     6.115201  
     125App    6.145998   231Ap     6.159582   126App    6.208378  
     232Ap     6.223677   233Ap     6.270527   234Ap     6.307178  
     235Ap     6.450752   236Ap     6.564197   237Ap     6.730361  
     238Ap     6.862525   239Ap     6.949275   240Ap     7.107070  
     241Ap     7.195002   242Ap     7.272286   243Ap     7.313351  
     244Ap     7.446933   245Ap    24.543651   246Ap    24.828443  
     247Ap    34.147848   248Ap    34.218259   249Ap    34.675917  
     127App   35.373431   250Ap    35.384841   251Ap    35.508939  
     252Ap    43.779021   253Ap   118.866019  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53367826106830

   => Energetics <=

    Nuclear Repulsion Energy =            302.3519945472488075
    One-Electron Energy =               -1448.6680326618752588
    Two-Electron Energy =                 605.7823598535582050
    Total Energy =                       -540.5336782610683031



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -62.7372      Y:   235.0206      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    64.8408      Y:  -242.3595      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.1036      Y:    -7.3390      Z:     0.0000     Total:     7.6345

  Dipole Moment: [D]
     X:     5.3469      Y:   -18.6538      Z:     0.0000     Total:    19.4050


*** tstop() called on g1 at Wed Mar 13 12:53:41 2019
Module time:
	user time   =     103.93 seconds =       1.73 minutes
	system time =       1.03 seconds =       0.02 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    2910.16 seconds =      48.50 minutes
	system time =      30.69 seconds =       0.51 minutes
	total time  =       1006 seconds =      16.77 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:53:41 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5336782610683031 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4546669860498350 [Eh]
	 Opposite-Spin Energy      =      -1.1918172893455234 [Eh]
	 Correlation Energy        =      -1.6464842753953584 [Eh]
	 Total Energy              =    -542.1801625364636266 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1515556620166116 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4301807472146282 [Eh]
	 SCS Correlation Energy    =      -1.5817364092312398 [Eh]
	 SCS Total Energy          =    -542.1154146702995149 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:53:46 2019
Module time:
	user time   =      14.19 seconds =       0.24 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2924.35 seconds =      48.74 minutes
	system time =      31.13 seconds =       0.52 minutes
	total time  =       1011 seconds =      16.85 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18016253646363)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047457454217        0.000000000000        0.000000000000
        2     -542.180162536464      -83.273699808033      -83.273699808033

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 2.8   -83.273700
Molecule: Setting geometry variable R to 2.900000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:53:46 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.379297475038     5.060519378291     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29257  B =      0.00466  C =      0.00459 [cm^-1]
  Rotational constants: A =   8770.89895  B =    139.78432  C =    137.71542 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7748119521E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96678894714859   -3.09668e+01   2.51389e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -167.90828084978926   -1.36941e+02   2.74949e-01 
   @DF-RHF iter   2:  -290.13730869923580   -1.22229e+02   1.55276e-01 DIIS
   @DF-RHF iter   3:  -295.25431958982085   -5.11701e+00   3.18867e-02 DIIS
   @DF-RHF iter   4:  -296.68457641556597   -1.43026e+00   7.45722e-03 DIIS
   @DF-RHF iter   5:  -296.72423384625955   -3.96574e-02   1.36322e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72648343667726   -2.24959e-03   1.58775e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72648455959791   -1.12292e-06   1.64717e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72648455959950   -1.59162e-12   7.50993e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.437036     2Ap    -5.285555     3Ap    -5.285369  
       1App   -5.285304     4Ap    -1.979091     5Ap    -1.979046  
       2App   -1.978987     3App   -1.978785     6Ap    -1.978780  
       7Ap    -0.583806     4App   -0.105369     8Ap    -0.105228  
       9Ap    -0.104404  

    Virtual:                                                              

      10Ap     0.168862    11Ap     0.242573    12Ap     0.249278  
       5App    0.312152    13Ap     0.328919    14Ap     0.334665  
      15Ap     0.375492    16Ap     0.424233    17Ap     0.471963  
      18Ap     0.485916     6App    0.492965    19Ap     0.554959  
      20Ap     0.586133     7App    0.596983    21Ap     0.628515  
      22Ap     0.683159    23Ap     0.716515     8App    0.727896  
      24Ap     0.746441     9App    0.785647    25Ap     0.804494  
      10App    0.825537    26Ap     0.830820    27Ap     0.845164  
      28Ap     0.861800    29Ap     0.876549    11App    0.889715  
      30Ap     0.889717    12App    0.890188    31Ap     0.910892  
      13App    0.947179    32Ap     0.997253    33Ap     1.041157  
      34Ap     1.057222    35Ap     1.134737    36Ap     1.184940  
      37Ap     1.255880    38Ap     1.322118    39Ap     1.361751  
      14App    1.596681    40Ap     1.670784    41Ap     1.762730  
      42Ap     1.808149    43Ap     1.836401    44Ap     1.861839  
      45Ap     1.888190    46Ap     1.939077    15App    2.015320  
      47Ap     2.033004    48Ap     2.147592    16App    2.153350  
      49Ap     2.179558    17App    2.182668    18App    2.224374  
      19App    2.254453    50Ap     2.272456    20App    2.289408  
      51Ap     2.341023    52Ap     2.368056    21App    2.396146  
      53Ap     2.428617    54Ap     2.447362    22App    2.482429  
      55Ap     2.485685    56Ap     2.510016    23App    2.552545  
      57Ap     2.665121    58Ap     2.730798    59Ap     2.754112  
      24App    2.786568    60Ap     2.811743    61Ap     2.929695  
      25App    2.934571    26App    2.959225    62Ap     3.054536  
      63Ap     3.064692    64Ap     3.147448    27App    3.193537  
      65Ap     3.228268    66Ap     3.286582    67Ap     3.308103  
      68Ap     3.351587    69Ap     3.435333    28App    3.517510  
      70Ap     3.519664    71Ap     3.587070    72Ap     3.663166  
      73Ap     3.957978    29App    4.022243    30App    4.044931  
      31App    4.088427    32App    4.130513    33App    4.181806  
      34App    4.214679    35App    4.302690    74Ap     4.351807  
      75Ap     4.394368    36App    4.446455    76Ap     4.465319  
      37App    4.465647    77Ap     4.524332    78Ap     4.690804  
      79Ap     4.859403    80Ap     4.954639    81Ap     5.072443  
      82Ap     5.123590    38App    5.243313    83Ap     5.271299  
      84Ap     5.498563    85Ap     5.901584    86Ap     6.285365  
      87Ap     6.305642    88Ap     6.411498    89Ap     6.422242  
      39App   19.427113    90Ap    19.450907    91Ap    19.529501  
      92Ap    19.575732    93Ap    19.738228    94Ap    26.752344  
      95Ap    26.917533    96Ap    27.022802    97Ap    56.711399  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72648455959950

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2794472434009094
    Two-Electron Energy =                 228.5529626838014110
    Total Energy =                       -296.7264845595994984


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.379297475038     5.060519378291     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29257  B =      0.00466  C =      0.00459 [cm^-1]
  Rotational constants: A =   8770.89895  B =    139.78432  C =    137.71542 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3820854004E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73097604278564   -2.96731e+02   1.20192e-03 
   @DF-RHF iter   1:  -296.74241264348586   -1.14366e-02   1.59103e-04 
   @DF-RHF iter   2:  -296.74344444172641   -1.03180e-03   4.97038e-05 DIIS
   @DF-RHF iter   3:  -296.74358440874181   -1.39967e-04   1.28635e-05 DIIS
   @DF-RHF iter   4:  -296.74358848698267   -4.07824e-06   4.40989e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74358914169204   -6.54709e-07   2.88837e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74358914169250   -4.54747e-13   2.36679e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464626     2Ap    -5.312812     1App   -5.312810  
       3Ap    -5.312809     4Ap    -2.006712     2App   -2.006710  
       5Ap    -2.006710     6Ap    -2.006705     3App   -2.006705  
       7Ap    -0.607698     4App   -0.126098     8Ap    -0.126081  
       9Ap    -0.126052  

    Virtual:                                                              

      10Ap     0.113252    11Ap     0.161696    12Ap     0.168404  
       5App    0.183131    13Ap     0.183494    14Ap     0.186745  
       6App    0.204741    15Ap     0.223312    16Ap     0.227784  
      17Ap     0.231756    18Ap     0.248648     7App    0.263906  
       8App    0.287867    19Ap     0.289134    20Ap     0.297433  
      21Ap     0.305663    22Ap     0.316751    23Ap     0.327816  
       9App    0.328530    10App    0.338207    24Ap     0.347845  
      25Ap     0.349492    11App    0.355445    26Ap     0.361019  
      27Ap     0.371606    12App    0.385117    28Ap     0.388858  
      13App    0.393077    29Ap     0.396021    30Ap     0.424353  
      31Ap     0.425847    14App    0.429191    32Ap     0.433385  
      33Ap     0.454171    34Ap     0.456252    15App    0.461880  
      35Ap     0.468342    16App    0.478725    36Ap     0.478874  
      17App    0.483638    37Ap     0.507379    18App    0.511974  
      38Ap     0.523658    39Ap     0.533370    40Ap     0.543182  
      19App    0.546578    20App    0.552714    41Ap     0.558039  
      42Ap     0.563037    43Ap     0.574211    21App    0.578137  
      44Ap     0.584016    45Ap     0.598922    46Ap     0.601230  
      22App    0.619734    47Ap     0.623530    48Ap     0.633036  
      23App    0.639476    49Ap     0.649917    50Ap     0.653710  
      51Ap     0.678729    24App    0.691332    52Ap     0.696208  
      53Ap     0.698341    54Ap     0.709457    25App    0.710115  
      26App    0.720518    55Ap     0.732077    27App    0.740764  
      56Ap     0.742559    28App    0.762527    29App    0.775407  
      57Ap     0.778939    58Ap     0.785658    59Ap     0.788053  
      30App    0.799803    60Ap     0.804059    61Ap     0.809894  
      31App    0.826825    62Ap     0.831303    63Ap     0.845317  
      64Ap     0.866215    65Ap     0.881240    32App    0.886871  
      66Ap     0.901367    67Ap     0.910789    68Ap     0.923419  
      33App    0.925367    34App    0.936776    69Ap     0.942135  
      70Ap     0.987826    71Ap     1.020969    72Ap     1.030304  
      35App    1.032994    73Ap     1.038716    74Ap     1.070593  
      75Ap     1.107697    76Ap     1.112424    36App    1.129727  
      77Ap     1.135847    78Ap     1.191113    79Ap     1.242197  
      80Ap     1.253710    81Ap     1.317711    37App    1.334446  
      82Ap     1.362510    38App    1.382422    39App    1.387470  
      83Ap     1.387561    40App    1.393350    84Ap     1.395306  
      85Ap     1.412992    86Ap     1.422926    41App    1.423110  
      42App    1.428861    87Ap     1.439667    88Ap     1.447752  
      43App    1.457260    89Ap     1.472411    90Ap     1.494119  
      44App    1.500065    91Ap     1.511302    45App    1.515147  
      92Ap     1.537121    46App    1.538026    93Ap     1.539001  
      94Ap     1.565428    95Ap     1.593156    47App    1.602838  
      96Ap     1.603607    97Ap     1.610647    98Ap     1.624921  
      48App    1.627100    99Ap     1.662323    49App    1.666596  
     100Ap     1.669454    50App    1.688927   101Ap     1.696598  
     102Ap     1.704463    51App    1.704620   103Ap     1.717229  
      52App    1.722319   104Ap     1.737025   105Ap     1.748214  
      53App    1.755549   106Ap     1.771940   107Ap     1.803335  
      54App    1.817338   108Ap     1.824753   109Ap     1.840026  
     110Ap     1.862406   111Ap     1.877366   112Ap     1.887034  
      55App    1.909974   113Ap     1.926804    56App    1.949807  
     114Ap     1.957017   115Ap     1.962150    57App    2.030723  
     116Ap     2.034590    58App    2.036552   117Ap     2.049993  
      59App    2.057126   118Ap     2.072518   119Ap     2.098144  
     120Ap     2.145429   121Ap     2.148291    60App    2.171501  
     122Ap     2.213494   123Ap     2.253359    61App    2.261510  
      62App    2.284247   124Ap     2.285396   125Ap     2.402208  
     126Ap     2.419134    63App    2.472779   127Ap     2.497449  
      64App    2.503457   128Ap     2.518479   129Ap     2.575647  
     130Ap     2.619225   131Ap     2.625374    65App    2.695904  
     132Ap     2.724916    66App    2.765412   133Ap     2.810956  
     134Ap     2.874874   135Ap     2.963662   136Ap     3.001727  
     137Ap     3.154994   138Ap     3.206973   139Ap     3.214065  
     140Ap     3.329378   141Ap     3.378125   142Ap     3.576606  
     143Ap     3.622927    67App    3.705345    68App    3.749330  
     144Ap     3.749713    69App    3.751168   145Ap     3.757527  
     146Ap     3.764140    70App    3.769406    71App    3.785495  
     147Ap     3.789247   148Ap     3.828832    72App    3.841616  
     149Ap     3.910992    73App    3.929880    74App    3.955641  
      75App    3.972617   150Ap     3.974561    76App    4.004253  
      77App    4.013718   151Ap     4.045868    78App    4.103580  
      79App    4.104000   152Ap     4.129741   153Ap     4.138947  
     154Ap     4.163772   155Ap     4.227389    80App    4.260089  
     156Ap     4.278181   157Ap     4.285839   158Ap     4.303429  
     159Ap     4.327148    81App    4.340927    82App    4.412222  
     160Ap     4.432318    83App    4.443126   161Ap     4.474269  
      84App    4.483950   162Ap     4.489888   163Ap     4.542390  
      85App    4.577370   164Ap     4.583108   165Ap     4.630978  
      86App    4.669948    87App    4.686019   166Ap     4.689245  
     167Ap     4.709779    88App    4.719730   168Ap     4.722957  
      89App    4.748695   169Ap     4.779359    90App    4.782788  
     170Ap     4.798868    91App    4.803842   171Ap     4.818509  
     172Ap     4.840432    92App    4.876352   173Ap     4.882604  
     174Ap     4.897049    93App    4.899940    94App    4.915591  
     175Ap     4.935730    95App    4.940255    96App    4.949854  
     176Ap     4.966421    97App    4.970131   177Ap     4.977973  
     178Ap     4.985865    98App    5.001626    99App    5.011646  
     179Ap     5.031864   180Ap     5.065523   181Ap     5.080700  
     100App    5.096833   182Ap     5.119877   183Ap     5.138039  
     184Ap     5.146011   101App    5.161658   185Ap     5.167691  
     102App    5.211548   186Ap     5.249143   187Ap     5.278797  
     188Ap     5.300226   103App    5.308702   189Ap     5.339133  
     190Ap     5.361648   191Ap     5.400528   192Ap     5.469419  
     193Ap     5.506131   104App    5.513423   194Ap     5.533012  
     195Ap     5.589771   196Ap     5.634953   197Ap     5.669936  
     198Ap     5.722156   199Ap     5.821375   200Ap     5.880434  
     201Ap     5.908920   202Ap     5.954804   203Ap     5.992449  
     105App    5.998949   106App    6.118902   204Ap     6.143544  
     205Ap     6.234209   206Ap     6.257614   107App    6.274282  
     108App    6.357604   207Ap     6.391189   109App    6.434202  
     110App    6.499074   111App    6.528232   208Ap     6.537579  
     112App    6.567509   209Ap     6.611484   210Ap     6.663155  
     113App    6.668004   114App    6.812938   211Ap     6.822023  
     212Ap     6.827433   115App    6.847289   213Ap     6.972908  
     214Ap     7.024345   116App    7.094248   215Ap     7.144349  
     216Ap     7.180862   117App    7.268414   118App    7.355026  
     217Ap     7.372616   119App    7.375133   120App    7.422397  
     121App    7.479823   122App    7.485811   218Ap     7.495687  
     123App    7.575730   124App    7.624969   219Ap     7.655203  
     220Ap     7.734932   125App    7.779618   221Ap     7.891994  
     126App    7.923763   222Ap     7.958914   223Ap     7.992183  
     224Ap     8.101695   225Ap     8.152038   226Ap     8.230071  
     227Ap     8.371360   228Ap     8.431981   229Ap     8.749912  
     230Ap     8.802459   231Ap     8.884505   232Ap     8.926476  
     233Ap     8.998821   234Ap     9.501958   235Ap     9.519537  
     236Ap     9.578978   237Ap     9.621635   238Ap     9.867391  
     239Ap     9.890489   240Ap    11.506154   241Ap    11.722347  
     242Ap    14.998801   243Ap    15.047565   244Ap    15.414451  
     127App   35.499506   245Ap    35.509507   246Ap    35.614335  
     247Ap    43.878149   248Ap    67.425148   249Ap    67.587120  
     250Ap    94.757718   251Ap    94.830448   252Ap    95.312265  
     253Ap   118.985569  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358914169250

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6421229702808660
    Two-Electron Energy =                 227.8985338285883984
    Total Energy =                       -296.7435891416924960



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -65.1624      Y:   239.0749      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    67.7692      Y:  -248.6391      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.6069      Y:    -9.5642      Z:     0.0000     Total:     9.9131

  Dipole Moment: [D]
     X:     6.6260      Y:   -24.3097      Z:     0.0000     Total:    25.1966


*** tstop() called on g1 at Wed Mar 13 12:54:14 2019
Module time:
	user time   =      80.38 seconds =       1.34 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =    3005.17 seconds =      50.09 minutes
	system time =      31.65 seconds =       0.53 minutes
	total time  =       1039 seconds =      17.32 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:54:14 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435891416924960 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2120910937614655 [Eh]
	 Opposite-Spin Energy      =      -0.3815133288665949 [Eh]
	 Correlation Energy        =      -0.5936044226280605 [Eh]
	 Total Energy              =    -297.3371935643205575 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706970312538218 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4578159946399138 [Eh]
	 SCS Correlation Energy    =      -0.5285130258937357 [Eh]
	 SCS Total Energy          =    -297.2721021675862403 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:54:17 2019
Module time:
	user time   =       9.75 seconds =       0.16 minutes
	system time =       0.26 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    3014.92 seconds =      50.25 minutes
	system time =      31.91 seconds =       0.53 minutes
	total time  =       1042 seconds =      17.37 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33719356432056)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:54:17 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.379297475038     5.060519378291     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29257  B =      0.00466  C =      0.00459 [cm^-1]
  Rotational constants: A =   8770.89895  B =    139.78432  C =    137.71542 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7748119521E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09113410088747   -2.41091e+02   8.26571e-02 
   @DF-RHF iter   1:  -243.22968105074898   -2.13855e+00   1.04191e-02 
   @DF-RHF iter   2:  -243.36115404245402   -1.31473e-01   4.21599e-03 DIIS
   @DF-RHF iter   3:  -243.38505335284265   -2.38993e-02   1.01866e-03 DIIS
   @DF-RHF iter   4:  -243.38732150589752   -2.26815e-03   2.55713e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38749798881645   -1.76483e-04   8.24073e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38749799066218   -1.84573e-09   4.56578e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793852     2Ap   -15.792117     3Ap   -15.792041  
       4Ap   -11.601086     5Ap   -11.447493     6Ap    -1.525453  
       7Ap    -1.389834     8Ap    -1.375719     9Ap    -1.136073  
      10Ap    -1.037855    11Ap    -0.979941    12Ap    -0.940667  
      13Ap    -0.865165    14Ap    -0.861581     1App   -0.827962  
      15Ap    -0.801280     2App   -0.746787    16Ap    -0.727886  
       3App   -0.623837     4App   -0.594406  

    Virtual:                                                              

      17Ap    -0.028552     5App    0.006723    18Ap     0.010795  
      19Ap     0.022185    20Ap     0.050372    21Ap     0.065296  
      22Ap     0.102383    23Ap     0.112877     6App    0.116597  
      24Ap     0.119400     7App    0.145608    25Ap     0.163684  
      26Ap     0.178425    27Ap     0.221356    28Ap     0.258642  
      29Ap     0.319084    30Ap     0.330385    31Ap     0.370081  
       8App    0.470435    32Ap     0.496697    33Ap     0.521447  
       9App    0.533867    34Ap     0.545941    35Ap     0.564836  
      36Ap     0.577705    37Ap     0.696934    38Ap     0.702779  
      10App    0.723509    39Ap     0.729392    40Ap     0.742914  
      41Ap     0.776229    42Ap     0.798076    11App    0.817675  
      12App    0.839051    43Ap     0.867368    44Ap     0.883621  
      45Ap     0.893371    13App    0.926869    46Ap     0.927968  
      47Ap     0.938092    14App    0.957201    48Ap     0.961001  
      15App    0.961610    49Ap     0.975995    50Ap     1.047457  
      16App    1.063390    51Ap     1.085046    52Ap     1.101673  
      53Ap     1.118483    54Ap     1.195031    17App    1.219745  
      55Ap     1.222349    18App    1.288999    19App    1.300810  
      56Ap     1.302137    20App    1.378276    21App    1.397976  
      57Ap     1.406015    58Ap     1.437476    59Ap     1.515081  
      22App    1.618360    23App    1.666612    60Ap     1.747037  
      61Ap     1.790838    24App    1.849568    62Ap     1.882928  
      25App    1.891288    63Ap     1.930122    26App    1.939976  
      64Ap     1.962715    65Ap     1.977278    66Ap     2.007881  
      67Ap     2.013777    27App    2.066017    68Ap     2.093754  
      69Ap     2.107026    70Ap     2.164938    71Ap     2.271426  
      72Ap     2.330515    28App    2.423637    73Ap     2.426572  
      74Ap     2.433767    75Ap     2.503876    76Ap     2.562115  
      29App    2.595316    77Ap     2.642862    30App    2.653087  
      31App    2.686321    32App    2.778350    78Ap     2.801515  
      33App    2.927589    34App    2.972940    79Ap     3.068508  
      35App    3.115653    80Ap     3.138622    81Ap     3.164918  
      82Ap     3.182850    83Ap     3.264342    84Ap     3.360498  
      85Ap     3.386429    86Ap     3.421448    87Ap     3.812469  
      88Ap     3.873011    36App    7.710473    89Ap     7.720599  
      90Ap     7.767459    91Ap     9.179740    37App   10.140868  
      92Ap    10.141670    38App   10.141735    93Ap    10.145203  
      94Ap    10.209135    39App   53.925981    95Ap    53.968379  
      96Ap    54.183044    97Ap   128.425611  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38749799066218

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9389893521483827
    Two-Electron Energy =                 266.1084594771588741
    Total Energy =                       -243.3874979906621547


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.379297475038     5.060519378291     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29257  B =      0.00466  C =      0.00459 [cm^-1]
  Rotational constants: A =   8770.89895  B =    139.78432  C =    137.71542 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3820854004E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52184943122680   -2.43522e+02   1.33801e-02 
   @DF-RHF iter   1:  -243.66290763591888   -1.41058e-01   4.22728e-04 
   @DF-RHF iter   2:  -243.66384155921062   -9.33923e-04   7.48646e-05 DIIS
   @DF-RHF iter   3:  -243.66390503657254   -6.34774e-05   2.75755e-05 DIIS
   @DF-RHF iter   4:  -243.66391448129147   -9.44472e-06   7.07377e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391549715149   -1.01586e-06   1.54126e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391549715155   -5.68434e-14   7.35699e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789520     2Ap   -15.789433     3Ap   -15.787259  
       4Ap   -11.595729     5Ap   -11.440117     6Ap    -1.535208  
       7Ap    -1.400471     8Ap    -1.387148     9Ap    -1.142977  
      10Ap    -1.041998    11Ap    -0.976966    12Ap    -0.938348  
      13Ap    -0.861702    14Ap    -0.858977     1App   -0.826242  
      15Ap    -0.797596     2App   -0.745551    16Ap    -0.727189  
       3App   -0.622279     4App   -0.592864  

    Virtual:                                                              

      17Ap    -0.084246    18Ap    -0.058455    19Ap    -0.055462  
       5App   -0.044802    20Ap    -0.036581    21Ap    -0.028588  
      22Ap    -0.013166     6App   -0.010068    23Ap    -0.006782  
      24Ap     0.006375     7App    0.017911    25Ap     0.040798  
      26Ap     0.044380     8App    0.046127    27Ap     0.053631  
      28Ap     0.056552     9App    0.063306    10App    0.073309  
      29Ap     0.081350    11App    0.090332    30Ap     0.091939  
      31Ap     0.101222    32Ap     0.110561    12App    0.116869  
      33Ap     0.123978    13App    0.125306    34Ap     0.132692  
      35Ap     0.133596    36Ap     0.146049    14App    0.156026  
      37Ap     0.160547    15App    0.163662    38Ap     0.172170  
      39Ap     0.179961    16App    0.185886    40Ap     0.188926  
      41Ap     0.196715    42Ap     0.202319    17App    0.206533  
      43Ap     0.210939    44Ap     0.229459    45Ap     0.241000  
      18App    0.242759    46Ap     0.255074    19App    0.256118  
      47Ap     0.261525    48Ap     0.272609    20App    0.278568  
      49Ap     0.278917    50Ap     0.286786    51Ap     0.307156  
      21App    0.310384    52Ap     0.325501    53Ap     0.327759  
      22App    0.337730    54Ap     0.346726    23App    0.349495  
      55Ap     0.358358    56Ap     0.367950    57Ap     0.375349  
      24App    0.386317    58Ap     0.389259    59Ap     0.394439  
      25App    0.411147    60Ap     0.416260    61Ap     0.420383  
      62Ap     0.439161    63Ap     0.444508    26App    0.447189  
      64Ap     0.454931    65Ap     0.459699    66Ap     0.475301  
      27App    0.484892    67Ap     0.507877    28App    0.517345  
      68Ap     0.527223    69Ap     0.538098    29App    0.547096  
      70Ap     0.556458    30App    0.563625    71Ap     0.569141  
      31App    0.577241    72Ap     0.582945    32App    0.600474  
      73Ap     0.613140    33App    0.619091    74Ap     0.622000  
      34App    0.636192    75Ap     0.644825    76Ap     0.652289  
      35App    0.662088    77Ap     0.663097    78Ap     0.690892  
      79Ap     0.706141    80Ap     0.732457    81Ap     0.735395  
      82Ap     0.743590    36App    0.747258    37App    0.760256  
      83Ap     0.763497    84Ap     0.781384    85Ap     0.791399  
      38App    0.792791    86Ap     0.813422    87Ap     0.829393  
      88Ap     0.868705    89Ap     0.900475    90Ap     0.913481  
      39App    0.930441    91Ap     0.954341    40App    0.962062  
      92Ap     0.975864    93Ap     0.979280    41App    0.983021  
      94Ap     0.994479    95Ap     1.014031    96Ap     1.037741  
      97Ap     1.042606    42App    1.055172    98Ap     1.064996  
      43App    1.066819    44App    1.089385    45App    1.111469  
      99Ap     1.135296   100Ap     1.145356    46App    1.169012  
     101Ap     1.175421    47App    1.210570   102Ap     1.211470  
     103Ap     1.222905    48App    1.240791   104Ap     1.263735  
     105Ap     1.282922    49App    1.293587   106Ap     1.305556  
     107Ap     1.333861    50App    1.370922   108Ap     1.375429  
     109Ap     1.385247   110Ap     1.404465   111Ap     1.450425  
     112Ap     1.471831   113Ap     1.503991   114Ap     1.514354  
      51App    1.525156    52App    1.550250   115Ap     1.566967  
     116Ap     1.598027   117Ap     1.622524   118Ap     1.634504  
      53App    1.641050   119Ap     1.667462    54App    1.679845  
      55App    1.718746   120Ap     1.735802   121Ap     1.841043  
      56App    1.843178    57App    1.850430    58App    1.854851  
     122Ap     1.855206    59App    1.857430   123Ap     1.857772  
     124Ap     1.882172    60App    1.889948   125Ap     1.893354  
      61App    1.916565   126Ap     1.930966   127Ap     1.941285  
     128Ap     1.942105   129Ap     1.978010    62App    1.979606  
     130Ap     1.994600   131Ap     2.009396   132Ap     2.032863  
     133Ap     2.052558   134Ap     2.107346    63App    2.174009  
      64App    2.189638   135Ap     2.198012    65App    2.206238  
     136Ap     2.242192   137Ap     2.257452   138Ap     2.300333  
     139Ap     2.332272   140Ap     2.385059   141Ap     2.443089  
     142Ap     2.456521   143Ap     2.530462    66App    2.555728  
      67App    2.604041   144Ap     2.628682    68App    2.689315  
     145Ap     2.789200   146Ap     2.817327   147Ap     2.865858  
      69App    2.884256   148Ap     2.886163   149Ap     2.919176  
     150Ap     2.932970   151Ap     2.971819    70App    2.992318  
      71App    3.003004   152Ap     3.030385   153Ap     3.051476  
      72App    3.070775   154Ap     3.088039    73App    3.138728  
      74App    3.158341   155Ap     3.158609    75App    3.186942  
     156Ap     3.213440   157Ap     3.245483   158Ap     3.266645  
      76App    3.288323   159Ap     3.290673    77App    3.296575  
      78App    3.303217    79App    3.325766   160Ap     3.335856  
     161Ap     3.347481    80App    3.352219   162Ap     3.364178  
     163Ap     3.416724   164Ap     3.429085   165Ap     3.465378  
      81App    3.486878    82App    3.522537   166Ap     3.555320  
     167Ap     3.569008   168Ap     3.586734    83App    3.590946  
      84App    3.629321   169Ap     3.639506    85App    3.658212  
     170Ap     3.667135   171Ap     3.697416    86App    3.735408  
     172Ap     3.741931   173Ap     3.804189    87App    3.822822  
     174Ap     3.876418    88App    3.901712   175Ap     3.932696  
      89App    3.933633   176Ap     3.951627    90App    4.018068  
     177Ap     4.037522    91App    4.043041   178Ap     4.048581  
     179Ap     4.094129    92App    4.124629   180Ap     4.147744  
      93App    4.179561   181Ap     4.197409    94App    4.207194  
     182Ap     4.209154    95App    4.216367   183Ap     4.236071  
      96App    4.241928   184Ap     4.262962   185Ap     4.281344  
      97App    4.290076   186Ap     4.313962    98App    4.348707  
     187Ap     4.368529    99App    4.389486   188Ap     4.430292  
     189Ap     4.433415   100App    4.454486   190Ap     4.466729  
     191Ap     4.504601   192Ap     4.533583   193Ap     4.563759  
     194Ap     4.580736   195Ap     4.607539   196Ap     4.631915  
     101App    4.671576   197Ap     4.726185   198Ap     4.825600  
     199Ap     4.879528   200Ap     4.918770   201Ap     4.943905  
     202Ap     4.959512   102App    4.970935   103App    4.984899  
     203Ap     4.996964   104App    5.015189   204Ap     5.039475  
     105App    5.039828   106App    5.084842   205Ap     5.110787  
     107App    5.146956   108App    5.202182   206Ap     5.244730  
     109App    5.271292   207Ap     5.275488   208Ap     5.342717  
     209Ap     5.385859   110App    5.396458   111App    5.399217  
     210Ap     5.457285   211Ap     5.496467   112App    5.516238  
     212Ap     5.556396   213Ap     5.571025   113App    5.571467  
     114App    5.610517   214Ap     5.635355   215Ap     5.673103  
     115App    5.744197   216Ap     5.775377   116App    5.795778  
     217Ap     5.820368   117App    5.851530   118App    5.867113  
     218Ap     5.884434   219Ap     5.941674   220Ap     5.992896  
     119App    6.013045   221Ap     6.033507   120App    6.085169  
     222Ap     6.108443   223Ap     6.152167   224Ap     6.172939  
     225Ap     6.323375   226Ap     6.444193   227Ap     6.603749  
     228Ap     6.736730   229Ap     6.817544   230Ap     6.974811  
     231Ap     7.061544   232Ap     7.135689   233Ap     7.176982  
     234Ap     7.318612   121App   10.018774   235Ap    10.031157  
     122App   10.075476   236Ap    10.075882   123App   10.076093  
     237Ap    10.081521   124App   10.088666   238Ap    10.099498  
     239Ap    10.106429   240Ap    10.189568   125App   12.554502  
     241Ap    12.560858   126App   12.570763   242Ap    12.606839  
     243Ap    12.659064   244Ap    17.037765   245Ap    24.419074  
     246Ap    24.734533   247Ap    34.019196   248Ap    34.092512  
     249Ap    34.548870   127App   84.009861   250Ap    84.021555  
     251Ap    84.142054   252Ap    88.244188   253Ap   289.003307  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391549715155

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987468960152910
    Two-Electron Energy =                 266.3917995145363875
    Total Energy =                       -243.6639154971515495



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5626      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5626      Z:     0.0000     Total:     0.5627

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4300      Z:     0.0000     Total:     1.4303


*** tstop() called on g1 at Wed Mar 13 12:54:47 2019
Module time:
	user time   =      91.04 seconds =       1.52 minutes
	system time =       0.80 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    3105.96 seconds =      51.77 minutes
	system time =      32.71 seconds =       0.55 minutes
	total time  =       1072 seconds =      17.87 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:54:47 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639154971515495 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392928354049478 [Eh]
	 Opposite-Spin Energy      =      -0.8067837063716368 [Eh]
	 Correlation Energy        =      -1.0460765417765845 [Eh]
	 Total Energy              =    -244.7099920389281351 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797642784683159 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681404476459641 [Eh]
	 SCS Correlation Energy    =      -1.0479047261142800 [Eh]
	 SCS Total Energy          =    -244.7118202232658177 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:54:51 2019
Module time:
	user time   =      10.91 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3116.87 seconds =      51.95 minutes
	system time =      33.05 seconds =       0.55 minutes
	total time  =       1076 seconds =      17.93 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70999203892814)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:54:51 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.379297475038     5.060519378291     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29257  B =      0.00466  C =      0.00459 [cm^-1]
  Rotational constants: A =   8770.89895  B =    139.78432  C =    137.71542 [MHz]
  Nuclear repulsion =  300.160125927893603

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7748119521E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41462399398370   -2.88415e+02   2.58345e-01 
   @DF-RHF iter   1:  -427.57215059319225   -1.39158e+02   2.51635e-01 
   @DF-RHF iter   2:  -412.68045966832869    1.48917e+01   2.07655e-01 DIIS
   @DF-RHF iter   3:  -493.41686122873642   -8.07364e+01   1.39030e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -467.57924032618212    2.58376e+01   1.02591e-01 DIIS
   @DF-RHF iter   5:  -515.69806474126199   -4.81188e+01   8.36049e-02 DIIS
   @DF-RHF iter   6:  -531.18840073695924   -1.54903e+01   4.59053e-02 DIIS
   @DF-RHF iter   7:  -539.79557335138429   -8.60717e+00   1.65472e-02 DIIS
   @DF-RHF iter   8:  -540.20610829312420   -4.10535e-01   4.27526e-03 DIIS
   @DF-RHF iter   9:  -540.22764099418850   -2.15327e-02   2.40289e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.24020217982434   -1.25612e-02   5.21837e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.24021641464299   -1.42348e-05   1.53730e-07 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.24021641476668   -1.23691e-10   6.17336e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.683742     2Ap   -15.669706     3Ap   -15.651023  
       4Ap   -11.478266     5Ap   -11.357907     6Ap    -7.569111  
       7Ap    -5.418595     8Ap    -5.417084     1App   -5.416729  
       9Ap    -2.112251    10Ap    -2.111814     2App   -2.111443  
       3App   -2.109897    11Ap    -2.109879    12Ap    -1.404991  
      13Ap    -1.273736    14Ap    -1.245361    15Ap    -1.034549  
      16Ap    -0.920818    17Ap    -0.858104    18Ap    -0.812845  
      19Ap    -0.744136    20Ap    -0.730809     4App   -0.720729  
      21Ap    -0.714898    22Ap    -0.693186     5App   -0.638811  
      23Ap    -0.637406     6App   -0.497540     7App   -0.478967  
      24Ap    -0.241145    25Ap    -0.233692     8App   -0.232471  

    Virtual:                                                              

      26Ap     0.095961    27Ap     0.120431     9App    0.125629  
      28Ap     0.155377    29Ap     0.181940    10App    0.203415  
      30Ap     0.203531    31Ap     0.220808    32Ap     0.249486  
      33Ap     0.304753    34Ap     0.338486    35Ap     0.434664  
      36Ap     0.442928    37Ap     0.485507    11App    0.562773  
      38Ap     0.574543    39Ap     0.604037    40Ap     0.630992  
      12App    0.647410    41Ap     0.662322    42Ap     0.682153  
      13App    0.697258    43Ap     0.702264    44Ap     0.715228  
      45Ap     0.731107    46Ap     0.753888    14App    0.758268  
      47Ap     0.761986    15App    0.762071    48Ap     0.790953  
      49Ap     0.799028    16App    0.812098    50Ap     0.822615  
      51Ap     0.835685    52Ap     0.861616    53Ap     0.905711  
      54Ap     0.939552    17App    0.941776    18App    0.967918  
      55Ap     1.004425    56Ap     1.036867    19App    1.037647  
      57Ap     1.076882    58Ap     1.163011    59Ap     1.239730  
      60Ap     1.261684    61Ap     1.314394    20App    1.314843  
      21App    1.413814    62Ap     1.421916    22App    1.442243  
      23App    1.504434    63Ap     1.518636    24App    1.520287  
      64Ap     1.560501    65Ap     1.613303    25App    1.704882  
      26App    1.767031    66Ap     1.867999    67Ap     1.928990  
      27App    1.952226    68Ap     1.981062    28App    2.006927  
      69Ap     2.043225    70Ap     2.074488    29App    2.074950  
      71Ap     2.085357    72Ap     2.128459    73Ap     2.142705  
      30App    2.164890    74Ap     2.203391    75Ap     2.230063  
      76Ap     2.275097    77Ap     2.390102    78Ap     2.429605  
      31App    2.516884    79Ap     2.553424    80Ap     2.570679  
      81Ap     2.611433    82Ap     2.673424    32App    2.716438  
      83Ap     2.765319    33App    2.783981    34App    2.813536  
      35App    2.887485    84Ap     2.896364    36App    3.041984  
      37App    3.097093    85Ap     3.167085    38App    3.212284  
      86Ap     3.237148    87Ap     3.281142    88Ap     3.316004  
      89Ap     3.386814    90Ap     3.497565    91Ap     3.517004  
      92Ap     3.535957    93Ap     3.936730    94Ap     4.000062  
      39App   19.296046    95Ap    19.320118    96Ap    19.440308  
      97Ap    56.579458  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.24021641476668

   => Energetics <=

    Nuclear Repulsion Energy =            300.1601259278936027
    One-Electron Energy =               -1444.1374045032155209
    Two-Electron Energy =                 603.7370621605551833
    Total Energy =                       -540.2402164147666781


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.379297475038     5.060519378291     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29257  B =      0.00466  C =      0.00459 [cm^-1]
  Rotational constants: A =   8770.89895  B =    139.78432  C =    137.71542 [MHz]
  Nuclear repulsion =  300.160125927893603

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3820854004E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.37917737457997   -5.40379e+02   1.34364e-02 
   @DF-RHF iter   1:  -540.52971314097579   -1.50536e-01   4.46371e-04 
   @DF-RHF iter   2:  -540.53134998731753   -1.63685e-03   8.89545e-05 DIIS
   @DF-RHF iter   3:  -540.53149544617156   -1.45459e-04   3.65490e-05 DIIS
   @DF-RHF iter   4:  -540.53151639149769   -2.09453e-05   1.04232e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.53152051545896   -4.12396e-06   1.16036e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.53152051546203   -3.06954e-12   1.10048e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.680466     2Ap   -15.666107     3Ap   -15.647974  
       4Ap   -11.473422     5Ap   -11.349124     6Ap    -7.588798  
       7Ap    -5.437464     8Ap    -5.436823     1App   -5.436648  
       9Ap    -2.131484    10Ap    -2.131266     2App   -2.131058  
       3App   -2.130321    11Ap    -2.130311    12Ap    -1.414998  
      13Ap    -1.284768    14Ap    -1.257446    15Ap    -1.041008  
      16Ap    -0.925037    17Ap    -0.855630    18Ap    -0.811005  
      19Ap    -0.742668    20Ap    -0.733870    21Ap    -0.726301  
       4App   -0.718745    22Ap    -0.689406     5App   -0.636805  
      23Ap    -0.635177     6App   -0.496538     7App   -0.477581  
      24Ap    -0.257094    25Ap    -0.249354     8App   -0.248109  

    Virtual:                                                              

      26Ap     0.015669    27Ap     0.038979    28Ap     0.059226  
      29Ap     0.081226    30Ap     0.086160     9App    0.087087  
      10App    0.102480    31Ap     0.105671    11App    0.107568  
      32Ap     0.110856    33Ap     0.121559    12App    0.139544  
      34Ap     0.153024    35Ap     0.158143    36Ap     0.172851  
      13App    0.173728    37Ap     0.183115    14App    0.198619  
      38Ap     0.203827    15App    0.212658    39Ap     0.217363  
      40Ap     0.223255    41Ap     0.230541    16App    0.234327  
      42Ap     0.242896    43Ap     0.254159    17App    0.260964  
      44Ap     0.263724    45Ap     0.267390    18App    0.270959  
      46Ap     0.283635    47Ap     0.291169    19App    0.294050  
      48Ap     0.305981    49Ap     0.318704    20App    0.322652  
      50Ap     0.323645    51Ap     0.328640    21App    0.342859  
      52Ap     0.346454    22App    0.349812    53Ap     0.357447  
      54Ap     0.367923    55Ap     0.373810    23App    0.379214  
      56Ap     0.382291    24App    0.402946    57Ap     0.408568  
      58Ap     0.418959    59Ap     0.424118    25App    0.427704  
      60Ap     0.431006    26App    0.435924    61Ap     0.447133  
      62Ap     0.453438    27App    0.466517    63Ap     0.472932  
      64Ap     0.481184    28App    0.488813    65Ap     0.495767  
      66Ap     0.502746    67Ap     0.508223    68Ap     0.524151  
      69Ap     0.527861    29App    0.535076    30App    0.548833  
      70Ap     0.551550    71Ap     0.556694    72Ap     0.567455  
      73Ap     0.574802    74Ap     0.594795    31App    0.597297  
      32App    0.600887    33App    0.605329    75Ap     0.618042  
      76Ap     0.623274    34App    0.641654    77Ap     0.642581  
      78Ap     0.647237    79Ap     0.656758    35App    0.666225  
      80Ap     0.685302    81Ap     0.688100    36App    0.704326  
      82Ap     0.718717    83Ap     0.732207    37App    0.748190  
      84Ap     0.753111    38App    0.761006    85Ap     0.792566  
      86Ap     0.821378    87Ap     0.827064    39App    0.843575  
      88Ap     0.849203    89Ap     0.867737    40App    0.877509  
      90Ap     0.889172    91Ap     0.897750    41App    0.897923  
      92Ap     0.917852    93Ap     0.949988    94Ap     0.985041  
      95Ap     1.004789    96Ap     1.019931    97Ap     1.027132  
      42App    1.033324    98Ap     1.061110    43App    1.072488  
      99Ap     1.095023   100Ap     1.099780    44App    1.102239  
     101Ap     1.125194   102Ap     1.149201   103Ap     1.160266  
      45App    1.164434   104Ap     1.173983    46App    1.180044  
     105Ap     1.194921    47App    1.196598    48App    1.212905  
     106Ap     1.241764   107Ap     1.260712    49App    1.263022  
      50App    1.265561   108Ap     1.267212   109Ap     1.273277  
     110Ap     1.281833    51App    1.288176    52App    1.304184  
     111Ap     1.307397   112Ap     1.318173    53App    1.331699  
      54App    1.350752   113Ap     1.359246   114Ap     1.375149  
      55App    1.400134   115Ap     1.403614   116Ap     1.416390  
     117Ap     1.454422    56App    1.479008   118Ap     1.483409  
     119Ap     1.501363   120Ap     1.528036   121Ap     1.560351  
     122Ap     1.568441    57App    1.580506   123Ap     1.602232  
     124Ap     1.621250   125Ap     1.634077    58App    1.652760  
      59App    1.669483   126Ap     1.680194   127Ap     1.704905  
     128Ap     1.728119   129Ap     1.735926    60App    1.740766  
     130Ap     1.775095    61App    1.798774   131Ap     1.801795  
      62App    1.825253   132Ap     1.831035    63App    1.908988  
     133Ap     1.917772    64App    1.928145   134Ap     1.959076  
      65App    1.972780   135Ap     1.985515    66App    2.013152  
     136Ap     2.025007   137Ap     2.038631   138Ap     2.085312  
      67App    2.094639   139Ap     2.109072   140Ap     2.124026  
     141Ap     2.151070   142Ap     2.166973   143Ap     2.237510  
      68App    2.273666   144Ap     2.359634   145Ap     2.439147  
     146Ap     2.500227   147Ap     2.550395   148Ap     2.573759  
     149Ap     2.639344    69App    2.684663    70App    2.729101  
     150Ap     2.731488    71App    2.795351   151Ap     2.907315  
     152Ap     2.925508    72App    2.979157   153Ap     2.985000  
     154Ap     3.001754   155Ap     3.018067   156Ap     3.041644  
     157Ap     3.078974    73App    3.084058    74App    3.118980  
     158Ap     3.146016   159Ap     3.165219    75App    3.186153  
     160Ap     3.208457    76App    3.235405    77App    3.259959  
     161Ap     3.275866    78App    3.302890   162Ap     3.319660  
     163Ap     3.365029   164Ap     3.380472    79App    3.398792  
     165Ap     3.406673    80App    3.416895    81App    3.427039  
     166Ap     3.445220    82App    3.451014   167Ap     3.468308  
      83App    3.480115   168Ap     3.486213   169Ap     3.525713  
     170Ap     3.539907    84App    3.577157   171Ap     3.577332  
      85App    3.626009   172Ap     3.626727    86App    3.627152  
     173Ap     3.638867    87App    3.645045    88App    3.646750  
     174Ap     3.655704   175Ap     3.659330   176Ap     3.688660  
     177Ap     3.710344    89App    3.714051   178Ap     3.728345  
      90App    3.737214    91App    3.755341   179Ap     3.759274  
     180Ap     3.777669   181Ap     3.812271    92App    3.838631  
     182Ap     3.860545   183Ap     3.915298    93App    3.938604  
     184Ap     3.977354    94App    4.027970   185Ap     4.043312  
     186Ap     4.060828    95App    4.061252    96App    4.125617  
     187Ap     4.157831   188Ap     4.165326    97App    4.176305  
     189Ap     4.208927    98App    4.238814    99App    4.279991  
     190Ap     4.280600   191Ap     4.321980   192Ap     4.327144  
     100App    4.327916   101App    4.346397   193Ap     4.364789  
     102App    4.378751   103App    4.400625   194Ap     4.414087  
     195Ap     4.442444   104App    4.467503   196Ap     4.487287  
     105App    4.496952   197Ap     4.540743   198Ap     4.548716  
     106App    4.548867   199Ap     4.576944   200Ap     4.625780  
     201Ap     4.653747   202Ap     4.679864   203Ap     4.692921  
     204Ap     4.719442   205Ap     4.739222   107App    4.766188  
     206Ap     4.842680   207Ap     4.934438   208Ap     4.969182  
     209Ap     5.009126   210Ap     5.030219   211Ap     5.060498  
     212Ap     5.089696   108App    5.098528   109App    5.110678  
     213Ap     5.120519   110App    5.126830   111App    5.152860  
     214Ap     5.179483   112App    5.216157   215Ap     5.232099  
     113App    5.261815   114App    5.308018   216Ap     5.358411  
     115App    5.370885   217Ap     5.391702   218Ap     5.465751  
     219Ap     5.492900   116App    5.513341   117App    5.516523  
     220Ap     5.562885   221Ap     5.608729   118App    5.629925  
     119App    5.663192   222Ap     5.669031   223Ap     5.689245  
     120App    5.720219   224Ap     5.738048   225Ap     5.785945  
     121App    5.868179   226Ap     5.889111   122App    5.917110  
     227Ap     5.938058   123App    5.954462   124App    5.989191  
     228Ap     5.990455   229Ap     6.070798   230Ap     6.111217  
     125App    6.142581   231Ap     6.156298   126App    6.205550  
     232Ap     6.220704   233Ap     6.267651   234Ap     6.302828  
     235Ap     6.447371   236Ap     6.560533   237Ap     6.725925  
     238Ap     6.859327   239Ap     6.945620   240Ap     7.102800  
     241Ap     7.189522   242Ap     7.265310   243Ap     7.308162  
     244Ap     7.443832   245Ap    24.540322   246Ap    24.826622  
     247Ap    34.144243   248Ap    34.213860   249Ap    34.672589  
     127App   35.375596   250Ap    35.385497   251Ap    35.490504  
     252Ap    43.754182   253Ap   118.861380  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.53152051546203

   => Energetics <=

    Nuclear Repulsion Energy =            300.1601259278936027
    One-Electron Energy =               -1444.2376837195656663
    Two-Electron Energy =                 603.5460372762099723
    Total Energy =                       -540.5315205154620344



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -65.1624      Y:   239.0749      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    67.3669      Y:  -246.6184      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.2045      Y:    -7.5435      Z:     0.0000     Total:     7.8590

  Dipole Moment: [D]
     X:     5.6033      Y:   -19.1737      Z:     0.0000     Total:    19.9757


*** tstop() called on g1 at Wed Mar 13 12:55:24 2019
Module time:
	user time   =     100.64 seconds =       1.68 minutes
	system time =       1.04 seconds =       0.02 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    3217.51 seconds =      53.63 minutes
	system time =      34.10 seconds =       0.57 minutes
	total time  =       1109 seconds =      18.48 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:55:24 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5315205154620344 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4542129791118407 [Eh]
	 Opposite-Spin Energy      =      -1.1912339394259526 [Eh]
	 Correlation Energy        =      -1.6454469185377931 [Eh]
	 Total Energy              =    -542.1769674339998346 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1514043263706135 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4294807273111430 [Eh]
	 SCS Correlation Energy    =      -1.5808850536817565 [Eh]
	 SCS Total Energy          =    -542.1124055691437889 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:55:29 2019
Module time:
	user time   =      14.08 seconds =       0.23 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3231.59 seconds =      53.86 minutes
	system time =      34.54 seconds =       0.58 minutes
	total time  =       1114 seconds =      18.57 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17696743399983)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047185603249        0.000000000000        0.000000000000
        2     -542.176967434000      -81.439331723769      -81.439331723769

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 2.9   -81.439332
Molecule: Setting geometry variable R to 3.000000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:55:29 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.430632112108     5.146337529267     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29166  B =      0.00450  C =      0.00444 [cm^-1]
  Rotational constants: A =   8743.87943  B =    134.95821  C =    133.02249 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7755953474E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96458243637996   -3.09646e+01   2.45253e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -167.07964961781840   -1.36115e+02   2.76662e-01 
   @DF-RHF iter   2:  -290.14208748825723   -1.23062e+02   1.54291e-01 DIIS
   @DF-RHF iter   3:  -295.24881279637066   -5.10673e+00   3.17203e-02 DIIS
   @DF-RHF iter   4:  -296.68377665198955   -1.43496e+00   7.51874e-03 DIIS
   @DF-RHF iter   5:  -296.72414389099936   -4.03672e-02   1.36861e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72644084284036   -2.29695e-03   1.63005e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72644200872139   -1.16588e-06   1.70797e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72644200872276   -1.36424e-12   7.27263e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.436932     2Ap    -5.285452     3Ap    -5.285262  
       1App   -5.285202     4Ap    -1.978987     5Ap    -1.978941  
       2App   -1.978885     3App   -1.978679     6Ap    -1.978675  
       7Ap    -0.583718     4App   -0.105283     8Ap    -0.105154  
       9Ap    -0.104337  

    Virtual:                                                              

      10Ap     0.167684    11Ap     0.240521    12Ap     0.247822  
       5App    0.311187    13Ap     0.327120    14Ap     0.331828  
      15Ap     0.373779    16Ap     0.421936    17Ap     0.469739  
      18Ap     0.481540     6App    0.490855    19Ap     0.553754  
      20Ap     0.584404     7App    0.595782    21Ap     0.625552  
      22Ap     0.680442    23Ap     0.713856     8App    0.725461  
      24Ap     0.743988     9App    0.784439    25Ap     0.802246  
      10App    0.824664    26Ap     0.829712    27Ap     0.846626  
      28Ap     0.856658    29Ap     0.875536    11App    0.889810  
      30Ap     0.889817    12App    0.890260    31Ap     0.907323  
      13App    0.944937    32Ap     0.989719    33Ap     1.033329  
      34Ap     1.052274    35Ap     1.128385    36Ap     1.182787  
      37Ap     1.245374    38Ap     1.320118    39Ap     1.359902  
      14App    1.595728    40Ap     1.669264    41Ap     1.760272  
      42Ap     1.805530    43Ap     1.834396    44Ap     1.857501  
      45Ap     1.884179    46Ap     1.936790    15App    2.014289  
      47Ap     2.030809    48Ap     2.146046    16App    2.151233  
      49Ap     2.176979    17App    2.178759    18App    2.223245  
      19App    2.253530    50Ap     2.270624    20App    2.287852  
      51Ap     2.336881    52Ap     2.364870    21App    2.393314  
      53Ap     2.426569    54Ap     2.445191    22App    2.480694  
      55Ap     2.481896    56Ap     2.508162    23App    2.549827  
      57Ap     2.663289    58Ap     2.728214    59Ap     2.751595  
      24App    2.784185    60Ap     2.809425    61Ap     2.927520  
      25App    2.932586    26App    2.956551    62Ap     3.051548  
      63Ap     3.060085    64Ap     3.144729    27App    3.192195  
      65Ap     3.225320    66Ap     3.282163    67Ap     3.305563  
      68Ap     3.346970    69Ap     3.433610    28App    3.516478  
      70Ap     3.517274    71Ap     3.585048    72Ap     3.661213  
      73Ap     3.956496    29App    4.019624    30App    4.042243  
      31App    4.085992    32App    4.128426    33App    4.179619  
      34App    4.211240    35App    4.300585    74Ap     4.348552  
      75Ap     4.389021    36App    4.443902    76Ap     4.462729  
      37App    4.463385    77Ap     4.521864    78Ap     4.688512  
      79Ap     4.856307    80Ap     4.952297    81Ap     5.070594  
      82Ap     5.121016    38App    5.242318    83Ap     5.270233  
      84Ap     5.496244    85Ap     5.899696    86Ap     6.282893  
      87Ap     6.302663    88Ap     6.408279    89Ap     6.419814  
      39App   19.426872    90Ap    19.447981    91Ap    19.526261  
      92Ap    19.571589    93Ap    19.737174    94Ap    26.750078  
      95Ap    26.914155    96Ap    27.018936    97Ap    56.703757  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72644200872276

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2818695523379802
    Two-Electron Energy =                 228.5554275436152238
    Total Energy =                       -296.7264420087227563


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.430632112108     5.146337529267     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29166  B =      0.00450  C =      0.00444 [cm^-1]
  Rotational constants: A =   8743.87943  B =    134.95821  C =    133.02249 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3947003475E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73094214863801   -2.96731e+02   1.20522e-03 
   @DF-RHF iter   1:  -296.74241558528166   -1.14734e-02   1.59387e-04 
   @DF-RHF iter   2:  -296.74344979593798   -1.03421e-03   4.97200e-05 DIIS
   @DF-RHF iter   3:  -296.74359000449147   -1.40209e-04   1.26191e-05 DIIS
   @DF-RHF iter   4:  -296.74359399793332   -3.99344e-06   4.38686e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74359463644021   -6.38507e-07   2.80593e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74359463644015    5.68434e-14   2.30535e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464640     2Ap    -5.312826     1App   -5.312824  
       3Ap    -5.312823     4Ap    -2.006726     2App   -2.006724  
       5Ap    -2.006723     6Ap    -2.006719     3App   -2.006719  
       7Ap    -0.607709     4App   -0.126109     8Ap    -0.126092  
       9Ap    -0.126062  

    Virtual:                                                              

      10Ap     0.112442    11Ap     0.160524    12Ap     0.167438  
       5App    0.183156    13Ap     0.184258    14Ap     0.186579  
       6App    0.203812    15Ap     0.222132    16Ap     0.226506  
      17Ap     0.230583    18Ap     0.247165     7App    0.262864  
       8App    0.286474    19Ap     0.288212    20Ap     0.296120  
      21Ap     0.304822    22Ap     0.315175    23Ap     0.326795  
       9App    0.327919    10App    0.337012    24Ap     0.345448  
      25Ap     0.348463    11App    0.354259    26Ap     0.359510  
      27Ap     0.369970    12App    0.383642    28Ap     0.387878  
      13App    0.391020    29Ap     0.396299    30Ap     0.422468  
      31Ap     0.423691    14App    0.427510    32Ap     0.431709  
      33Ap     0.452755    34Ap     0.454894    15App    0.460330  
      35Ap     0.465404    16App    0.476803    36Ap     0.477152  
      17App    0.481921    37Ap     0.506126    18App    0.510540  
      38Ap     0.520566    39Ap     0.531723    40Ap     0.542170  
      19App    0.545270    20App    0.550734    41Ap     0.556536  
      42Ap     0.560574    43Ap     0.572905    21App    0.575954  
      44Ap     0.582729    45Ap     0.596273    46Ap     0.600103  
      22App    0.619209    47Ap     0.622553    48Ap     0.632274  
      23App    0.638516    49Ap     0.647948    50Ap     0.651313  
      51Ap     0.679405    24App    0.689047    52Ap     0.694149  
      53Ap     0.696797    54Ap     0.706203    25App    0.708472  
      26App    0.720497    55Ap     0.730079    27App    0.738927  
      56Ap     0.742103    28App    0.757819    57Ap     0.772951  
      29App    0.773073    58Ap     0.781321    59Ap     0.785471  
      30App    0.797424    60Ap     0.801757    61Ap     0.808244  
      31App    0.823044    62Ap     0.828446    63Ap     0.841031  
      64Ap     0.864534    65Ap     0.876509    32App    0.883334  
      66Ap     0.899012    67Ap     0.908039    68Ap     0.918376  
      33App    0.922929    34App    0.934478    69Ap     0.940187  
      70Ap     0.984918    71Ap     1.017981    72Ap     1.025580  
      35App    1.028005    73Ap     1.035164    74Ap     1.068172  
      75Ap     1.104711    76Ap     1.109992    36App    1.128517  
      77Ap     1.132206    78Ap     1.182180    79Ap     1.238662  
      80Ap     1.247611    81Ap     1.315447    37App    1.332778  
      82Ap     1.360165    38App    1.381861    39App    1.387360  
      83Ap     1.387492    40App    1.391893    84Ap     1.394468  
      85Ap     1.410065    41App    1.421441    42App    1.425440  
      86Ap     1.432263    87Ap     1.434876    88Ap     1.452356  
      43App    1.455611    89Ap     1.472679    90Ap     1.491131  
      44App    1.498481    91Ap     1.509076    45App    1.512146  
      92Ap     1.533524    46App    1.535854    93Ap     1.536233  
      94Ap     1.562568    95Ap     1.590336    47App    1.601319  
      96Ap     1.601592    97Ap     1.608506    98Ap     1.624117  
      48App    1.625127    99Ap     1.659226    49App    1.664541  
     100Ap     1.667094    50App    1.687541   101Ap     1.694970  
      51App    1.702969   102Ap     1.704117   103Ap     1.717260  
      52App    1.720367   104Ap     1.734106   105Ap     1.745089  
      53App    1.753453   106Ap     1.765615   107Ap     1.799078  
      54App    1.814730   108Ap     1.822467   109Ap     1.836464  
     110Ap     1.858961   111Ap     1.873061   112Ap     1.883869  
      55App    1.907993   113Ap     1.923146    56App    1.947918  
     114Ap     1.950040   115Ap     1.958980    57App    2.030357  
     116Ap     2.031898    58App    2.034461   117Ap     2.045223  
      59App    2.052668   118Ap     2.070195   119Ap     2.092719  
     120Ap     2.134284   121Ap     2.144729    60App    2.169407  
     122Ap     2.210706   123Ap     2.251356    61App    2.258097  
     124Ap     2.272173    62App    2.281645   125Ap     2.397640  
     126Ap     2.415734    63App    2.470926   127Ap     2.492474  
      64App    2.500059   128Ap     2.514272   129Ap     2.572941  
     130Ap     2.613447   131Ap     2.620700    65App    2.693439  
     132Ap     2.716928    66App    2.763677   133Ap     2.808273  
     134Ap     2.872419   135Ap     2.960029   136Ap     2.999610  
     137Ap     3.152541   138Ap     3.204713   139Ap     3.210191  
     140Ap     3.326511   141Ap     3.374811   142Ap     3.573463  
     143Ap     3.620155    67App    3.704409    68App    3.749303  
     144Ap     3.749613    69App    3.750782   145Ap     3.758111  
     146Ap     3.762274    70App    3.767035    71App    3.784389  
     147Ap     3.787617   148Ap     3.813485    72App    3.840204  
     149Ap     3.909906    73App    3.926477    74App    3.953791  
      75App    3.970073   150Ap     3.973108    76App    4.002467  
      77App    4.010211   151Ap     4.044317    78App    4.102394  
      79App    4.102793   152Ap     4.127907   153Ap     4.134539  
     154Ap     4.160988   155Ap     4.224476    80App    4.258643  
     156Ap     4.275601   157Ap     4.282087   158Ap     4.302129  
     159Ap     4.325631    81App    4.338989    82App    4.410099  
     160Ap     4.429637    83App    4.441738   161Ap     4.471929  
      84App    4.482014   162Ap     4.488393   163Ap     4.540827  
      85App    4.575342   164Ap     4.580875   165Ap     4.629053  
      86App    4.668794    87App    4.683872   166Ap     4.686446  
     167Ap     4.707421    88App    4.717494   168Ap     4.721326  
      89App    4.746930   169Ap     4.775325    90App    4.780950  
     170Ap     4.797153    91App    4.800723   171Ap     4.816855  
     172Ap     4.837644    92App    4.874502   173Ap     4.880097  
     174Ap     4.894278    93App    4.898097    94App    4.913863  
     175Ap     4.932453    95App    4.938084    96App    4.947020  
     176Ap     4.962885    97App    4.968159   177Ap     4.974838  
     178Ap     4.982517    98App    4.998610    99App    5.008644  
     179Ap     5.025581   180Ap     5.062245   181Ap     5.076129  
     100App    5.095505   182Ap     5.111180   183Ap     5.127363  
     184Ap     5.135719   101App    5.158746   185Ap     5.163958  
     102App    5.209571   186Ap     5.244384   187Ap     5.276460  
     188Ap     5.296103   103App    5.307212   189Ap     5.335673  
     190Ap     5.358892   191Ap     5.397959   192Ap     5.466689  
     193Ap     5.503180   104App    5.512337   194Ap     5.530797  
     195Ap     5.587157   196Ap     5.629920   197Ap     5.663894  
     198Ap     5.719380   199Ap     5.819178   200Ap     5.877905  
     201Ap     5.906667   202Ap     5.951348   203Ap     5.989820  
     105App    5.997884   106App    6.117638   204Ap     6.136558  
     205Ap     6.232774   206Ap     6.255229   107App    6.272509  
     108App    6.355434   207Ap     6.389013   109App    6.431572  
     110App    6.496605   111App    6.526228   208Ap     6.534771  
     112App    6.565291   209Ap     6.608769   210Ap     6.660821  
     113App    6.664664   114App    6.809997   211Ap     6.819748  
     212Ap     6.824620   115App    6.844888   213Ap     6.971158  
     214Ap     7.021939   116App    7.092781   215Ap     7.143079  
     216Ap     7.177802   117App    7.265116   118App    7.352597  
     217Ap     7.369222   119App    7.373245   120App    7.420392  
     121App    7.477084   122App    7.482887   218Ap     7.493850  
     123App    7.573189   124App    7.622188   219Ap     7.652180  
     220Ap     7.732269   125App    7.778042   221Ap     7.889584  
     126App    7.922769   222Ap     7.956876   223Ap     7.990671  
     224Ap     8.098530   225Ap     8.149777   226Ap     8.227448  
     227Ap     8.369243   228Ap     8.429016   229Ap     8.746080  
     230Ap     8.799056   231Ap     8.881014   232Ap     8.923643  
     233Ap     8.993419   234Ap     9.499105   235Ap     9.517598  
     236Ap     9.576511   237Ap     9.619677   238Ap     9.864454  
     239Ap     9.887902   240Ap    11.505093   241Ap    11.719953  
     242Ap    14.996466   243Ap    15.044240   244Ap    15.411744  
     127App   35.499398   245Ap    35.508063   246Ap    35.597190  
     247Ap    43.853792   248Ap    67.422518   249Ap    67.585956  
     250Ap    94.754770   251Ap    94.826732   252Ap    95.309325  
     253Ap   118.979302  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74359463644015

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6417941962148461
    Two-Electron Energy =                 227.8981995597746959
    Total Energy =                       -296.7435946364401502



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -67.5876      Y:   243.1292      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    70.2915      Y:  -252.8557      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.7039      Y:    -9.7265      Z:     0.0000     Total:    10.0953

  Dipole Moment: [D]
     X:     6.8727      Y:   -24.7222      Z:     0.0000     Total:    25.6597


*** tstop() called on g1 at Wed Mar 13 12:55:56 2019
Module time:
	user time   =      82.04 seconds =       1.37 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =         27 seconds =       0.45 minutes
Total time:
	user time   =    3314.08 seconds =      55.23 minutes
	system time =      35.10 seconds =       0.59 minutes
	total time  =       1141 seconds =      19.02 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:55:56 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7435946364401502 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2120340180163443 [Eh]
	 Opposite-Spin Energy      =      -0.3813355505043660 [Eh]
	 Correlation Energy        =      -0.5933695685207102 [Eh]
	 Total Energy              =    -297.3369642049608501 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706780060054481 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4576026606052391 [Eh]
	 SCS Correlation Energy    =      -0.5282806666106872 [Eh]
	 SCS Total Energy          =    -297.2718753030508196 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:56:00 2019
Module time:
	user time   =       9.74 seconds =       0.16 minutes
	system time =       0.30 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3323.82 seconds =      55.40 minutes
	system time =      35.40 seconds =       0.59 minutes
	total time  =       1145 seconds =      19.08 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33696420496085)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:56:00 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.430632112108     5.146337529267     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29166  B =      0.00450  C =      0.00444 [cm^-1]
  Rotational constants: A =   8743.87943  B =    134.95821  C =    133.02249 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7755953474E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09118850579108   -2.41091e+02   8.35164e-02 
   @DF-RHF iter   1:  -243.22966599577097   -2.13848e+00   1.06033e-02 
   @DF-RHF iter   2:  -243.36113899378111   -1.31473e-01   4.34954e-03 DIIS
   @DF-RHF iter   3:  -243.38503791051244   -2.38989e-02   1.01868e-03 DIIS
   @DF-RHF iter   4:  -243.38730606840565   -2.26816e-03   2.55720e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38748255850680   -1.76490e-04   8.38485e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38748256035271   -1.84590e-09   4.64632e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793849     2Ap   -15.792114     3Ap   -15.792027  
       4Ap   -11.601083     5Ap   -11.447492     6Ap    -1.525452  
       7Ap    -1.389833     8Ap    -1.375718     9Ap    -1.136072  
      10Ap    -1.037854    11Ap    -0.979940    12Ap    -0.940663  
      13Ap    -0.865164    14Ap    -0.861580     1App   -0.827962  
      15Ap    -0.801279     2App   -0.746787    16Ap    -0.727885  
       3App   -0.623837     4App   -0.594405  

    Virtual:                                                              

      17Ap    -0.028354     5App    0.006742    18Ap     0.010696  
      19Ap     0.022301    20Ap     0.050823    21Ap     0.065350  
      22Ap     0.101244    23Ap     0.112890     6App    0.116602  
      24Ap     0.119437     7App    0.147834    25Ap     0.163383  
      26Ap     0.177655    27Ap     0.221160    28Ap     0.251632  
      29Ap     0.318579    30Ap     0.329651    31Ap     0.369770  
       8App    0.470435    32Ap     0.496702    33Ap     0.521258  
       9App    0.533855    34Ap     0.545801    35Ap     0.564847  
      36Ap     0.577658    37Ap     0.696941    38Ap     0.702664  
      10App    0.723510    39Ap     0.729013    40Ap     0.742889  
      41Ap     0.776154    42Ap     0.796190    11App    0.817705  
      12App    0.839143    43Ap     0.862059    44Ap     0.884030  
      45Ap     0.896167    13App    0.926949    46Ap     0.928683  
      47Ap     0.939508    14App    0.959948    48Ap     0.963593  
      15App    0.964104    49Ap     0.974997    50Ap     1.042701  
      16App    1.065702    51Ap     1.084306    52Ap     1.098777  
      53Ap     1.118400    54Ap     1.194979    55Ap     1.212215  
      17App    1.219720    18App    1.288815    19App    1.300613  
      56Ap     1.301549    20App    1.378213    21App    1.397928  
      57Ap     1.405435    58Ap     1.437072    59Ap     1.515062  
      22App    1.618362    23App    1.666608    60Ap     1.746364  
      61Ap     1.790189    24App    1.849564    62Ap     1.882805  
      25App    1.891285    63Ap     1.929687    26App    1.939952  
      64Ap     1.960619    65Ap     1.976931    66Ap     2.006251  
      67Ap     2.013313    27App    2.066018    68Ap     2.093757  
      69Ap     2.106781    70Ap     2.164874    71Ap     2.271348  
      72Ap     2.330506    28App    2.423638    73Ap     2.426276  
      74Ap     2.433447    75Ap     2.503731    76Ap     2.562014  
      29App    2.595301    77Ap     2.641990    30App    2.653000  
      31App    2.686313    32App    2.778331    78Ap     2.801515  
      33App    2.927581    34App    2.972927    79Ap     3.068415  
      35App    3.115653    80Ap     3.138563    81Ap     3.164881  
      82Ap     3.182740    83Ap     3.263685    84Ap     3.358662  
      85Ap     3.386356    86Ap     3.421110    87Ap     3.812168  
      88Ap     3.873018    36App    7.713031    89Ap     7.721981  
      90Ap     7.768701    91Ap     9.177263    37App   10.143644  
      92Ap    10.144402    38App   10.144467    93Ap    10.146897  
      94Ap    10.198915    39App   53.928160    95Ap    53.965354  
      96Ap    54.177217    97Ap   128.416210  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38748256035271

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9390357471203288
    Two-Electron Energy =                 266.1085213024402947
    Total Energy =                       -243.3874825603526801


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.430632112108     5.146337529267     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29166  B =      0.00450  C =      0.00444 [cm^-1]
  Rotational constants: A =   8743.87943  B =    134.95821  C =    133.02249 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3947003475E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52185645729617   -2.43522e+02   1.33792e-02 
   @DF-RHF iter   1:  -243.66290627038700   -1.41050e-01   4.22734e-04 
   @DF-RHF iter   2:  -243.66384083877426   -9.34568e-04   7.48783e-05 DIIS
   @DF-RHF iter   3:  -243.66390438605907   -6.35473e-05   2.75824e-05 DIIS
   @DF-RHF iter   4:  -243.66391383987309   -9.45381e-06   7.07955e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391485787977   -1.01801e-06   1.54463e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391485787986   -8.52651e-14   8.37687e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789519     2Ap   -15.789433     3Ap   -15.787260  
       4Ap   -11.595729     5Ap   -11.440116     6Ap    -1.535207  
       7Ap    -1.400471     8Ap    -1.387148     9Ap    -1.142976  
      10Ap    -1.041998    11Ap    -0.976966    12Ap    -0.938348  
      13Ap    -0.861702    14Ap    -0.858977     1App   -0.826241  
      15Ap    -0.797596     2App   -0.745551    16Ap    -0.727189  
       3App   -0.622279     4App   -0.592864  

    Virtual:                                                              

      17Ap    -0.084331    18Ap    -0.058120    19Ap    -0.055449  
       5App   -0.044056    20Ap    -0.036509    21Ap    -0.028205  
      22Ap    -0.013136     6App   -0.010209    23Ap    -0.007168  
      24Ap     0.005808     7App    0.017847    25Ap     0.040274  
      26Ap     0.044162     8App    0.046180    27Ap     0.052760  
      28Ap     0.056755     9App    0.062937    10App    0.073749  
      29Ap     0.081125    11App    0.090788    30Ap     0.092078  
      31Ap     0.101290    32Ap     0.110550    12App    0.117339  
      33Ap     0.123886    13App    0.125185    34Ap     0.133116  
      35Ap     0.133935    36Ap     0.145789    14App    0.155538  
      37Ap     0.159572    15App    0.161923    38Ap     0.171952  
      39Ap     0.179472    16App    0.185248    40Ap     0.188538  
      41Ap     0.195353    42Ap     0.201853    17App    0.205236  
      43Ap     0.210371    44Ap     0.229224    18App    0.241655  
      45Ap     0.242034    46Ap     0.251074    19App    0.255962  
      47Ap     0.260594    48Ap     0.272159    20App    0.277981  
      49Ap     0.278563    50Ap     0.284905    51Ap     0.306897  
      21App    0.310013    52Ap     0.324774    53Ap     0.327151  
      22App    0.337466    54Ap     0.346087    23App    0.348874  
      55Ap     0.358252    56Ap     0.367487    57Ap     0.374799  
      24App    0.385786    58Ap     0.388157    59Ap     0.394234  
      25App    0.410808    60Ap     0.414979    61Ap     0.420055  
      62Ap     0.437686    63Ap     0.443635    26App    0.446651  
      64Ap     0.453385    65Ap     0.458056    66Ap     0.474038  
      27App    0.484035    67Ap     0.507073    28App    0.516957  
      68Ap     0.523106    69Ap     0.536421    29App    0.546704  
      70Ap     0.556257    30App    0.565657    71Ap     0.570367  
      31App    0.576347    72Ap     0.582224    32App    0.602780  
      73Ap     0.613028    33App    0.616754    74Ap     0.621651  
      34App    0.633351    75Ap     0.643755    76Ap     0.649701  
      35App    0.661406    77Ap     0.661945    78Ap     0.689352  
      79Ap     0.705008    80Ap     0.729925    81Ap     0.737037  
      82Ap     0.743099    36App    0.746747    37App    0.760012  
      83Ap     0.763299    84Ap     0.780797    85Ap     0.789971  
      38App    0.791749    86Ap     0.812888    87Ap     0.828944  
      88Ap     0.868517    89Ap     0.900131    90Ap     0.913268  
      39App    0.929988    91Ap     0.953733    40App    0.961886  
      92Ap     0.972412    93Ap     0.978399    41App    0.982389  
      94Ap     0.991462    95Ap     1.012854    96Ap     1.036830  
      97Ap     1.042338    42App    1.055135    98Ap     1.064095  
      43App    1.066486    44App    1.089323    45App    1.111218  
      99Ap     1.134241   100Ap     1.142911    46App    1.168694  
     101Ap     1.174850    47App    1.210086   102Ap     1.210838  
     103Ap     1.212987    48App    1.240609   104Ap     1.274222  
     105Ap     1.279968    49App    1.292916   106Ap     1.305984  
     107Ap     1.334226    50App    1.370475   108Ap     1.375817  
     109Ap     1.386144   110Ap     1.405202   111Ap     1.450561  
     112Ap     1.467422   113Ap     1.503515   114Ap     1.514343  
      51App    1.523631    52App    1.549976   115Ap     1.567504  
     116Ap     1.597873   117Ap     1.622039   118Ap     1.634327  
      53App    1.640908   119Ap     1.668066    54App    1.679563  
      55App    1.717836   120Ap     1.735780   121Ap     1.840115  
      56App    1.845455    57App    1.850626    58App    1.857113  
     122Ap     1.857134   123Ap     1.858687    59App    1.858901  
     124Ap     1.879256    60App    1.887173   125Ap     1.895945  
      61App    1.916979   126Ap     1.930667   127Ap     1.937998  
     128Ap     1.941729   129Ap     1.973000    62App    1.979115  
     130Ap     1.992487   131Ap     2.008409   132Ap     2.025952  
     133Ap     2.047007   134Ap     2.103892    63App    2.174095  
      64App    2.192101   135Ap     2.198897    65App    2.205743  
     136Ap     2.237583   137Ap     2.255432   138Ap     2.290660  
     139Ap     2.327846   140Ap     2.385103   141Ap     2.438016  
     142Ap     2.455974   143Ap     2.530299    66App    2.554560  
      67App    2.603728   144Ap     2.628072    68App    2.689204  
     145Ap     2.785730   146Ap     2.815063   147Ap     2.859367  
      69App    2.884176   148Ap     2.885408   149Ap     2.913951  
     150Ap     2.930130   151Ap     2.971758    70App    2.992265  
      71App    3.002716   152Ap     3.030015   153Ap     3.050531  
      72App    3.070081   154Ap     3.083580    73App    3.138638  
      74App    3.158229   155Ap     3.158273    75App    3.186798  
     156Ap     3.212758   157Ap     3.244901   158Ap     3.266102  
      76App    3.287497   159Ap     3.290041    77App    3.296327  
      78App    3.302741    79App    3.325722   160Ap     3.335714  
     161Ap     3.344881    80App    3.352098   162Ap     3.363460  
     163Ap     3.416340   164Ap     3.428713   165Ap     3.465085  
      81App    3.486868    82App    3.522366   166Ap     3.552091  
     167Ap     3.567857   168Ap     3.586557    83App    3.590462  
      84App    3.629301   169Ap     3.639182    85App    3.658130  
     170Ap     3.666858   171Ap     3.695856    86App    3.735383  
     172Ap     3.741436   173Ap     3.803788    87App    3.822710  
     174Ap     3.876337    88App    3.901630   175Ap     3.932376  
      89App    3.933448   176Ap     3.951349    90App    4.017994  
     177Ap     4.036739    91App    4.042900   178Ap     4.048346  
     179Ap     4.093698    92App    4.124602   180Ap     4.145556  
      93App    4.179514   181Ap     4.188430    94App    4.206935  
     182Ap     4.208787    95App    4.216272   183Ap     4.233872  
      96App    4.241727   184Ap     4.257238   185Ap     4.279348  
      97App    4.289956   186Ap     4.312056    98App    4.348452  
     187Ap     4.366122    99App    4.389246   188Ap     4.430105  
     189Ap     4.432987   100App    4.454407   190Ap     4.466321  
     191Ap     4.504561   192Ap     4.532729   193Ap     4.563597  
     194Ap     4.580459   195Ap     4.607249   196Ap     4.631758  
     101App    4.671500   197Ap     4.722983   198Ap     4.825275  
     199Ap     4.876613   200Ap     4.918315   201Ap     4.943884  
     202Ap     4.955627   102App    4.970542   103App    4.984634  
     203Ap     4.994450   104App    5.015069   204Ap     5.035700  
     105App    5.039806   106App    5.083954   205Ap     5.110240  
     107App    5.146462   108App    5.202139   206Ap     5.244311  
     109App    5.271215   207Ap     5.275066   208Ap     5.341806  
     209Ap     5.385488   110App    5.396107   111App    5.399173  
     210Ap     5.457105   211Ap     5.496359   112App    5.516191  
     212Ap     5.556249   213Ap     5.570318   113App    5.571419  
     114App    5.610476   214Ap     5.634994   215Ap     5.672914  
     115App    5.744175   216Ap     5.775233   116App    5.795705  
     217Ap     5.820312   117App    5.851438   118App    5.867059  
     218Ap     5.884410   219Ap     5.941258   220Ap     5.991938  
     119App    6.013016   221Ap     6.033331   120App    6.085163  
     222Ap     6.108093   223Ap     6.152000   224Ap     6.171908  
     225Ap     6.323018   226Ap     6.443494   227Ap     6.602628  
     228Ap     6.736262   229Ap     6.817049   230Ap     6.973584  
     231Ap     7.058685   232Ap     7.133030   233Ap     7.176361  
     234Ap     7.318593   121App   10.021326   235Ap    10.032084  
     122App   10.078199   236Ap    10.078547   123App   10.078661  
     237Ap    10.082755   124App   10.089679   238Ap    10.099986  
     239Ap    10.107924   240Ap    10.163779   125App   12.557140  
     241Ap    12.562295   126App   12.570828   242Ap    12.604014  
     243Ap    12.657092   244Ap    17.015830   245Ap    24.418572  
     246Ap    24.734505   247Ap    34.018512   248Ap    34.091212  
     249Ap    34.548299   127App   84.012551   250Ap    84.022684  
     251Ap    84.125478   252Ap    88.216936   253Ap   288.984588  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391485787986

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987517877950722
    Two-Electron Energy =                 266.3918050455878870
    Total Energy =                       -243.6639148578798313



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5626      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5626      Z:     0.0000     Total:     0.5627

  Dipole Moment: [D]
     X:     0.0252      Y:     1.4301      Z:     0.0000     Total:     1.4303


*** tstop() called on g1 at Wed Mar 13 12:56:29 2019
Module time:
	user time   =      91.27 seconds =       1.52 minutes
	system time =       0.71 seconds =       0.01 minutes
	total time  =         29 seconds =       0.48 minutes
Total time:
	user time   =    3415.10 seconds =      56.92 minutes
	system time =      36.11 seconds =       0.60 minutes
	total time  =       1174 seconds =      19.57 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:56:29 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639148578798597 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392911077377388 [Eh]
	 Opposite-Spin Energy      =      -0.8067766618045722 [Eh]
	 Correlation Energy        =      -1.0460677695423111 [Eh]
	 Total Energy              =    -244.7099826274221641 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797637025792463 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681319941654866 [Eh]
	 SCS Correlation Energy    =      -1.0478956967447328 [Eh]
	 SCS Total Energy          =    -244.7118105546246056 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:56:33 2019
Module time:
	user time   =      10.72 seconds =       0.18 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3425.82 seconds =      57.10 minutes
	system time =      36.48 seconds =       0.61 minutes
	total time  =       1178 seconds =      19.63 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70998262742216)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:56:33 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.430632112108     5.146337529267     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29166  B =      0.00450  C =      0.00444 [cm^-1]
  Rotational constants: A =   8743.87943  B =    134.95821  C =    133.02249 [MHz]
  Nuclear repulsion =  298.054996068639980

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7755953474E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41242675468538   -2.88412e+02   2.57323e-01 
   @DF-RHF iter   1:  -427.08292388961502   -1.38670e+02   2.49687e-01 
   @DF-RHF iter   2:  -412.64377288111211    1.44392e+01   2.05663e-01 DIIS
   @DF-RHF iter   3:  -493.56964954370653   -8.09259e+01   1.38194e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -467.69759273186855    2.58721e+01   9.99011e-02 DIIS
   @DF-RHF iter   5:  -514.92373813921824   -4.72261e+01   8.61566e-02 DIIS
   @DF-RHF iter   6:  -530.18873245117629   -1.52650e+01   4.73848e-02 DIIS
   @DF-RHF iter   7:  -539.81489461743627   -9.62616e+00   1.60098e-02 DIIS
   @DF-RHF iter   8:  -540.20887218654264   -3.93978e-01   4.33694e-03 DIIS
   @DF-RHF iter   9:  -540.22781294907566   -1.89408e-02   2.25646e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.23769398044567   -9.88103e-03   3.47656e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.23769900990339   -5.02946e-06   3.94020e-08 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.23769900991101   -7.61702e-12   1.30646e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.686109     2Ap   -15.672486     3Ap   -15.655104  
       4Ap   -11.481219     5Ap   -11.359579     6Ap    -7.566152  
       7Ap    -5.415621     8Ap    -5.414108     1App   -5.413788  
       9Ap    -2.109258    10Ap    -2.108817     2App   -2.108483  
       3App   -2.106930    11Ap    -2.106915    12Ap    -1.407762  
      13Ap    -1.276354    14Ap    -1.248584    15Ap    -1.036628  
      16Ap    -0.923392    17Ap    -0.860960    18Ap    -0.815760  
      19Ap    -0.746597    20Ap    -0.733691     4App   -0.722918  
      21Ap    -0.712188    22Ap    -0.695719     5App   -0.641215  
      23Ap    -0.639125     6App   -0.500124     7App   -0.482085  
      24Ap    -0.237504    25Ap    -0.230657     8App   -0.229576  

    Virtual:                                                              

      26Ap     0.094069    27Ap     0.118713     9App    0.122945  
      28Ap     0.153061    29Ap     0.179599    30Ap     0.201584  
      10App    0.201864    31Ap     0.217198    32Ap     0.245951  
      33Ap     0.299530    34Ap     0.335828    35Ap     0.431674  
      36Ap     0.440544    37Ap     0.483046    11App    0.561083  
      38Ap     0.574107    39Ap     0.601864    40Ap     0.628728  
      12App    0.645046    41Ap     0.659753    42Ap     0.679730  
      13App    0.700035    43Ap     0.702751    44Ap     0.716956  
      45Ap     0.731335    46Ap     0.756875    14App    0.761637  
      47Ap     0.764919    15App    0.765019    48Ap     0.789124  
      49Ap     0.796082    16App    0.810511    50Ap     0.811240  
      51Ap     0.833525    52Ap     0.855353    53Ap     0.901941  
      54Ap     0.936033    17App    0.939131    18App    0.964348  
      55Ap     1.001612    56Ap     1.034562    19App    1.035071  
      57Ap     1.072137    58Ap     1.154450    59Ap     1.236928  
      60Ap     1.250424    61Ap     1.311582    20App    1.312997  
      21App    1.411047    62Ap     1.418525    22App    1.438498  
      23App    1.501265    63Ap     1.515787    24App    1.517347  
      64Ap     1.557350    65Ap     1.611297    25App    1.703336  
      26App    1.764961    66Ap     1.865043    67Ap     1.924596  
      27App    1.950310    68Ap     1.979029    28App    2.004225  
      69Ap     2.040858    70Ap     2.070466    29App    2.071542  
      71Ap     2.082919    72Ap     2.125781    73Ap     2.137027  
      30App    2.162888    74Ap     2.200733    75Ap     2.226846  
      76Ap     2.272526    77Ap     2.387357    78Ap     2.427592  
      31App    2.515087    79Ap     2.550595    80Ap     2.566723  
      81Ap     2.609081    82Ap     2.670839    32App    2.713612  
      83Ap     2.761611    33App    2.780758    34App    2.810493  
      35App    2.885034    84Ap     2.894505    36App    3.039384  
      37App    3.094063    85Ap     3.165071    38App    3.210330  
      86Ap     3.235082    87Ap     3.278517    88Ap     3.312423  
      89Ap     3.383394    90Ap     3.492795    91Ap     3.513382  
      92Ap     3.533031    93Ap     3.933388    94Ap     3.996993  
      39App   19.298631    95Ap    19.319787    96Ap    19.438565  
      97Ap    56.574640  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.23769900991101

   => Energetics <=

    Nuclear Repulsion Energy =            298.0549960686399800
    One-Electron Energy =               -1439.8945723287454257
    Two-Electron Energy =                 601.6018772501943204
    Total Energy =                       -540.2376990099110117


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.430632112108     5.146337529267     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29166  B =      0.00450  C =      0.00444 [cm^-1]
  Rotational constants: A =   8743.87943  B =    134.95821  C =    133.02249 [MHz]
  Nuclear repulsion =  298.054996068639980

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.3947003475E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.37666964931009   -5.40377e+02   1.34348e-02 
   @DF-RHF iter   1:  -540.52738365859148   -1.50714e-01   4.46914e-04 
   @DF-RHF iter   2:  -540.52903851619010   -1.65486e-03   8.91091e-05 DIIS
   @DF-RHF iter   3:  -540.52918598168480   -1.47465e-04   3.65158e-05 DIIS
   @DF-RHF iter   4:  -540.52920709256466   -2.11109e-05   1.04309e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.52921126592673   -4.17336e-06   1.21917e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.52921126592923   -2.50111e-12   1.08220e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.682800     2Ap   -15.668763     3Ap   -15.651912  
       4Ap   -11.476294     5Ap   -11.350803     6Ap    -7.586453  
       7Ap    -5.435132     8Ap    -5.434460     1App   -5.434298  
       9Ap    -2.129141    10Ap    -2.128913     2App   -2.128722  
       3App   -2.127952    11Ap    -2.127943    12Ap    -1.417698  
      13Ap    -1.287305    14Ap    -1.260579    15Ap    -1.043058  
      16Ap    -0.927556    17Ap    -0.858396    18Ap    -0.813828  
      19Ap    -0.744522    20Ap    -0.733626    21Ap    -0.727647  
       4App   -0.720904    22Ap    -0.691908     5App   -0.639178  
      23Ap    -0.636905     6App   -0.499091     7App   -0.480576  
      24Ap    -0.253895    25Ap    -0.246745     8App   -0.245648  

    Virtual:                                                              

      26Ap     0.014365    27Ap     0.037608    28Ap     0.057825  
      29Ap     0.080295    30Ap     0.084947     9App    0.086768  
      10App    0.100862    31Ap     0.106594    11App    0.106696  
      32Ap     0.110484    33Ap     0.120557    12App    0.137929  
      34Ap     0.151388    35Ap     0.156843    36Ap     0.171453  
      13App    0.171957    37Ap     0.181264    14App    0.197187  
      38Ap     0.201855    15App    0.211470    39Ap     0.215793  
      40Ap     0.220970    41Ap     0.228249    16App    0.234367  
      42Ap     0.243096    43Ap     0.252315    17App    0.259674  
      44Ap     0.261588    45Ap     0.265800    18App    0.269144  
      46Ap     0.282814    47Ap     0.289273    19App    0.291713  
      48Ap     0.304295    49Ap     0.315995    20App    0.320288  
      50Ap     0.323098    51Ap     0.326888    21App    0.341303  
      52Ap     0.344568    22App    0.347517    53Ap     0.355134  
      54Ap     0.366315    55Ap     0.371991    23App    0.377329  
      56Ap     0.379757    24App    0.401038    57Ap     0.407354  
      58Ap     0.417258    59Ap     0.422108    25App    0.426530  
      60Ap     0.429898    26App    0.433887    61Ap     0.445625  
      62Ap     0.451417    27App    0.465432    63Ap     0.470824  
      64Ap     0.480002    28App    0.489437    65Ap     0.495762  
      66Ap     0.501112    67Ap     0.506295    68Ap     0.521979  
      69Ap     0.526086    29App    0.532279    30App    0.546639  
      70Ap     0.548041    71Ap     0.553739    72Ap     0.567019  
      73Ap     0.572281    74Ap     0.592910    31App    0.594450  
      32App    0.600055    33App    0.607111    75Ap     0.615296  
      76Ap     0.621407    77Ap     0.637395    34App    0.639332  
      78Ap     0.644865    79Ap     0.658570    35App    0.663895  
      80Ap     0.680394    81Ap     0.684470    36App    0.699874  
      82Ap     0.717241    83Ap     0.727154    37App    0.743990  
      84Ap     0.750919    38App    0.756784    85Ap     0.789791  
      86Ap     0.818204    87Ap     0.824376    39App    0.841102  
      88Ap     0.846785    89Ap     0.865589    40App    0.874952  
      90Ap     0.886302    91Ap     0.894636    41App    0.894792  
      92Ap     0.914263    93Ap     0.947108    94Ap     0.981929  
      95Ap     0.996678    96Ap     1.013172    97Ap     1.022414  
      42App    1.031184    98Ap     1.058759    43App    1.070252  
      99Ap     1.089427   100Ap     1.094337    44App    1.099505  
     101Ap     1.122635   102Ap     1.145241   103Ap     1.157970  
      45App    1.162481   104Ap     1.171098    46App    1.177898  
     105Ap     1.186943    47App    1.193815    48App    1.211124  
     106Ap     1.240210   107Ap     1.261989    49App    1.264907  
      50App    1.267783   108Ap     1.268869   109Ap     1.272884  
      51App    1.285912   110Ap     1.291063    52App    1.299910  
     111Ap     1.307806    53App    1.329140   112Ap     1.332237  
      54App    1.348751   113Ap     1.358989   114Ap     1.371261  
      55App    1.396902   115Ap     1.397218   116Ap     1.413724  
     117Ap     1.449498    56App    1.476720   118Ap     1.480287  
     119Ap     1.498913   120Ap     1.524994   121Ap     1.556723  
     122Ap     1.567604    57App    1.582699   123Ap     1.600360  
     124Ap     1.618314   125Ap     1.630476    58App    1.649237  
      59App    1.666459   126Ap     1.679198   127Ap     1.700768  
     128Ap     1.725552   129Ap     1.733290    60App    1.738798  
     130Ap     1.773087   131Ap     1.776688    61App    1.795876  
      62App    1.822474   132Ap     1.828131    63App    1.911249  
     133Ap     1.918559    64App    1.927401   134Ap     1.955566  
      65App    1.970059   135Ap     1.981735    66App    2.009779  
     136Ap     2.016583   137Ap     2.034470   138Ap     2.079091  
      67App    2.091751   139Ap     2.106270   140Ap     2.119080  
     141Ap     2.143642   142Ap     2.160541   143Ap     2.232396  
      68App    2.271670   144Ap     2.356701   145Ap     2.434853  
     146Ap     2.497740   147Ap     2.544814   148Ap     2.570645  
     149Ap     2.636872    69App    2.680640    70App    2.725768  
     150Ap     2.728752    71App    2.793031   151Ap     2.904344  
     152Ap     2.921545    72App    2.977272   153Ap     2.978974  
     154Ap     2.998532   155Ap     3.015563   156Ap     3.034936  
     157Ap     3.076531    73App    3.082375    74App    3.116283  
     158Ap     3.143191   159Ap     3.161899    75App    3.182942  
     160Ap     3.202734    76App    3.233569    77App    3.257773  
     161Ap     3.273087    78App    3.300119   162Ap     3.316934  
     163Ap     3.361807   164Ap     3.377418    79App    3.395821  
     165Ap     3.403667    80App    3.413925    81App    3.423974  
     166Ap     3.442533    82App    3.448123   167Ap     3.466935  
      83App    3.476652   168Ap     3.484786   169Ap     3.523744  
     170Ap     3.537224   171Ap     3.574802    84App    3.575530  
      85App    3.628352   172Ap     3.628962    86App    3.629189  
     173Ap     3.639781    87App    3.641778    88App    3.647057  
     174Ap     3.658530   175Ap     3.662928   176Ap     3.685102  
     177Ap     3.704089    89App    3.710155   178Ap     3.711352  
      90App    3.734880   179Ap     3.752821    91App    3.753385  
     180Ap     3.775118   181Ap     3.807196    92App    3.836507  
     182Ap     3.855394   183Ap     3.912477    93App    3.936064  
     184Ap     3.975302    94App    4.025053   185Ap     4.040469  
      95App    4.058126   186Ap     4.058205    96App    4.123377  
     187Ap     4.154080   188Ap     4.162171    97App    4.172814  
     189Ap     4.206123    98App    4.236198   190Ap     4.277220  
      99App    4.278060   191Ap     4.319327   192Ap     4.324663  
     100App    4.325344   101App    4.343303   193Ap     4.360734  
     102App    4.375179   103App    4.397989   194Ap     4.409338  
     195Ap     4.438604   104App    4.464199   196Ap     4.483532  
     105App    4.494475   197Ap     4.538221   198Ap     4.546030  
     106App    4.547005   199Ap     4.573690   200Ap     4.623024  
     201Ap     4.650609   202Ap     4.676758   203Ap     4.690244  
     204Ap     4.716806   205Ap     4.736685   107App    4.764324  
     206Ap     4.836757   207Ap     4.931789   208Ap     4.954506  
     209Ap     5.000869   210Ap     5.024320   211Ap     5.057710  
     212Ap     5.084132   108App    5.095310   109App    5.107368  
     213Ap     5.114341   110App    5.124434   111App    5.150253  
     214Ap     5.167037   112App    5.212182   215Ap     5.228399  
     113App    5.258728   114App    5.305718   216Ap     5.355642  
     115App    5.368817   217Ap     5.388819   218Ap     5.461767  
     219Ap     5.489857   116App    5.510803   117App    5.513399  
     220Ap     5.560559   221Ap     5.606181   118App    5.627273  
     119App    5.661471   222Ap     5.666205   223Ap     5.686038  
     120App    5.717816   224Ap     5.735554   225Ap     5.783209  
     121App    5.865386   226Ap     5.886555   122App    5.914536  
     227Ap     5.935335   123App    5.952124   124App    5.986236  
     228Ap     5.988271   229Ap     6.067491   230Ap     6.107389  
     125App    6.139290   231Ap     6.153169   126App    6.202815  
     232Ap     6.217904   233Ap     6.264916   234Ap     6.298703  
     235Ap     6.444106   236Ap     6.557121   237Ap     6.721925  
     238Ap     6.856211   239Ap     6.942087   240Ap     7.098684  
     241Ap     7.184048   242Ap     7.258842   243Ap     7.303791  
     244Ap     7.440844   245Ap    24.537000   246Ap    24.824870  
     247Ap    34.140733   248Ap    34.209650   249Ap    34.668994  
     127App   35.377838   250Ap    35.386412   251Ap    35.475641  
     252Ap    43.732166   253Ap   118.857457  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52921126592923

   => Energetics <=

    Nuclear Repulsion Energy =            298.0549960686399800
    One-Electron Energy =               -1439.9831143317255737
    Two-Electron Energy =                 601.3989069971564732
    Total Energy =                       -540.5292112659292343



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -67.5876      Y:   243.1292      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    69.8937      Y:  -250.8770      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.3062      Y:    -7.7478      Z:     0.0000     Total:     8.0837

  Dipole Moment: [D]
     X:     5.8616      Y:   -19.6930      Z:     0.0000     Total:    20.5468


*** tstop() called on g1 at Wed Mar 13 12:57:08 2019
Module time:
	user time   =     104.09 seconds =       1.73 minutes
	system time =       1.04 seconds =       0.02 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =    3529.92 seconds =      58.83 minutes
	system time =      37.52 seconds =       0.63 minutes
	total time  =       1213 seconds =      20.22 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:57:08 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5292112659292343 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4538171600331898 [Eh]
	 Opposite-Spin Energy      =      -1.1907246124558299 [Eh]
	 Correlation Energy        =      -1.6445417724890197 [Eh]
	 Total Energy              =    -542.1737530384182264 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1512723866777299 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4288695349469960 [Eh]
	 SCS Correlation Energy    =      -1.5801419216247259 [Eh]
	 SCS Total Energy          =    -542.1093531875540066 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:57:13 2019
Module time:
	user time   =      13.99 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3543.91 seconds =      59.07 minutes
	system time =      37.95 seconds =       0.63 minutes
	total time  =       1218 seconds =      20.30 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17375303841823)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046946832383        0.000000000000        0.000000000000
        2     -542.173753038418      -79.572098946053      -79.572098946053

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.0   -79.572099
Molecule: Setting geometry variable R to 3.100000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:57:13 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.481966749179     5.232155680242     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29078  B =      0.00435  C =      0.00429 [cm^-1]
  Rotational constants: A =   8717.47640  B =    130.36872  C =    128.55581 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7762709492E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97057787142973   -3.09706e+01   2.50987e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -166.42662257605929   -1.35456e+02   2.76482e-01 
   @DF-RHF iter   2:  -290.14556439491651   -1.23719e+02   1.53345e-01 DIIS
   @DF-RHF iter   3:  -295.24307652821108   -5.09751e+00   3.17766e-02 DIIS
   @DF-RHF iter   4:  -296.68281718029829   -1.43974e+00   7.53669e-03 DIIS
   @DF-RHF iter   5:  -296.72403902238574   -4.12218e-02   1.38608e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72639785094606   -2.35883e-03   1.70369e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72639908429073   -1.23334e-06   1.82425e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72639908429272   -1.98952e-12   7.47210e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.436828     2Ap    -5.285350     3Ap    -5.285155  
       1App   -5.285099     4Ap    -1.978883     5Ap    -1.978835  
       2App   -1.978782     3App   -1.978572     6Ap    -1.978568  
       7Ap    -0.583628     4App   -0.105193     8Ap    -0.105076  
       9Ap    -0.104269  

    Virtual:                                                              

      10Ap     0.166525    11Ap     0.238504    12Ap     0.246393  
       5App    0.310239    13Ap     0.325335    14Ap     0.329068  
      15Ap     0.372102    16Ap     0.419675    17Ap     0.467147  
      18Ap     0.477768     6App    0.488802    19Ap     0.552573  
      20Ap     0.582730     7App    0.594607    21Ap     0.622708  
      22Ap     0.677861    23Ap     0.711216     8App    0.723066  
      24Ap     0.741670     9App    0.783075    25Ap     0.799865  
      10App    0.824041    26Ap     0.828170    27Ap     0.848858  
      28Ap     0.851297    29Ap     0.875224    11App    0.889909  
      30Ap     0.889921    12App    0.890336    31Ap     0.904040  
      13App    0.942818    32Ap     0.981725    33Ap     1.026129  
      34Ap     1.047835    35Ap     1.121705    36Ap     1.180680  
      37Ap     1.235339    38Ap     1.318221    39Ap     1.358132  
      14App    1.594793    40Ap     1.667813    41Ap     1.757912  
      42Ap     1.802832    43Ap     1.832449    44Ap     1.853251  
      45Ap     1.880354    46Ap     1.934765    15App    2.013281  
      47Ap     2.028762    48Ap     2.144514    16App    2.149158  
      49Ap     2.174421    17App    2.175002    18App    2.222147  
      19App    2.252625    50Ap     2.268840    20App    2.286343  
      51Ap     2.332527    52Ap     2.361854    21App    2.390558  
      53Ap     2.424539    54Ap     2.443033    55Ap     2.478183  
      22App    2.478990    56Ap     2.506425    23App    2.547226  
      57Ap     2.661526    58Ap     2.725781    59Ap     2.749118  
      24App    2.781882    60Ap     2.807152    61Ap     2.925377  
      25App    2.930666    26App    2.953968    62Ap     3.048441  
      63Ap     3.055651    64Ap     3.142062    27App    3.190890  
      65Ap     3.222491    66Ap     3.277529    67Ap     3.303177  
      68Ap     3.342984    69Ap     3.431938    70Ap     3.515017  
      28App    3.515470    71Ap     3.583072    72Ap     3.659347  
      73Ap     3.955058    29App    4.017080    30App    4.039643  
      31App    4.083657    32App    4.126412    33App    4.177479  
      34App    4.207976    35App    4.298576    74Ap     4.345449  
      75Ap     4.384102    36App    4.441441    76Ap     4.460262  
      37App    4.461207    77Ap     4.519495    78Ap     4.686298  
      79Ap     4.853365    80Ap     4.950042    81Ap     5.068798  
      82Ap     5.118535    38App    5.241344    83Ap     5.269192  
      84Ap     5.493987    85Ap     5.897866    86Ap     6.280496  
      87Ap     6.299764    88Ap     6.405163    89Ap     6.417479  
      39App   19.426723    90Ap    19.445107    91Ap    19.523317  
      92Ap    19.566006    93Ap    19.736144    94Ap    26.747928  
      95Ap    26.910991    96Ap    27.015371    97Ap    56.696297  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72639908429272

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2843245201785294
    Two-Electron Energy =                 228.5579254358858350
    Total Energy =                       -296.7263990842926660


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.481966749179     5.232155680242     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29078  B =      0.00435  C =      0.00429 [cm^-1]
  Rotational constants: A =   8717.47640  B =    130.36872  C =    128.55581 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4067860173E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73090592051773   -2.96731e+02   1.20855e-03 
   @DF-RHF iter   1:  -296.74241957940455   -1.15137e-02   1.59674e-04 
   @DF-RHF iter   2:  -296.74345612547773   -1.03655e-03   4.97216e-05 DIIS
   @DF-RHF iter   3:  -296.74359654024749   -1.40415e-04   1.23178e-05 DIIS
   @DF-RHF iter   4:  -296.74360043438065   -3.89413e-06   4.35453e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74360105248365   -6.18103e-07   2.70739e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74360105248343    2.27374e-13   2.23115e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464657     2Ap    -5.312842     1App   -5.312841  
       3Ap    -5.312840     4Ap    -2.006743     2App   -2.006741  
       5Ap    -2.006740     6Ap    -2.006736     3App   -2.006736  
       7Ap    -0.607723     4App   -0.126121     8Ap    -0.126106  
       9Ap    -0.126074  

    Virtual:                                                              

      10Ap     0.111644    11Ap     0.159347    12Ap     0.166476  
       5App    0.183169    13Ap     0.184961    14Ap     0.186430  
       6App    0.202900    15Ap     0.220939    16Ap     0.225258  
      17Ap     0.229399    18Ap     0.245728     7App    0.261834  
       8App    0.285088    19Ap     0.287163    20Ap     0.294811  
      21Ap     0.303969    22Ap     0.313606    23Ap     0.325789  
       9App    0.327260    10App    0.335847    24Ap     0.342885  
      25Ap     0.347688    11App    0.353152    26Ap     0.358061  
      27Ap     0.368326    12App    0.382121    28Ap     0.386798  
      13App    0.389064    29Ap     0.396316    30Ap     0.420569  
      31Ap     0.421578    14App    0.425886    32Ap     0.430028  
      33Ap     0.451324    34Ap     0.453556    15App    0.458765  
      35Ap     0.462567    16App    0.474578    36Ap     0.475479  
      17App    0.480499    37Ap     0.504792    18App    0.509145  
      38Ap     0.517508    39Ap     0.530151    40Ap     0.540952  
      19App    0.543777    20App    0.548959    41Ap     0.554339  
      42Ap     0.558422    43Ap     0.571883    21App    0.573876  
      44Ap     0.581388    45Ap     0.593532    46Ap     0.599123  
      22App    0.618305    47Ap     0.621700    48Ap     0.631510  
      23App    0.637584    49Ap     0.645325    50Ap     0.649696  
      51Ap     0.678663    24App    0.686962    52Ap     0.691346  
      53Ap     0.695659    54Ap     0.704758    25App    0.707287  
      26App    0.720378    55Ap     0.727422    27App    0.737213  
      56Ap     0.741564    28App    0.753318    57Ap     0.766949  
      29App    0.770935    58Ap     0.776945    59Ap     0.783481  
      30App    0.795102    60Ap     0.799459    61Ap     0.806594  
      31App    0.819287    62Ap     0.825633    63Ap     0.836686  
      64Ap     0.862843    65Ap     0.872080    32App    0.879969  
      66Ap     0.896728    67Ap     0.905502    68Ap     0.913415  
      33App    0.920607    34App    0.932273    69Ap     0.938367  
      70Ap     0.981844    71Ap     1.013295    72Ap     1.021741  
      35App    1.023172    73Ap     1.032341    74Ap     1.065730  
      75Ap     1.101481    76Ap     1.107702    36App    1.127366  
      77Ap     1.128506    78Ap     1.172657    79Ap     1.234466  
      80Ap     1.242059    81Ap     1.313077    37App    1.331137  
      82Ap     1.357563    38App    1.381054    39App    1.387287  
      83Ap     1.387386    40App    1.390697    84Ap     1.391844  
      85Ap     1.406821    41App    1.418368    42App    1.422876  
      86Ap     1.429302    87Ap     1.434134    43App    1.454090  
      88Ap     1.460992    89Ap     1.471175    90Ap     1.488906  
      44App    1.496961    91Ap     1.506960    45App    1.509635  
      92Ap     1.529443    46App    1.533922    93Ap     1.536402  
      94Ap     1.559882    95Ap     1.587470    47App    1.599667  
      96Ap     1.599918    97Ap     1.606835    48App    1.623076  
      98Ap     1.624361    99Ap     1.657210    49App    1.662511  
     100Ap     1.665261    50App    1.685988   101Ap     1.693491  
      51App    1.701949   102Ap     1.703374    52App    1.718453  
     103Ap     1.719404   104Ap     1.731263   105Ap     1.742008  
      53App    1.751505   106Ap     1.759282   107Ap     1.794826  
      54App    1.812190   108Ap     1.820751   109Ap     1.832628  
     110Ap     1.857580   111Ap     1.869311   112Ap     1.882430  
      55App    1.906073   113Ap     1.918686   114Ap     1.944680  
      56App    1.946074   115Ap     1.959662   116Ap     2.029104  
      57App    2.029643    58App    2.032251   117Ap     2.041833  
      59App    2.049368   118Ap     2.068036   119Ap     2.088058  
     120Ap     2.122521   121Ap     2.143430    60App    2.167309  
     122Ap     2.207184   123Ap     2.248866    61App    2.254743  
     124Ap     2.259890    62App    2.279170   125Ap     2.393356  
     126Ap     2.412496    63App    2.469135   127Ap     2.487596  
      64App    2.496763   128Ap     2.510763   129Ap     2.570445  
     130Ap     2.606517   131Ap     2.617785    65App    2.691140  
     132Ap     2.710745    66App    2.762002   133Ap     2.805679  
     134Ap     2.870119   135Ap     2.956696   136Ap     2.997421  
     137Ap     3.150096   138Ap     3.202402   139Ap     3.206938  
     140Ap     3.323785   141Ap     3.371543   142Ap     3.570624  
     143Ap     3.617371    67App    3.703496    68App    3.749278  
     144Ap     3.749517    69App    3.750449   145Ap     3.758099  
     146Ap     3.760638    70App    3.764614    71App    3.783323  
     147Ap     3.786358   148Ap     3.803155    72App    3.838823  
     149Ap     3.908830    73App    3.923314    74App    3.952009  
      75App    3.967605   150Ap     3.971798    76App    4.000664  
      77App    4.006949   151Ap     4.042806    78App    4.101026  
      79App    4.101845   152Ap     4.125701   153Ap     4.131009  
     154Ap     4.158436   155Ap     4.221782    80App    4.257287  
     156Ap     4.272625   157Ap     4.279194   158Ap     4.300876  
     159Ap     4.324236    81App    4.337115    82App    4.408102  
     160Ap     4.427025    83App    4.440394   161Ap     4.469685  
      84App    4.480147   162Ap     4.486937   163Ap     4.539223  
      85App    4.573378   164Ap     4.578618   165Ap     4.627216  
      86App    4.667673    87App    4.681780   166Ap     4.684014  
     167Ap     4.705107    88App    4.715339   168Ap     4.719751  
      89App    4.745224   169Ap     4.771324    90App    4.779167  
     170Ap     4.795497    91App    4.797821   171Ap     4.815311  
     172Ap     4.835066    92App    4.872745   173Ap     4.877808  
     174Ap     4.891703    93App    4.896274    94App    4.912207  
     175Ap     4.929586    95App    4.935983    96App    4.944293  
     176Ap     4.959955    97App    4.966224   177Ap     4.972027  
     178Ap     4.979377    98App    4.995473    99App    5.006052  
     179Ap     5.021512   180Ap     5.058862   181Ap     5.071813  
     100App    5.094196   182Ap     5.094520   183Ap     5.119968  
     184Ap     5.132022   101App    5.155897   185Ap     5.162063  
     102App    5.207663   186Ap     5.240181   187Ap     5.274395  
     188Ap     5.292333   103App    5.305770   189Ap     5.332609  
     190Ap     5.356274   191Ap     5.395601   192Ap     5.464213  
     193Ap     5.500423   104App    5.511281   194Ap     5.528660  
     195Ap     5.584694   196Ap     5.625127   197Ap     5.658915  
     198Ap     5.716828   199Ap     5.817120   200Ap     5.875622  
     201Ap     5.904651   202Ap     5.948424   203Ap     5.987183  
     105App    5.996846   106App    6.116409   204Ap     6.130503  
     205Ap     6.231366   206Ap     6.252910   107App    6.270792  
     108App    6.353351   207Ap     6.386993   109App    6.429013  
     110App    6.494209   111App    6.524284   208Ap     6.532148  
     112App    6.563153   209Ap     6.606174   210Ap     6.658650  
     113App    6.661409   114App    6.807179   211Ap     6.817172  
     212Ap     6.822242   115App    6.842576   213Ap     6.969442  
     214Ap     7.019598   116App    7.091365   215Ap     7.141846  
     216Ap     7.174869   117App    7.261972   118App    7.350260  
     217Ap     7.366181   119App    7.371423   120App    7.418470  
     121App    7.474413   122App    7.480093   218Ap     7.492099  
     123App    7.570737   124App    7.619544   219Ap     7.649236  
     220Ap     7.729656   125App    7.776520   221Ap     7.887261  
     126App    7.921804   222Ap     7.954909   223Ap     7.989196  
     224Ap     8.095736   225Ap     8.147577   226Ap     8.224822  
     227Ap     8.367230   228Ap     8.426217   229Ap     8.742629  
     230Ap     8.796064   231Ap     8.878035   232Ap     8.920788  
     233Ap     8.988906   234Ap     9.496396   235Ap     9.515703  
     236Ap     9.573988   237Ap     9.617800   238Ap     9.861387  
     239Ap     9.885441   240Ap    11.504063   241Ap    11.717627  
     242Ap    14.994183   243Ap    15.041055   244Ap    15.408904  
     127App   35.499329   245Ap    35.506852   246Ap    35.583763  
     247Ap    43.832477   248Ap    67.419896   249Ap    67.584816  
     250Ap    94.751879   251Ap    94.823200   252Ap    95.305980  
     253Ap   118.973807  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74360105248343

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6414022068144050
    Two-Electron Energy =                 227.8978011543309776
    Total Energy =                       -296.7436010524834273



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -70.0128      Y:   247.1835      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    72.8137      Y:  -257.0723      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.8010      Y:    -9.8887      Z:     0.0000     Total:    10.2778

  Dipole Moment: [D]
     X:     7.1193      Y:   -25.1346      Z:     0.0000     Total:    26.1235


*** tstop() called on g1 at Wed Mar 13 12:57:41 2019
Module time:
	user time   =      81.48 seconds =       1.36 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =    3625.81 seconds =      60.43 minutes
	system time =      38.47 seconds =       0.64 minutes
	total time  =       1246 seconds =      20.77 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:57:41 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436010524834273 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2119840711791525 [Eh]
	 Opposite-Spin Energy      =      -0.3811811152358180 [Eh]
	 Correlation Energy        =      -0.5931651864149705 [Eh]
	 Total Energy              =    -297.3367662388984058 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706613570597175 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4574173382829816 [Eh]
	 SCS Correlation Energy    =      -0.5280786953426991 [Eh]
	 SCS Total Energy          =    -297.2716797478261128 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:57:45 2019
Module time:
	user time   =       9.70 seconds =       0.16 minutes
	system time =       0.30 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3635.51 seconds =      60.59 minutes
	system time =      38.77 seconds =       0.65 minutes
	total time  =       1250 seconds =      20.83 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33676623889841)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:57:45 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.481966749179     5.232155680242     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29078  B =      0.00435  C =      0.00429 [cm^-1]
  Rotational constants: A =   8717.47640  B =    130.36872  C =    128.55581 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7762709492E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09122214723260   -2.41091e+02   8.26480e-02 
   @DF-RHF iter   1:  -243.22965284828493   -2.13843e+00   1.03475e-02 
   @DF-RHF iter   2:  -243.36112585914648   -1.31473e-01   4.27390e-03 DIIS
   @DF-RHF iter   3:  -243.38502450366354   -2.38986e-02   1.01870e-03 DIIS
   @DF-RHF iter   4:  -243.38729266396308   -2.26816e-03   2.55724e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38746915781141   -1.76494e-04   8.29831e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38746915965766   -1.84625e-09   4.53420e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793847     2Ap   -15.792113     3Ap   -15.792015  
       4Ap   -11.601081     5Ap   -11.447492     6Ap    -1.525452  
       7Ap    -1.389833     8Ap    -1.375718     9Ap    -1.136072  
      10Ap    -1.037854    11Ap    -0.979939    12Ap    -0.940659  
      13Ap    -0.865164    14Ap    -0.861580     1App   -0.827962  
      15Ap    -0.801279     2App   -0.746787    16Ap    -0.727885  
       3App   -0.623838     4App   -0.594405  

    Virtual:                                                              

      17Ap    -0.028013     5App    0.006756    18Ap     0.010675  
      19Ap     0.022411    20Ap     0.051248    21Ap     0.065433  
      22Ap     0.100116    23Ap     0.112990     6App    0.116605  
      24Ap     0.119500     7App    0.149987    25Ap     0.163175  
      26Ap     0.176882    27Ap     0.220876    28Ap     0.245010  
      29Ap     0.318148    30Ap     0.328976    31Ap     0.369527  
       8App    0.470434    32Ap     0.496702    33Ap     0.521068  
       9App    0.533846    34Ap     0.545675    35Ap     0.564850  
      36Ap     0.577538    37Ap     0.696954    38Ap     0.702546  
      10App    0.723510    39Ap     0.728626    40Ap     0.742858  
      41Ap     0.776067    42Ap     0.794325    11App    0.817723  
      12App    0.839201    43Ap     0.857969    44Ap     0.884257  
      45Ap     0.899286    13App    0.926995    46Ap     0.929390  
      47Ap     0.940706    14App    0.962593    48Ap     0.966048  
      15App    0.966495    49Ap     0.974318    50Ap     1.036857  
      16App    1.067965    51Ap     1.083620    52Ap     1.096803  
      53Ap     1.118356    54Ap     1.194773    55Ap     1.201775  
      17App    1.219702    18App    1.288679    19App    1.300478  
      56Ap     1.300943    20App    1.378169    21App    1.397894  
      57Ap     1.405054    58Ap     1.436689    59Ap     1.515045  
      22App    1.618362    23App    1.666605    60Ap     1.745822  
      61Ap     1.789573    24App    1.849561    62Ap     1.882703  
      25App    1.891283    63Ap     1.929297    26App    1.939936  
      64Ap     1.958857    65Ap     1.976688    66Ap     2.004996  
      67Ap     2.013111    27App    2.066018    68Ap     2.093749  
      69Ap     2.106615    70Ap     2.164843    71Ap     2.271239  
      72Ap     2.330496    28App    2.423638    73Ap     2.425799  
      74Ap     2.433103    75Ap     2.503519    76Ap     2.561920  
      29App    2.595290    77Ap     2.640975    30App    2.652938  
      31App    2.686308    32App    2.778317    78Ap     2.801514  
      33App    2.927574    34App    2.972917    79Ap     3.068323  
      35App    3.115653    80Ap     3.138510    81Ap     3.164843  
      82Ap     3.182650    83Ap     3.263037    84Ap     3.356658  
      85Ap     3.386294    86Ap     3.420812    87Ap     3.811831  
      88Ap     3.873014    36App    7.715499    89Ap     7.723277  
      90Ap     7.769273    91Ap     9.174630    37App   10.146294  
      92Ap    10.147004    38App   10.147067    93Ap    10.148693  
      94Ap    10.190204    39App   53.930359    95Ap    53.962465  
      96Ap    54.168825    97Ap   128.406951  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38746915965766

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9390510062490875
    Two-Electron Energy =                 266.1085499622640782
    Total Energy =                       -243.3874691596576554


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.481966749179     5.232155680242     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29078  B =      0.00435  C =      0.00429 [cm^-1]
  Rotational constants: A =   8717.47640  B =    130.36872  C =    128.55581 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4067860173E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52186521921215   -2.43522e+02   1.33781e-02 
   @DF-RHF iter   1:  -243.66290493218793   -1.41040e-01   4.22739e-04 
   @DF-RHF iter   2:  -243.66384002823074   -9.35096e-04   7.48893e-05 DIIS
   @DF-RHF iter   3:  -243.66390363143202   -6.36032e-05   2.75879e-05 DIIS
   @DF-RHF iter   4:  -243.66391309244821   -9.46102e-06   7.08393e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391411209915   -1.01965e-06   1.54710e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391411209923   -8.52651e-14   6.58068e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789519     2Ap   -15.789433     3Ap   -15.787261  
       4Ap   -11.595728     5Ap   -11.440116     6Ap    -1.535207  
       7Ap    -1.400471     8Ap    -1.387148     9Ap    -1.142976  
      10Ap    -1.041998    11Ap    -0.976966    12Ap    -0.938348  
      13Ap    -0.861702    14Ap    -0.858976     1App   -0.826241  
      15Ap    -0.797596     2App   -0.745551    16Ap    -0.727188  
       3App   -0.622279     4App   -0.592864  

    Virtual:                                                              

      17Ap    -0.084415    18Ap    -0.057799    19Ap    -0.055439  
       5App   -0.043298    20Ap    -0.036420    21Ap    -0.027797  
      22Ap    -0.013106     6App   -0.010350    23Ap    -0.007526  
      24Ap     0.005256     7App    0.017787    25Ap     0.039698  
      26Ap     0.043924     8App    0.046227    27Ap     0.051895  
      28Ap     0.056969     9App    0.062571    10App    0.074181  
      29Ap     0.080913    11App    0.091292    30Ap     0.092232  
      31Ap     0.101307    32Ap     0.110527    12App    0.117739  
      33Ap     0.123775    13App    0.125163    34Ap     0.133234  
      35Ap     0.134722    36Ap     0.145555    14App    0.155032  
      37Ap     0.158568    15App    0.160205    38Ap     0.171686  
      39Ap     0.178912    16App    0.184685    40Ap     0.187935  
      41Ap     0.193727    42Ap     0.201771    17App    0.203973  
      43Ap     0.209542    44Ap     0.229010    18App    0.240603  
      45Ap     0.242647    46Ap     0.246860    19App    0.255820  
      47Ap     0.260183    48Ap     0.271731    20App    0.277443  
      49Ap     0.278058    50Ap     0.283621    51Ap     0.306636  
      21App    0.309646    52Ap     0.323970    53Ap     0.326608  
      22App    0.337220    54Ap     0.345518    23App    0.348227  
      55Ap     0.358149    56Ap     0.366917    57Ap     0.374298  
      24App    0.385274    58Ap     0.387019    59Ap     0.394043  
      25App    0.410442    60Ap     0.413669    61Ap     0.419788  
      62Ap     0.436161    63Ap     0.442704    26App    0.446122  
      64Ap     0.451521    65Ap     0.456732    66Ap     0.473049  
      27App    0.483189    67Ap     0.505198    28App    0.516619  
      68Ap     0.519020    69Ap     0.535242    29App    0.546362  
      70Ap     0.556015    30App    0.567635    71Ap     0.571497  
      31App    0.575842    72Ap     0.582019    32App    0.605014  
      73Ap     0.613055    33App    0.614743    74Ap     0.621322  
      34App    0.630625    75Ap     0.642313    76Ap     0.647045  
      35App    0.660676    77Ap     0.661072    78Ap     0.687972  
      79Ap     0.703889    80Ap     0.727263    81Ap     0.737421  
      82Ap     0.742482    36App    0.746171    37App    0.759754  
      83Ap     0.763206    84Ap     0.780337    85Ap     0.788638  
      38App    0.790773    86Ap     0.812115    87Ap     0.828581  
      88Ap     0.868351    89Ap     0.899594    90Ap     0.912962  
      39App    0.929588    91Ap     0.953040    40App    0.961735  
      92Ap     0.968294    93Ap     0.977351    41App    0.981917  
      94Ap     0.989011    95Ap     1.011762    96Ap     1.035823  
      97Ap     1.042173    42App    1.055110    98Ap     1.063450  
      43App    1.066234    44App    1.089264    45App    1.111037  
      99Ap     1.132781   100Ap     1.140258    46App    1.168391  
     101Ap     1.174610   102Ap     1.201977    47App    1.209619  
     103Ap     1.211139    48App    1.240429   104Ap     1.273897  
     105Ap     1.284984    49App    1.292272   106Ap     1.306466  
     107Ap     1.335488    50App    1.370033   108Ap     1.376008  
     109Ap     1.387037   110Ap     1.406080   111Ap     1.450750  
     112Ap     1.464222   113Ap     1.503203   114Ap     1.514415  
      51App    1.522173    52App    1.549750   115Ap     1.568239  
     116Ap     1.598060   117Ap     1.621662   118Ap     1.634222  
      53App    1.640751   119Ap     1.668521    54App    1.679302  
      55App    1.717084   120Ap     1.735735   121Ap     1.839541  
      56App    1.847542    57App    1.850798   122Ap     1.858579  
      58App    1.859303   123Ap     1.860385    59App    1.860580  
     124Ap     1.876876    60App    1.885059   125Ap     1.901879  
      61App    1.916012   126Ap     1.929721   127Ap     1.935879  
     128Ap     1.942725   129Ap     1.968881    62App    1.978825  
     130Ap     1.991022   131Ap     2.007731   132Ap     2.020184  
     133Ap     2.044145   134Ap     2.101996    63App    2.174183  
      64App    2.194445   135Ap     2.199887    65App    2.205709  
     136Ap     2.233572   137Ap     2.253071   138Ap     2.283626  
     139Ap     2.324122   140Ap     2.385102   141Ap     2.432823  
     142Ap     2.455373   143Ap     2.530175    66App    2.553526  
      67App    2.603445   144Ap     2.627538    68App    2.689124  
     145Ap     2.782904   146Ap     2.812558   147Ap     2.853117  
      69App    2.884106   148Ap     2.884693   149Ap     2.909206  
     150Ap     2.928761   151Ap     2.971665    70App    2.992216  
      71App    3.002490   152Ap     3.029665   153Ap     3.049651  
      72App    3.069440   154Ap     3.080164    73App    3.138559  
     155Ap     3.157987    74App    3.158143    75App    3.186681  
     156Ap     3.212102   157Ap     3.244398   158Ap     3.265607  
      76App    3.286787   159Ap     3.289454    77App    3.296096  
      78App    3.302323    79App    3.325684   160Ap     3.335517  
     161Ap     3.343879    80App    3.351985   162Ap     3.363100  
     163Ap     3.416176   164Ap     3.428349   165Ap     3.464857  
      81App    3.486858    82App    3.522262   166Ap     3.550241  
     167Ap     3.567130   168Ap     3.586440    83App    3.590129  
      84App    3.629275   169Ap     3.638995    85App    3.658048  
     170Ap     3.666588   171Ap     3.694763    86App    3.735362  
     172Ap     3.741112   173Ap     3.803425    87App    3.822630  
     174Ap     3.876269    88App    3.901574   175Ap     3.932164  
      89App    3.933312   176Ap     3.951068    90App    4.017944  
     177Ap     4.036270    91App    4.042803   178Ap     4.048239  
     179Ap     4.093367    92App    4.124580   180Ap     4.142740  
      93App    4.179474   181Ap     4.179995    94App    4.206741  
     182Ap     4.208414    95App    4.216183   183Ap     4.231793  
      96App    4.241539   184Ap     4.253333   185Ap     4.278010  
      97App    4.289831   186Ap     4.310739    98App    4.348180  
     187Ap     4.364359    99App    4.389014   188Ap     4.429912  
     189Ap     4.432593   100App    4.454337   190Ap     4.465993  
     191Ap     4.504530   192Ap     4.532056   193Ap     4.563524  
     194Ap     4.580177   195Ap     4.607006   196Ap     4.631611  
     101App    4.671430   197Ap     4.720068   198Ap     4.824980  
     199Ap     4.873955   200Ap     4.917966   201Ap     4.943843  
     202Ap     4.952198   102App    4.970105   103App    4.984368  
     203Ap     4.992789   104App    5.014955   204Ap     5.032851  
     105App    5.039787   106App    5.083047   205Ap     5.109812  
     107App    5.146006   108App    5.202103   206Ap     5.243939  
     109App    5.271152   207Ap     5.274734   208Ap     5.341047  
     209Ap     5.385266   110App    5.395781   111App    5.399132  
     210Ap     5.456947   211Ap     5.496269   112App    5.516146  
     212Ap     5.556109   213Ap     5.569685   113App    5.571377  
     114App    5.610443   214Ap     5.634700   215Ap     5.672737  
     115App    5.744156   216Ap     5.775078   116App    5.795640  
     217Ap     5.820269   117App    5.851360   118App    5.867013  
     218Ap     5.884380   219Ap     5.940856   220Ap     5.991151  
     119App    6.012995   221Ap     6.033189   120App    6.085157  
     222Ap     6.107809   223Ap     6.151886   224Ap     6.171100  
     225Ap     6.322628   226Ap     6.442991   227Ap     6.601913  
     228Ap     6.735846   229Ap     6.816588   230Ap     6.972578  
     231Ap     7.056335   232Ap     7.131135   233Ap     7.175833  
     234Ap     7.318578   121App   10.023841   235Ap    10.033158  
     122App   10.080778   236Ap    10.081097   123App   10.081140  
     237Ap    10.083823   124App   10.090596   238Ap    10.100373  
     239Ap    10.110351   240Ap    10.144451   125App   12.559633  
     241Ap    12.563769   126App   12.571265   242Ap    12.601440  
     243Ap    12.653477   244Ap    16.996754   245Ap    24.417995  
     246Ap    24.734484   247Ap    34.017814   248Ap    34.089988  
     249Ap    34.547290   127App   84.015148   250Ap    84.023949  
     251Ap    84.113005   252Ap    88.193410   253Ap   288.968414  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391411209923

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987593907292194
    Two-Electron Energy =                 266.3918133943026305
    Total Energy =                       -243.6639141120992349



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5626      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5626      Z:     0.0000     Total:     0.5627

  Dipole Moment: [D]
     X:     0.0252      Y:     1.4301      Z:     0.0000     Total:     1.4303


*** tstop() called on g1 at Wed Mar 13 12:58:17 2019
Module time:
	user time   =      92.79 seconds =       1.55 minutes
	system time =       0.77 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    3728.31 seconds =      62.14 minutes
	system time =      39.54 seconds =       0.66 minutes
	total time  =       1282 seconds =      21.37 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:58:17 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639141120992349 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392894742956753 [Eh]
	 Opposite-Spin Energy      =      -0.8067700146189731 [Eh]
	 Correlation Energy        =      -1.0460594889146484 [Eh]
	 Total Energy              =    -244.7099736010138713 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797631580985584 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681240175427677 [Eh]
	 SCS Correlation Energy    =      -1.0478871756413262 [Eh]
	 SCS Total Energy          =    -244.7118012877405704 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:58:20 2019
Module time:
	user time   =      11.00 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    3739.31 seconds =      62.32 minutes
	system time =      39.89 seconds =       0.66 minutes
	total time  =       1285 seconds =      21.42 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70997360101387)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:58:20 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.481966749179     5.232155680242     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29078  B =      0.00435  C =      0.00429 [cm^-1]
  Rotational constants: A =   8717.47640  B =    130.36872  C =    128.55581 [MHz]
  Nuclear repulsion =  296.031397947649680

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7762709492E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41745461656546   -2.88417e+02   2.56486e-01 
   @DF-RHF iter   1:  -426.53270171388033   -1.38115e+02   2.49435e-01 
   @DF-RHF iter   2:  -412.56693877203418    1.39658e+01   2.06673e-01 DIIS
   @DF-RHF iter   3:  -493.76794803699096   -8.12010e+01   1.36407e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -467.70539377504855    2.60626e+01   9.91979e-02 DIIS
   @DF-RHF iter   5:  -514.37703460350679   -4.66716e+01   8.76585e-02 DIIS
   @DF-RHF iter   6:  -522.26646384559103   -7.88943e+00   6.04214e-02 DIIS
   @DF-RHF iter   7:  -539.78122027762959   -1.75148e+01   1.67195e-02 DIIS
   @DF-RHF iter   8:  -540.20003960468091   -4.18819e-01   5.17938e-03 DIIS
   @DF-RHF iter   9:  -540.22779576682592   -2.77562e-02   2.02245e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.23506963285786   -7.27387e-03   2.30139e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.23507146728332   -1.83443e-06   9.41703e-09 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.23507146728286    4.54747e-13   3.45543e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.688415     2Ap   -15.675210     3Ap   -15.659008  
       4Ap   -11.484087     5Ap   -11.361213     6Ap    -7.563191  
       7Ap    -5.412641     8Ap    -5.411135     1App   -5.410848  
       9Ap    -2.106263    10Ap    -2.105819     2App   -2.105520  
       3App   -2.103969    11Ap    -2.103957    12Ap    -1.410465  
      13Ap    -1.278913    14Ap    -1.251722    15Ap    -1.038662  
      16Ap    -0.925914    17Ap    -0.863744    18Ap    -0.818661  
      19Ap    -0.749094    20Ap    -0.736710     4App   -0.725062  
      21Ap    -0.709351    22Ap    -0.698092     5App   -0.643558  
      23Ap    -0.640805     6App   -0.502685     7App   -0.485074  
      24Ap    -0.233950    25Ap    -0.227682     8App   -0.226720  

    Virtual:                                                              

      26Ap     0.092200    27Ap     0.117027     9App    0.120323  
      28Ap     0.150758    29Ap     0.177219    30Ap     0.199613  
      10App    0.200346    31Ap     0.213608    32Ap     0.242518  
      33Ap     0.294794    34Ap     0.333278    35Ap     0.428765  
      36Ap     0.438179    37Ap     0.480599    11App    0.559425  
      38Ap     0.573609    39Ap     0.599733    40Ap     0.626440  
      12App    0.642678    41Ap     0.657200    42Ap     0.677409  
      13App    0.702812    43Ap     0.703045    44Ap     0.716708  
      45Ap     0.733493    46Ap     0.760174    14App    0.764863  
      47Ap     0.767828    15App    0.767927    48Ap     0.786627  
      49Ap     0.792011    50Ap     0.802086    16App    0.808956  
      51Ap     0.831635    52Ap     0.850477    53Ap     0.898332  
      54Ap     0.932531    17App    0.936527    18App    0.960970  
      55Ap     0.998875    56Ap     1.032144    19App    1.032595  
      57Ap     1.067663    58Ap     1.144091    59Ap     1.233900  
      60Ap     1.240372    61Ap     1.308835    20App    1.311193  
      21App    1.408332    62Ap     1.415223    22App    1.434853  
      23App    1.498191    63Ap     1.513117    24App    1.514498  
      64Ap     1.554271    65Ap     1.609340    25App    1.701821  
      26App    1.762941    66Ap     1.862189    67Ap     1.920324  
      27App    1.948423    68Ap     1.977055    28App    2.001576  
      69Ap     2.038525    70Ap     2.066699    29App    2.068205  
      71Ap     2.080552    72Ap     2.123124    73Ap     2.132018  
      30App    2.160933    74Ap     2.198192    75Ap     2.223802  
      76Ap     2.270082    77Ap     2.384637    78Ap     2.425624  
      31App    2.513330    79Ap     2.547812    80Ap     2.562622  
      81Ap     2.606701    82Ap     2.668316    32App    2.710859  
      83Ap     2.757772    33App    2.777615    34App    2.807528  
      35App    2.882651    84Ap     2.892686    36App    3.036852  
      37App    3.091118    85Ap     3.163098    38App    3.208425  
      86Ap     3.233071    87Ap     3.275952    88Ap     3.308962  
      89Ap     3.380034    90Ap     3.487775    91Ap     3.509925  
      92Ap     3.530217    93Ap     3.930085    94Ap     3.993982  
      39App   19.301305    95Ap    19.319597    96Ap    19.435458  
      97Ap    56.570014  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.23507146728286

   => Energetics <=

    Nuclear Repulsion Energy =            296.0313979476496797
    One-Electron Energy =               -1435.8166564884456875
    Two-Electron Energy =                 599.5501870735130296
    Total Energy =                       -540.2350714672828644


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.481966749179     5.232155680242     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.29078  B =      0.00435  C =      0.00429 [cm^-1]
  Rotational constants: A =   8717.47640  B =    130.36872  C =    128.55581 [MHz]
  Nuclear repulsion =  296.031397947649680

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4067860173E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.37405033721188   -5.40374e+02   1.35181e-02 
   @DF-RHF iter   1:  -540.52496803004215   -1.50918e-01   4.47516e-04 
   @DF-RHF iter   2:  -540.52664127730952   -1.67325e-03   8.92893e-05 DIIS
   @DF-RHF iter   3:  -540.52679055337455   -1.49276e-04   3.65005e-05 DIIS
   @DF-RHF iter   4:  -540.52681177066461   -2.12173e-05   1.04148e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.52681595331751   -4.18265e-06   1.26524e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.52681595332160   -4.09273e-12   1.09951e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.685052     2Ap   -15.671344     3Ap   -15.655641  
       4Ap   -11.479057     5Ap   -11.352430     6Ap    -7.584129  
       7Ap    -5.432817     8Ap    -5.432121     1App   -5.431972  
       9Ap    -2.126816    10Ap    -2.126580     2App   -2.126406  
       3App   -2.125611    11Ap    -2.125604    12Ap    -1.420307  
      13Ap    -1.289763    14Ap    -1.263599    15Ap    -1.045044  
      16Ap    -0.930001    17Ap    -0.861069    18Ap    -0.816620  
      19Ap    -0.746709    20Ap    -0.735320    21Ap    -0.726641  
       4App   -0.722998    22Ap    -0.694303     5App   -0.641469  
      23Ap    -0.638579     6App   -0.501595     7App   -0.483422  
      24Ap    -0.250790    25Ap    -0.244217     8App   -0.243250  

    Virtual:                                                              

      26Ap     0.013079    27Ap     0.036265    28Ap     0.056417  
      29Ap     0.079281    30Ap     0.083749     9App    0.086252  
      10App    0.099308    11App    0.106013    31Ap     0.107065  
      32Ap     0.110372    33Ap     0.119709    12App    0.136363  
      34Ap     0.149794    35Ap     0.155514    36Ap     0.169749  
      13App    0.170226    37Ap     0.179474    14App    0.195690  
      38Ap     0.199903    15App    0.210252    39Ap     0.214229  
      40Ap     0.218626    41Ap     0.226173    16App    0.234409  
      42Ap     0.243414    43Ap     0.250396    17App    0.258496  
      44Ap     0.259603    45Ap     0.264241    18App    0.267392  
      46Ap     0.281753    47Ap     0.287362    19App    0.289428  
      48Ap     0.302653    49Ap     0.313249    20App    0.317902  
      50Ap     0.322711    51Ap     0.325171    21App    0.339761  
      52Ap     0.342654    22App    0.345242    53Ap     0.352946  
      54Ap     0.364745    55Ap     0.370212    23App    0.375484  
      56Ap     0.377422    24App    0.399160    57Ap     0.406049  
      58Ap     0.415468    59Ap     0.420148    25App    0.425376  
      60Ap     0.428424    26App    0.432022    61Ap     0.444104  
      62Ap     0.449524    27App    0.464132    63Ap     0.468824  
      64Ap     0.478873    28App    0.489733    65Ap     0.495619  
      66Ap     0.499347    67Ap     0.504619    68Ap     0.519893  
      69Ap     0.524123    29App    0.529499    70Ap     0.544218  
      30App    0.544472    71Ap     0.550848    72Ap     0.566180  
      73Ap     0.569815    74Ap     0.591295    31App    0.591659  
      32App    0.599911    33App    0.609079    75Ap     0.612213  
      76Ap     0.618855    77Ap     0.631389    34App    0.637108  
      78Ap     0.643146    79Ap     0.660578    35App    0.661625  
      80Ap     0.676022    81Ap     0.681276    36App    0.695410  
      82Ap     0.715836    83Ap     0.722768    37App    0.739226  
      84Ap     0.748620    38App    0.753470    85Ap     0.787125  
      86Ap     0.815026    87Ap     0.821861    39App    0.838662  
      88Ap     0.844489    89Ap     0.863447    40App    0.872491  
      90Ap     0.883512    91Ap     0.891580    41App    0.891786  
      92Ap     0.910525    93Ap     0.944319    94Ap     0.977163  
      95Ap     0.987167    96Ap     1.008438    97Ap     1.019400  
      42App    1.029106    98Ap     1.056346    43App    1.068063  
      99Ap     1.082525   100Ap     1.090706    44App    1.096800  
     101Ap     1.120130   102Ap     1.140813   103Ap     1.155533  
      45App    1.160527   104Ap     1.167737    46App    1.175786  
     105Ap     1.179782    47App    1.191158    48App    1.209269  
     106Ap     1.237995   107Ap     1.259731    49App    1.266740  
      50App    1.270035   108Ap     1.270908   109Ap     1.272126  
      51App    1.283456   110Ap     1.292386    52App    1.296415  
     111Ap     1.306856    53App    1.326529   112Ap     1.341577  
      54App    1.346742   113Ap     1.357439   114Ap     1.370866  
      55App    1.393879   115Ap     1.395944   116Ap     1.411429  
     117Ap     1.448721    56App    1.474371   118Ap     1.478460  
     119Ap     1.496704   120Ap     1.523828   121Ap     1.555178  
     122Ap     1.568980    57App    1.584887   123Ap     1.599451  
     124Ap     1.615877   125Ap     1.627285    58App    1.645614  
      59App    1.663572   126Ap     1.679399   127Ap     1.697050  
     128Ap     1.723019   129Ap     1.730423    60App    1.736870  
     130Ap     1.755233   131Ap     1.771553    61App    1.793050  
      62App    1.819654   132Ap     1.825887    63App    1.913480  
     133Ap     1.919441    64App    1.927070   134Ap     1.952016  
      65App    1.967447   135Ap     1.978289    66App    2.006668  
     136Ap     2.008230   137Ap     2.031546   138Ap     2.072807  
      67App    2.089017   139Ap     2.103543   140Ap     2.114270  
     141Ap     2.136287   142Ap     2.155646   143Ap     2.227840  
      68App    2.269746   144Ap     2.353824   145Ap     2.430676  
     146Ap     2.495318   147Ap     2.539220   148Ap     2.567565  
     149Ap     2.634488    69App    2.676817    70App    2.722605  
     150Ap     2.726158    71App    2.790811   151Ap     2.901382  
     152Ap     2.917759   153Ap     2.973054    72App    2.975456  
     154Ap     2.995412   155Ap     3.013097   156Ap     3.029220  
     157Ap     3.074183    73App    3.080741    74App    3.113689  
     158Ap     3.140454   159Ap     3.158735    75App    3.179879  
     160Ap     3.197634    76App    3.231784    77App    3.255673  
     161Ap     3.270419    78App    3.297460   162Ap     3.314258  
     163Ap     3.358593   164Ap     3.374488    79App    3.392993  
     165Ap     3.400687    80App    3.411061    81App    3.421005  
     166Ap     3.439907    82App    3.445338   167Ap     3.465051  
      83App    3.473320   168Ap     3.483023   169Ap     3.521679  
     170Ap     3.534659   171Ap     3.572312    84App    3.573948  
      85App    3.630621   172Ap     3.631204    86App    3.631278  
      87App    3.638768   173Ap     3.640506    88App    3.647070  
     174Ap     3.658730   175Ap     3.670400   176Ap     3.681532  
     177Ap     3.689778   178Ap     3.705650    89App    3.706767  
      90App    3.732604   179Ap     3.749295    91App    3.751467  
     180Ap     3.772644   181Ap     3.803387    92App    3.834454  
     182Ap     3.851506   183Ap     3.909776    93App    3.933620  
     184Ap     3.973315    94App    4.022237   185Ap     4.037977  
      95App    4.055133   186Ap     4.055658    96App    4.121213  
     187Ap     4.150852   188Ap     4.159223    97App    4.169485  
     189Ap     4.203465    98App    4.233677   190Ap     4.273838  
      99App    4.276185   191Ap     4.316753   192Ap     4.322285  
     100App    4.322868   101App    4.340279   193Ap     4.356838  
     102App    4.371683   103App    4.395485   194Ap     4.405140  
     195Ap     4.434989   104App    4.460974   196Ap     4.480366  
     105App    4.492068   197Ap     4.535789   198Ap     4.543399  
     106App    4.545205   199Ap     4.570707   200Ap     4.620356  
     201Ap     4.647605   202Ap     4.673848   203Ap     4.687639  
     204Ap     4.714336   205Ap     4.734192   107App    4.762520  
     206Ap     4.832060   207Ap     4.928948   208Ap     4.941331  
     209Ap     4.993076   210Ap     5.019925   211Ap     5.055107  
     212Ap     5.078222   108App    5.092133   109App    5.104166  
     213Ap     5.108737   110App    5.122110   111App    5.147749  
     214Ap     5.156723   112App    5.208275   215Ap     5.225079  
     113App    5.255778   114App    5.303502   216Ap     5.352959  
     115App    5.366829   217Ap     5.386081   218Ap     5.458065  
     219Ap     5.487169   116App    5.508292   117App    5.510453  
     220Ap     5.558323   221Ap     5.603726   118App    5.624720  
     119App    5.659803   222Ap     5.663490   223Ap     5.682989  
     120App    5.715497   224Ap     5.733202   225Ap     5.780566  
     121App    5.862680   226Ap     5.884056   122App    5.912026  
     227Ap     5.932725   123App    5.949876   124App    5.983387  
     228Ap     5.986149   229Ap     6.064255   230Ap     6.103812  
     125App    6.136124   231Ap     6.150183   126App    6.200172  
     232Ap     6.215268   233Ap     6.262293   234Ap     6.294884  
     235Ap     6.440918   236Ap     6.554004   237Ap     6.718421  
     238Ap     6.853195   239Ap     6.938676   240Ap     7.094809  
     241Ap     7.178907   242Ap     7.253238   243Ap     7.299957  
     244Ap     7.437966   245Ap    24.533710   246Ap    24.823179  
     247Ap    34.137312   248Ap    34.205611   249Ap    34.665108  
     127App   35.380103   250Ap    35.387545   251Ap    35.464490  
     252Ap    43.713171   253Ap   118.854294  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52681595332160

   => Energetics <=

    Nuclear Repulsion Energy =            296.0313979476496797
    One-Electron Energy =               -1435.8938759919501535
    Two-Electron Energy =                 599.3356620909789854
    Total Energy =                       -540.5268159533216021



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -70.0128      Y:   247.1835      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    72.4212      Y:  -255.1353      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.4084      Y:    -7.9518      Z:     0.0000     Total:     8.3085

  Dipole Moment: [D]
     X:     6.1216      Y:   -20.2114      Z:     0.0000     Total:    21.1181


*** tstop() called on g1 at Wed Mar 13 12:58:54 2019
Module time:
	user time   =     104.44 seconds =       1.74 minutes
	system time =       1.02 seconds =       0.02 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    3843.75 seconds =      64.06 minutes
	system time =      40.91 seconds =       0.68 minutes
	total time  =       1319 seconds =      21.98 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:58:54 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5268159533216021 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4534722078836537 [Eh]
	 Opposite-Spin Energy      =      -1.1902807075809838 [Eh]
	 Correlation Energy        =      -1.6437529154646375 [Eh]
	 Total Energy              =    -542.1705688687862903 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1511574026278846 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4283368490971806 [Eh]
	 SCS Correlation Energy    =      -1.5794942517250652 [Eh]
	 SCS Total Energy          =    -542.1063102050466114 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:58:59 2019
Module time:
	user time   =      14.10 seconds =       0.23 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3857.85 seconds =      64.30 minutes
	system time =      41.37 seconds =       0.69 minutes
	total time  =       1324 seconds =      22.07 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17056886878629)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046739839912        0.000000000000        0.000000000000
        2     -542.170568868786      -77.703891994182      -77.703891994182

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.1   -77.703892
Molecule: Setting geometry variable R to 3.200000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:58:59 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.533301386249     5.317973831218     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28992  B =      0.00420  C =      0.00415 [cm^-1]
  Rotational constants: A =   8691.68586  B =    126.00123  C =    124.30170 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7768515669E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.95401494579264   -3.09540e+01   2.49284e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -165.55616251485813   -1.34602e+02   2.77872e-01 
   @DF-RHF iter   2:  -290.14692507960058   -1.24591e+02   1.55571e-01 DIIS
   @DF-RHF iter   3:  -295.23203755663292   -5.08511e+00   3.21247e-02 DIIS
   @DF-RHF iter   4:  -296.68149280114619   -1.44946e+00   7.68547e-03 DIIS
   @DF-RHF iter   5:  -296.72389680848403   -4.24040e-02   1.41285e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72635386255013   -2.45705e-03   1.74523e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72635521307609   -1.35053e-06   1.97626e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72635521307808   -1.98952e-12   7.79255e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.436719     2Ap    -5.285242     3Ap    -5.285043  
       1App   -5.284991     4Ap    -1.978775     5Ap    -1.978725  
       2App   -1.978675     3App   -1.978460     6Ap    -1.978457  
       7Ap    -0.583532     4App   -0.105096     8Ap    -0.104991  
       9Ap    -0.104199  

    Virtual:                                                              

      10Ap     0.165385    11Ap     0.236523    12Ap     0.244991  
       5App    0.309309    13Ap     0.323551    14Ap     0.326404  
      15Ap     0.370460    16Ap     0.417457    17Ap     0.464129  
      18Ap     0.474678     6App    0.486804    19Ap     0.551417  
      20Ap     0.581105     7App    0.593459    21Ap     0.620019  
      22Ap     0.675419    23Ap     0.708596     8App    0.720716  
      24Ap     0.739477     9App    0.781598    25Ap     0.797407  
      10App    0.823620    26Ap     0.826650    27Ap     0.845339  
      28Ap     0.852163    29Ap     0.875068    11App    0.890015  
      30Ap     0.890030    12App    0.890416    31Ap     0.901091  
      13App    0.940804    32Ap     0.973400    33Ap     1.019655  
      34Ap     1.043669    35Ap     1.114846    36Ap     1.178587  
      37Ap     1.226076    38Ap     1.316407    39Ap     1.356435  
      14App    1.593877    40Ap     1.666417    41Ap     1.755649  
      42Ap     1.800024    43Ap     1.830553    44Ap     1.849118  
      45Ap     1.876766    46Ap     1.932936    15App    2.012293  
      47Ap     2.026819    48Ap     2.142996    16App    2.147124  
      17App    2.171390    49Ap     2.171912    18App    2.221077  
      19App    2.251738    50Ap     2.267110    20App    2.284878  
      51Ap     2.328052    52Ap     2.359033    21App    2.387880  
      53Ap     2.422534    54Ap     2.440894    55Ap     2.474562  
      22App    2.477319    56Ap     2.504774    23App    2.544738  
      57Ap     2.659812    58Ap     2.723477    59Ap     2.746689  
      24App    2.779653    60Ap     2.804928    61Ap     2.923270  
      25App    2.928806    26App    2.951474    62Ap     3.045089  
      63Ap     3.051594    64Ap     3.139464    27App    3.189622  
      65Ap     3.219786    66Ap     3.272828    67Ap     3.300945  
      68Ap     3.339508    69Ap     3.430318    70Ap     3.512885  
      28App    3.514483    71Ap     3.581148    72Ap     3.657561  
      73Ap     3.953660    29App    4.014611    30App    4.037126  
      31App    4.081414    32App    4.124467    33App    4.175386  
      34App    4.204873    35App    4.296652    74Ap     4.342495  
      75Ap     4.379572    36App    4.439070    76Ap     4.457905  
      37App    4.459106    77Ap     4.517226    78Ap     4.684163  
      79Ap     4.850564    80Ap     4.947869    81Ap     5.067052  
      82Ap     5.116142    38App    5.240391    83Ap     5.268176  
      84Ap     5.491792    85Ap     5.896089    86Ap     6.278170  
      87Ap     6.296939    88Ap     6.402145    89Ap     6.415232  
      39App   19.426650    90Ap    19.442379    91Ap    19.520558  
      92Ap    19.559082    93Ap    19.735138    94Ap    26.745883  
      95Ap    26.908024    96Ap    27.012057    97Ap    56.689113  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72635521307808

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2869030015098133
    Two-Electron Energy =                 228.5605477884317338
    Total Energy =                       -296.7263552130780795


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.533301386249     5.317973831218     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28992  B =      0.00420  C =      0.00415 [cm^-1]
  Rotational constants: A =   8691.68586  B =    126.00123  C =    124.30170 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4181802745E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73086615086714   -2.96731e+02   1.21211e-03 
   @DF-RHF iter   1:  -296.74242472196801   -1.15586e-02   1.59964e-04 
   @DF-RHF iter   2:  -296.74346348179728   -1.03876e-03   4.97085e-05 DIIS
   @DF-RHF iter   3:  -296.74360404864677   -1.40567e-04   1.19612e-05 DIIS
   @DF-RHF iter   4:  -296.74360783019688   -3.78155e-06   4.30919e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74360842303832   -5.92841e-07   2.59016e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74360842303855   -2.27374e-13   2.14126e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464677     2Ap    -5.312862     1App   -5.312861  
       3Ap    -5.312860     4Ap    -2.006763     2App   -2.006760  
       5Ap    -2.006760     6Ap    -2.006757     3App   -2.006757  
       7Ap    -0.607738     4App   -0.126135     8Ap    -0.126120  
       9Ap    -0.126089  

    Virtual:                                                              

      10Ap     0.110857    11Ap     0.158170    12Ap     0.165521  
       5App    0.183171    13Ap     0.185508    14Ap     0.186389  
       6App    0.202004    15Ap     0.219733    16Ap     0.224041  
      17Ap     0.228216    18Ap     0.244337     7App    0.260816  
       8App    0.283710    19Ap     0.286010    20Ap     0.293506  
      21Ap     0.303104    22Ap     0.312054    23Ap     0.324791  
       9App    0.326558    10App    0.334706    24Ap     0.340345  
      25Ap     0.346992    11App    0.352122    26Ap     0.356671  
      27Ap     0.366684    12App    0.380553    28Ap     0.385670  
      13App    0.387210    29Ap     0.396021    30Ap     0.418655  
      31Ap     0.419522    14App    0.424317    32Ap     0.428344  
      33Ap     0.449881    34Ap     0.452233    15App    0.457186  
      35Ap     0.459841    16App    0.472148    36Ap     0.473859  
      17App    0.479286    37Ap     0.503404    18App    0.507790  
      38Ap     0.514514    39Ap     0.528634    40Ap     0.539504  
      19App    0.542099    20App    0.547435    41Ap     0.551506  
      42Ap     0.556762    43Ap     0.570945    21App    0.571899  
      44Ap     0.579989    45Ap     0.590797    46Ap     0.598225  
      22App    0.616947    47Ap     0.620984    48Ap     0.630628  
      23App    0.636665    49Ap     0.642563    50Ap     0.648452  
      51Ap     0.676298    24App    0.685056    52Ap     0.688636  
      53Ap     0.694688    54Ap     0.704848    25App    0.706631  
      26App    0.720171    55Ap     0.724585    27App    0.735617  
      56Ap     0.740486    28App    0.749082    57Ap     0.761233  
      29App    0.768923    58Ap     0.772731    59Ap     0.781563  
      30App    0.792802    60Ap     0.797188    61Ap     0.804750  
      31App    0.815603    62Ap     0.822890    63Ap     0.832308  
      64Ap     0.860844    65Ap     0.868327    32App    0.876781  
      66Ap     0.894433    67Ap     0.903048    68Ap     0.908830  
      33App    0.918391    34App    0.930153    69Ap     0.936663  
      70Ap     0.978665    71Ap     1.007005    35App    1.018539  
      72Ap     1.019134    73Ap     1.029950    74Ap     1.063347  
      75Ap     1.098036    76Ap     1.105503    77Ap     1.124769  
      36App    1.126267    78Ap     1.162954    79Ap     1.229269  
      80Ap     1.237732    81Ap     1.310802    37App    1.329530  
      82Ap     1.354952    38App    1.380059    83Ap     1.387223  
      39App    1.387235    84Ap     1.389063    40App    1.389759  
      85Ap     1.403535    41App    1.414302    42App    1.421203  
      86Ap     1.425010    87Ap     1.432407    43App    1.452677  
      88Ap     1.464356    89Ap     1.468271    90Ap     1.486588  
      44App    1.495515    91Ap     1.504966    45App    1.507410  
      92Ap     1.526143    46App    1.532132    93Ap     1.536599  
      94Ap     1.557497    95Ap     1.584613    47App    1.597888  
      96Ap     1.598006    97Ap     1.605369    48App    1.620996  
      98Ap     1.624596    99Ap     1.656075    49App    1.660521  
     100Ap     1.663700    50App    1.684304   101Ap     1.692209  
      51App    1.701379   102Ap     1.702511    52App    1.716578  
     103Ap     1.721213   104Ap     1.729091   105Ap     1.738989  
      53App    1.749676   106Ap     1.753577   107Ap     1.790726  
      54App    1.809718   108Ap     1.818914   109Ap     1.827999  
     110Ap     1.858111   111Ap     1.866044   112Ap     1.881722  
      55App    1.904210   113Ap     1.913783   114Ap     1.941592  
      56App    1.944234   115Ap     1.962886   116Ap     2.027210  
      57App    2.027774    58App    2.030957   117Ap     2.040179  
      59App    2.047006   118Ap     2.066102   119Ap     2.083648  
     120Ap     2.113308   121Ap     2.142365    60App    2.165203  
     122Ap     2.202531   123Ap     2.243804    61App    2.251454  
     124Ap     2.251785    62App    2.276817   125Ap     2.389452  
     126Ap     2.409448    63App    2.467397   127Ap     2.483096  
      64App    2.493576   128Ap     2.507782   129Ap     2.568119  
     130Ap     2.600106   131Ap     2.615312    65App    2.688984  
     132Ap     2.706077    66App    2.760384   133Ap     2.803175  
     134Ap     2.867969   135Ap     2.953679   136Ap     2.995089  
     137Ap     3.147670   138Ap     3.200105   139Ap     3.204155  
     140Ap     3.321211   141Ap     3.368333   142Ap     3.567848  
     143Ap     3.614617    67App    3.702604    68App    3.749254  
     144Ap     3.749430    69App    3.750166   145Ap     3.756348  
     146Ap     3.758699    70App    3.762251    71App    3.782294  
     147Ap     3.783866   148Ap     3.799352    72App    3.837473  
     149Ap     3.907759    73App    3.920368    74App    3.950287  
      75App    3.965220   150Ap     3.970628    76App    3.998778  
      77App    4.003979   151Ap     4.041318    78App    4.099672  
      79App    4.100953   152Ap     4.123099   153Ap     4.128472  
     154Ap     4.155966   155Ap     4.219273    80App    4.256006  
     156Ap     4.269439   157Ap     4.276955   158Ap     4.299666  
     159Ap     4.322925    81App    4.335293    82App    4.406211  
     160Ap     4.424518    83App    4.439094   161Ap     4.467520  
      84App    4.478349   162Ap     4.485527   163Ap     4.537584  
      85App    4.571476   164Ap     4.576376   165Ap     4.625461  
      86App    4.666578    87App    4.679748   166Ap     4.681818  
     167Ap     4.702715    88App    4.713262   168Ap     4.718175  
      89App    4.743570   169Ap     4.767522    90App    4.777436  
     170Ap     4.793916    91App    4.795099   171Ap     4.813848  
     172Ap     4.832727    92App    4.871062   173Ap     4.875677  
     174Ap     4.889331    93App    4.894473    94App    4.910617  
     175Ap     4.927124    95App    4.933939    96App    4.941677  
     176Ap     4.957575    97App    4.964333   177Ap     4.969457  
     178Ap     4.976532    98App    4.992285    99App    5.003780  
     179Ap     5.018845   180Ap     5.052925   181Ap     5.066403  
     182Ap     5.080445   100App    5.092912   183Ap     5.115966  
     184Ap     5.129476   101App    5.153119   185Ap     5.160720  
     102App    5.205819   186Ap     5.236390   187Ap     5.272517  
     188Ap     5.288824   103App    5.304373   189Ap     5.329846  
     190Ap     5.353789   191Ap     5.393413   192Ap     5.461994  
     193Ap     5.497949   104App    5.510255   194Ap     5.526620  
     195Ap     5.582413   196Ap     5.620778   197Ap     5.654862  
     198Ap     5.714483   199Ap     5.815193   200Ap     5.873573  
     201Ap     5.902811   202Ap     5.945938   203Ap     5.984559  
     105App    5.995834   106App    6.115216   204Ap     6.125488  
     205Ap     6.229984   206Ap     6.250678   107App    6.269129  
     108App    6.351353   207Ap     6.385126   109App    6.426524  
     110App    6.491887   111App    6.522400   208Ap     6.529654  
     112App    6.561092   209Ap     6.603683   210Ap     6.656618  
     113App    6.658250   114App    6.804484   211Ap     6.814362  
     212Ap     6.820299   115App    6.840348   213Ap     6.967777  
     214Ap     7.017331   116App    7.089998   215Ap     7.140646  
     216Ap     7.172147   117App    7.258981   118App    7.348009  
     217Ap     7.363483   119App    7.369671   120App    7.416628  
     121App    7.471821   122App    7.477418   218Ap     7.490424  
     123App    7.568373   124App    7.617023   219Ap     7.646358  
     220Ap     7.727099   125App    7.775053   221Ap     7.885018  
     126App    7.920866   222Ap     7.953025   223Ap     7.987760  
     224Ap     8.093298   225Ap     8.145439   226Ap     8.222192  
     227Ap     8.365317   228Ap     8.423579   229Ap     8.739545  
     230Ap     8.793389   231Ap     8.875517   232Ap     8.917902  
     233Ap     8.985171   234Ap     9.493811   235Ap     9.513820  
     236Ap     9.571406   237Ap     9.615993   238Ap     9.858247  
     239Ap     9.883090   240Ap    11.503063   241Ap    11.715373  
     242Ap    14.991962   243Ap    15.037994   244Ap    15.405966  
     127App   35.499266   245Ap    35.505851   246Ap    35.573638  
     247Ap    43.814086   248Ap    67.417310   249Ap    67.583697  
     250Ap    94.749044   251Ap    94.819833   252Ap    95.302258  
     253Ap   118.969056  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74360842303855

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6409405427949650
    Two-Electron Energy =                 227.8973321197564132
    Total Energy =                       -296.7436084230385518



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -72.4380      Y:   251.2379      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    75.3360      Y:  -261.2888      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.8980      Y:   -10.0510      Z:     0.0000     Total:    10.4604

  Dipole Moment: [D]
     X:     7.3660      Y:   -25.5471      Z:     0.0000     Total:    26.5878


*** tstop() called on g1 at Wed Mar 13 12:59:30 2019
Module time:
	user time   =      77.39 seconds =       1.29 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =    3935.67 seconds =      65.59 minutes
	system time =      41.90 seconds =       0.70 minutes
	total time  =       1355 seconds =      22.58 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:59:30 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436084230385518 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2119403033489792 [Eh]
	 Opposite-Spin Energy      =      -0.3810469524596666 [Eh]
	 Correlation Energy        =      -0.5929872558086458 [Eh]
	 Total Energy              =    -297.3365956788471749 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706467677829931 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4572563429515999 [Eh]
	 SCS Correlation Energy    =      -0.5279031107345930 [Eh]
	 SCS Total Energy          =    -297.2715115337731504 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:59:34 2019
Module time:
	user time   =       9.80 seconds =       0.16 minutes
	system time =       0.30 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3945.47 seconds =      65.76 minutes
	system time =      42.20 seconds =       0.70 minutes
	total time  =       1359 seconds =      22.65 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33659567884717)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 12:59:34 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.533301386249     5.317973831218     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28992  B =      0.00420  C =      0.00415 [cm^-1]
  Rotational constants: A =   8691.68586  B =    126.00123  C =    124.30170 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7768515669E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09124256998086   -2.41091e+02   8.20792e-02 
   @DF-RHF iter   1:  -243.22964157243456   -2.13840e+00   1.04189e-02 
   @DF-RHF iter   2:  -243.36111458543175   -1.31473e-01   4.34947e-03 DIIS
   @DF-RHF iter   3:  -243.38501304541518   -2.38985e-02   1.01172e-03 DIIS
   @DF-RHF iter   4:  -243.38728120574370   -2.26816e-03   2.55726e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38745770087365   -1.76495e-04   8.29850e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38745770271967   -1.84602e-09   4.53426e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793846     2Ap   -15.792113     3Ap   -15.792005  
       4Ap   -11.601080     5Ap   -11.447492     6Ap    -1.525453  
       7Ap    -1.389833     8Ap    -1.375718     9Ap    -1.136072  
      10Ap    -1.037855    11Ap    -0.979939    12Ap    -0.940656  
      13Ap    -0.865164    14Ap    -0.861581     1App   -0.827964  
      15Ap    -0.801279     2App   -0.746788    16Ap    -0.727885  
       3App   -0.623839     4App   -0.594406  

    Virtual:                                                              

      17Ap    -0.027522     5App    0.006765    18Ap     0.010746  
      19Ap     0.022512    20Ap     0.051641    21Ap     0.065541  
      22Ap     0.099015    23Ap     0.113145     6App    0.116606  
      24Ap     0.119588     7App    0.152068    25Ap     0.163081  
      26Ap     0.176113    27Ap     0.220436    28Ap     0.238906  
      29Ap     0.317767    30Ap     0.328361    31Ap     0.369336  
       8App    0.470433    32Ap     0.496700    33Ap     0.520879  
       9App    0.533839    34Ap     0.545564    35Ap     0.564848  
      36Ap     0.577377    37Ap     0.696967    38Ap     0.702427  
      10App    0.723510    39Ap     0.728226    40Ap     0.742826  
      41Ap     0.775963    42Ap     0.792603    11App    0.817732  
      12App    0.839236    43Ap     0.854898    44Ap     0.884386  
      45Ap     0.902478    13App    0.927022    46Ap     0.930091  
      47Ap     0.941669    14App    0.965130    48Ap     0.968373  
      15App    0.968789    49Ap     0.974020    50Ap     1.030286  
      16App    1.070167    51Ap     1.083141    52Ap     1.095468  
      53Ap     1.118326    54Ap     1.190352    55Ap     1.195549  
      17App    1.219688    18App    1.288580    56Ap     1.300362  
      19App    1.300385    20App    1.378138    21App    1.397869  
      57Ap     1.404809    58Ap     1.436330    59Ap     1.515030  
      22App    1.618362    23App    1.666603    60Ap     1.745387  
      61Ap     1.788999    24App    1.849559    62Ap     1.882619  
      25App    1.891282    63Ap     1.928957    26App    1.939925  
      64Ap     1.957416    65Ap     1.976511    66Ap     2.004057  
      67Ap     2.013010    27App    2.066018    68Ap     2.093730  
      69Ap     2.106501    70Ap     2.164821    71Ap     2.271105  
      72Ap     2.330484    28App    2.423638    73Ap     2.425163  
      74Ap     2.432756    75Ap     2.503259    76Ap     2.561836  
      29App    2.595281    77Ap     2.639877    30App    2.652893  
      31App    2.686303    32App    2.778307    78Ap     2.801512  
      33App    2.927569    34App    2.972909    79Ap     3.068235  
      35App    3.115653    80Ap     3.138462    81Ap     3.164805  
      82Ap     3.182576    83Ap     3.262409    84Ap     3.354591  
      85Ap     3.386243    86Ap     3.420551    87Ap     3.811478  
      88Ap     3.872999    36App    7.717880    89Ap     7.724526  
      90Ap     7.769174    91Ap     9.171937    37App   10.148822  
      92Ap    10.149482    38App   10.149545    93Ap    10.150562  
      94Ap    10.183039    39App   53.932555    95Ap    53.959833  
      96Ap    54.157933    97Ap   128.397985  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38745770271967

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9390451545017413
    Two-Electron Energy =                 266.1085555674546868
    Total Energy =                       -243.3874577027197006


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.533301386249     5.317973831218     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28992  B =      0.00420  C =      0.00415 [cm^-1]
  Rotational constants: A =   8691.68586  B =    126.00123  C =    124.30170 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4181802745E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52187624476591   -2.43522e+02   1.33769e-02 
   @DF-RHF iter   1:  -243.66290366104241   -1.41027e-01   4.22740e-04 
   @DF-RHF iter   2:  -243.66383917875601   -9.35518e-04   7.48976e-05 DIIS
   @DF-RHF iter   3:  -243.66390282577248   -6.36470e-05   2.75922e-05 DIIS
   @DF-RHF iter   4:  -243.66391229232994   -9.46656e-06   7.08720e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391331321495   -1.02089e-06   1.54885e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391331321501   -5.68434e-14   8.24525e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789519     2Ap   -15.789433     3Ap   -15.787261  
       4Ap   -11.595727     5Ap   -11.440116     6Ap    -1.535207  
       7Ap    -1.400470     8Ap    -1.387148     9Ap    -1.142976  
      10Ap    -1.041997    11Ap    -0.976965    12Ap    -0.938348  
      13Ap    -0.861701    14Ap    -0.858976     1App   -0.826241  
      15Ap    -0.797595     2App   -0.745551    16Ap    -0.727188  
       3App   -0.622279     4App   -0.592863  

    Virtual:                                                              

      17Ap    -0.084497    18Ap    -0.057495    19Ap    -0.055428  
       5App   -0.042528    20Ap    -0.036312    21Ap    -0.027368  
      22Ap    -0.013077     6App   -0.010491    23Ap    -0.007856  
      24Ap     0.004718     7App    0.017729    25Ap     0.039066  
      26Ap     0.043670     8App    0.046268    27Ap     0.051066  
      28Ap     0.057186     9App    0.062211    10App    0.074597  
      29Ap     0.080714    11App    0.091847    30Ap     0.092398  
      31Ap     0.101279    32Ap     0.110511    12App    0.118055  
      33Ap     0.123634    13App    0.125248    34Ap     0.133317  
      35Ap     0.135634    36Ap     0.145371    14App    0.154508  
      37Ap     0.157535    15App    0.158528    38Ap     0.171372  
      39Ap     0.178269    16App    0.184184    40Ap     0.187115  
      41Ap     0.192220    42Ap     0.201776    17App    0.202751  
      43Ap     0.208458    44Ap     0.228806    18App    0.239600  
      45Ap     0.240773    46Ap     0.245074    19App    0.255690  
      47Ap     0.259938    48Ap     0.271285    20App    0.276948  
      49Ap     0.277462    50Ap     0.282722    51Ap     0.306370  
      21App    0.309285    52Ap     0.323089    53Ap     0.326127  
      22App    0.336993    54Ap     0.344976    23App    0.347552  
      55Ap     0.358038    56Ap     0.366231    57Ap     0.373846  
      24App    0.384781    58Ap     0.385874    59Ap     0.393864  
      25App    0.410063    60Ap     0.412378    61Ap     0.419552  
      62Ap     0.434604    63Ap     0.441638    26App    0.445605  
      64Ap     0.449673    65Ap     0.455546    66Ap     0.472121  
      27App    0.482362    67Ap     0.501714    68Ap     0.516194  
      28App    0.516320    69Ap     0.534330    29App    0.546073  
      70Ap     0.555768    30App    0.569093    71Ap     0.572496  
      31App    0.576178    72Ap     0.582423    32App    0.607136  
      33App    0.613042    73Ap     0.613293    74Ap     0.621028  
      34App    0.628082    75Ap     0.640558    76Ap     0.644579  
      35App    0.659912    77Ap     0.660128    78Ap     0.686725  
      79Ap     0.702739    80Ap     0.724750    81Ap     0.735970  
      82Ap     0.741992    36App    0.745546    37App    0.759492  
      83Ap     0.763189    84Ap     0.779916    85Ap     0.787418  
      38App    0.789883    86Ap     0.811114    87Ap     0.828257  
      88Ap     0.868186    89Ap     0.898822    90Ap     0.912565  
      39App    0.929239    91Ap     0.952205    40App    0.961607  
      92Ap     0.963820    93Ap     0.976227    41App    0.981567  
      94Ap     0.987105    95Ap     1.010702    96Ap     1.034703  
      97Ap     1.042074    42App    1.055092    98Ap     1.063069  
      43App    1.066044    44App    1.089209    45App    1.110908  
      99Ap     1.130486   100Ap     1.137785    46App    1.168100  
     101Ap     1.174514   102Ap     1.192386    47App    1.209170  
     103Ap     1.210619    48App    1.240255   104Ap     1.270919  
     105Ap     1.288889    49App    1.291660   106Ap     1.306545  
     107Ap     1.336681    50App    1.369611   108Ap     1.375956  
     109Ap     1.387197   110Ap     1.406543   111Ap     1.450582  
     112Ap     1.462673   113Ap     1.502903   114Ap     1.514441  
      51App    1.520830    52App    1.549556   115Ap     1.568852  
     116Ap     1.598322   117Ap     1.621354   118Ap     1.634182  
      53App    1.640605   119Ap     1.668620    54App    1.679066  
      55App    1.716498   120Ap     1.735714   121Ap     1.839162  
      56App    1.849215    57App    1.851231   122Ap     1.859738  
      58App    1.861355   123Ap     1.862405    59App    1.862452  
     124Ap     1.875477    60App    1.883441   125Ap     1.907523  
      61App    1.914064   126Ap     1.927196   127Ap     1.934414  
     128Ap     1.946319   129Ap     1.966479    62App    1.978658  
     130Ap     1.990251   131Ap     2.007326   132Ap     2.015254  
     133Ap     2.043311   134Ap     2.101130    63App    2.174262  
      64App    2.196673   135Ap     2.200957    65App    2.206071  
     136Ap     2.230196   137Ap     2.251095   138Ap     2.279808  
     139Ap     2.320503   140Ap     2.385049   141Ap     2.427746  
     142Ap     2.454728   143Ap     2.530072    66App    2.552612  
      67App    2.603190   144Ap     2.627062    68App    2.689068  
     145Ap     2.781012   146Ap     2.810043   147Ap     2.847903  
     148Ap     2.883991    69App    2.884046   149Ap     2.905759  
     150Ap     2.927984   151Ap     2.971547    70App    2.992172  
      71App    3.002312   152Ap     3.029352   153Ap     3.048851  
      72App    3.068856   154Ap     3.077672    73App    3.138488  
     155Ap     3.157752    74App    3.158079    75App    3.186585  
     156Ap     3.211481   157Ap     3.243900   158Ap     3.265183  
      76App    3.286176   159Ap     3.288911    77App    3.295879  
      78App    3.301955    79App    3.325650   160Ap     3.335168  
     161Ap     3.343842    80App    3.351880   162Ap     3.362901  
     163Ap     3.416131   164Ap     3.428003   165Ap     3.464678  
      81App    3.486849    82App    3.522192   166Ap     3.549320  
     167Ap     3.566620   168Ap     3.586344    83App    3.589905  
      84App    3.629244   169Ap     3.638880    85App    3.657968  
     170Ap     3.666329   171Ap     3.693988    86App    3.735343  
     172Ap     3.740908   173Ap     3.803098    87App    3.822573  
     174Ap     3.876209    88App    3.901534   175Ap     3.931983  
      89App    3.933206   176Ap     3.950780    90App    4.017912  
     177Ap     4.036020    91App    4.042735   178Ap     4.048216  
     179Ap     4.093101    92App    4.124563   180Ap     4.139228  
     181Ap     4.172828    93App    4.179440    94App    4.206599  
     182Ap     4.208023    95App    4.216100   183Ap     4.229944  
      96App    4.241358   184Ap     4.250564   185Ap     4.277145  
      97App    4.289698   186Ap     4.309805    98App    4.347895  
     187Ap     4.363151    99App    4.388796   188Ap     4.429729  
     189Ap     4.432236   100App    4.454275   190Ap     4.465722  
     191Ap     4.504499   192Ap     4.531555   193Ap     4.563484  
     194Ap     4.579890   195Ap     4.606805   196Ap     4.631462  
     101App    4.671366   197Ap     4.717671   198Ap     4.824706  
     199Ap     4.871816   200Ap     4.917741   201Ap     4.943779  
     202Ap     4.949579   102App    4.969632   103App    4.984103  
     203Ap     4.991847   104App    5.014847   204Ap     5.030763  
     105App    5.039771   106App    5.082143   205Ap     5.109478  
     107App    5.145591   108App    5.202073   206Ap     5.243613  
     109App    5.271102   207Ap     5.274475   208Ap     5.340411  
     209Ap     5.385154   110App    5.395480   111App    5.399094  
     210Ap     5.456807   211Ap     5.496187   112App    5.516104  
     212Ap     5.555965   213Ap     5.569126   113App    5.571340  
     114App    5.610414   214Ap     5.634463   215Ap     5.672575  
     115App    5.744138   216Ap     5.774913   116App    5.795580  
     217Ap     5.820218   117App    5.851294   118App    5.866971  
     218Ap     5.884346   219Ap     5.940496   220Ap     5.990573  
     119App    6.012979   221Ap     6.033081   120App    6.085151  
     222Ap     6.107582   223Ap     6.151779   224Ap     6.170526  
     225Ap     6.322171   226Ap     6.442677   227Ap     6.601552  
     228Ap     6.735492   229Ap     6.816165   230Ap     6.971824  
     231Ap     7.054644   232Ap     7.129923   233Ap     7.175301  
     234Ap     7.318567   121App   10.026275   235Ap    10.034359  
     122App   10.083222   236Ap    10.083536   123App   10.083538  
     237Ap    10.084800   124App   10.091467   238Ap    10.100576  
     239Ap    10.113072   240Ap    10.130886   125App   12.561994  
     241Ap    12.565284   126App   12.572024   242Ap    12.599117  
     243Ap    12.649323   244Ap    16.980501   245Ap    24.417378  
     246Ap    24.734462   247Ap    34.017101   248Ap    34.088826  
     249Ap    34.545878   127App   84.017621   250Ap    84.025334  
     251Ap    84.104137   252Ap    88.173425   253Ap   288.954686  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391331321501

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987682777605187
    Two-Electron Energy =                 266.3918230802181597
    Total Energy =                       -243.6639133132150050



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5627      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5627      Z:     0.0000     Total:     0.5627

  Dipole Moment: [D]
     X:     0.0252      Y:     1.4301      Z:     0.0000     Total:     1.4304


*** tstop() called on g1 at Wed Mar 13 13:00:04 2019
Module time:
	user time   =      89.50 seconds =       1.49 minutes
	system time =       0.75 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    4034.97 seconds =      67.25 minutes
	system time =      42.95 seconds =       0.72 minutes
	total time  =       1389 seconds =      23.15 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:00:04 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639133132150050 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392878814060492 [Eh]
	 Opposite-Spin Energy      =      -0.8067635764793967 [Eh]
	 Correlation Energy        =      -1.0460514578854458 [Eh]
	 Total Energy              =    -244.7099647711004593 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797626271353497 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681162917752759 [Eh]
	 SCS Correlation Energy    =      -1.0478789189106257 [Eh]
	 SCS Total Energy          =    -244.7117922321256174 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:00:12 2019
Module time:
	user time   =      10.76 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          8 seconds =       0.13 minutes
Total time:
	user time   =    4045.73 seconds =      67.43 minutes
	system time =      43.29 seconds =       0.72 minutes
	total time  =       1397 seconds =      23.28 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70996477110046)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:00:12 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.533301386249     5.317973831218     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28992  B =      0.00420  C =      0.00415 [cm^-1]
  Rotational constants: A =   8691.68586  B =    126.00123  C =    124.30170 [MHz]
  Nuclear repulsion =  294.084558077398015

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7768515669E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.40175915000344   -2.88402e+02   2.54973e-01 
   @DF-RHF iter   1:  -426.15169149197595   -1.37750e+02   2.50779e-01 
   @DF-RHF iter   2:  -412.54647966819306    1.36052e+01   2.04876e-01 DIIS
   @DF-RHF iter   3:  -493.98840311204037   -8.14419e+01   1.39269e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -467.70493242130834    2.62835e+01   9.78076e-02 DIIS
   @DF-RHF iter   5:  -513.83043151185575   -4.61255e+01   9.03411e-02 DIIS
   @DF-RHF iter   6:  -521.57640653295232   -7.74598e+00   6.21322e-02 DIIS
   @DF-RHF iter   7:  -539.76914840994152   -1.81927e+01   1.70280e-02 DIIS
   @DF-RHF iter   8:  -540.19354133625870   -4.24393e-01   5.47916e-03 DIIS
   @DF-RHF iter   9:  -540.22787495812054   -3.43336e-02   1.58528e-03 SOSCF, nmicro = 9
   @DF-RHF iter  10:  -540.23238417280311   -4.50921e-03   1.80345e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.23238485127501   -6.78472e-07   3.09696e-09 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.23238485127513   -1.13687e-13   1.25045e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.690660     2Ap   -15.677876     3Ap   -15.662749  
       4Ap   -11.486873     5Ap   -11.362811     6Ap    -7.560232  
       7Ap    -5.409660     8Ap    -5.408169     1App   -5.407912  
       9Ap    -2.103269    10Ap    -2.102825     2App   -2.102557  
       3App   -2.101018    11Ap    -2.101008    12Ap    -1.413101  
      13Ap    -1.281412    14Ap    -1.254775    15Ap    -1.040651  
      16Ap    -0.928381    17Ap    -0.866458    18Ap    -0.821531  
      19Ap    -0.751589    20Ap    -0.739740     4App   -0.727161  
      21Ap    -0.706696    22Ap    -0.700148     5App   -0.645840  
      23Ap    -0.642447     6App   -0.505221     7App   -0.487939  
      24Ap    -0.230490    25Ap    -0.224762     8App   -0.223903  

    Virtual:                                                              

      26Ap     0.090355    27Ap     0.115373     9App    0.117763  
      28Ap     0.148468    29Ap     0.174799    30Ap     0.197596  
      10App    0.198863    31Ap     0.210115    32Ap     0.239196  
      33Ap     0.290500    34Ap     0.330817    35Ap     0.425939  
      36Ap     0.435834    37Ap     0.478178    11App    0.557799  
      38Ap     0.573073    39Ap     0.597646    40Ap     0.624161  
      12App    0.640328    41Ap     0.654689    42Ap     0.675163  
      43Ap     0.703013    13App    0.705566    44Ap     0.715291  
      45Ap     0.736813    46Ap     0.763551    14App    0.767977  
      47Ap     0.770704    15App    0.770798    48Ap     0.781405  
      49Ap     0.788222    50Ap     0.796953    16App    0.807433  
      51Ap     0.829849    52Ap     0.846336    53Ap     0.894839  
      54Ap     0.929042    17App    0.933964    18App    0.957760  
      55Ap     0.996210    56Ap     1.029602    19App    1.030207  
      57Ap     1.063461    58Ap     1.132102    59Ap     1.229153  
      60Ap     1.233420    61Ap     1.306157    20App    1.309429  
      21App    1.405670    62Ap     1.412028    22App    1.431307  
      23App    1.495208    63Ap     1.510592    24App    1.511734  
      64Ap     1.551267    65Ap     1.607431    25App    1.700337  
      26App    1.760968    66Ap     1.859430    67Ap     1.916193  
      27App    1.946567    68Ap     1.975138    28App    1.998984  
      69Ap     2.036228    70Ap     2.063180    29App    2.064946  
      71Ap     2.078250    72Ap     2.120466    73Ap     2.127572  
      30App    2.159024    74Ap     2.195753    75Ap     2.220893  
      76Ap     2.267728    77Ap     2.381947    78Ap     2.423701  
      31App    2.511614    79Ap     2.545082    80Ap     2.558421  
      81Ap     2.604310    82Ap     2.665859    32App    2.708176  
      83Ap     2.753875    33App    2.774549    34App    2.804640  
      35App    2.880332    84Ap     2.890908    36App    3.034386  
      37App    3.088258    85Ap     3.161168    38App    3.206567  
      86Ap     3.231115    87Ap     3.273447    88Ap     3.305618  
      89Ap     3.376748    90Ap     3.482627    91Ap     3.506639  
      92Ap     3.527511    93Ap     3.926845    94Ap     3.991031  
      39App   19.304045    95Ap    19.319609    96Ap    19.431011  
      97Ap    56.565661  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.23238485127513

   => Energetics <=

    Nuclear Repulsion Energy =            294.0845580773980146
    One-Electron Energy =               -1431.8941542537522764
    Two-Electron Energy =                 597.5772113250791335
    Total Energy =                       -540.2323848512751283


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.533301386249     5.317973831218     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28992  B =      0.00420  C =      0.00415 [cm^-1]
  Rotational constants: A =   8691.68586  B =    126.00123  C =    124.30170 [MHz]
  Nuclear repulsion =  294.084558077398015

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4181802745E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.37136976014779   -5.40371e+02   1.34322e-02 
   @DF-RHF iter   1:  -540.52251462724871   -1.51145e-01   4.48169e-04 
   @DF-RHF iter   2:  -540.52420645899895   -1.69183e-03   8.55611e-05 DIIS
   @DF-RHF iter   3:  -540.52435733173468   -1.50873e-04   3.65027e-05 DIIS
   @DF-RHF iter   4:  -540.52437859353847   -2.12618e-05   1.03768e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.52438274418137   -4.15064e-06   1.29606e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.52438274418512   -3.75167e-12   1.05971e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.687226     2Ap   -15.673852     3Ap   -15.659179  
       4Ap   -11.481716     5Ap   -11.354007     6Ap    -7.581832  
       7Ap    -5.430524     8Ap    -5.429812     1App   -5.429674  
       9Ap    -2.124515    10Ap    -2.124274     2App   -2.124115  
       3App   -2.123303    11Ap    -2.123297    12Ap    -1.422828  
      13Ap    -1.292143    14Ap    -1.266509    15Ap    -1.046969  
      16Ap    -0.932371    17Ap    -0.863649    18Ap    -0.819357  
      19Ap    -0.748979    20Ap    -0.737875     4App   -0.725030  
      21Ap    -0.724611    22Ap    -0.696599     5App   -0.643681  
      23Ap    -0.640200     6App   -0.504049     7App   -0.486127  
      24Ap    -0.247785    25Ap    -0.241766     8App   -0.240911  

    Virtual:                                                              

      26Ap     0.011811    27Ap     0.034951    28Ap     0.055007  
      29Ap     0.078203    30Ap     0.082561     9App    0.085538  
      10App    0.097837    11App    0.105504    31Ap     0.106987  
      32Ap     0.110487    33Ap     0.119134    12App    0.134843  
      34Ap     0.148239    35Ap     0.154156    36Ap     0.167760  
      13App    0.168535    37Ap     0.177762    14App    0.194136  
      38Ap     0.197995    15App    0.209008    39Ap     0.212678  
      40Ap     0.216281    41Ap     0.224291    16App    0.234417  
      42Ap     0.243808    43Ap     0.248440    17App    0.257446  
      44Ap     0.257772    45Ap     0.262714    18App    0.265703  
      46Ap     0.280524    47Ap     0.285456    19App    0.287200  
      48Ap     0.301033    49Ap     0.310487    20App    0.315501  
      50Ap     0.322300    51Ap     0.323556    21App    0.338225  
      52Ap     0.340705    22App    0.343003    53Ap     0.350895  
      54Ap     0.363203    55Ap     0.368480    23App    0.373679  
      56Ap     0.375250    24App    0.397317    57Ap     0.404675  
      58Ap     0.413630    59Ap     0.418224    25App    0.424225  
      60Ap     0.426644    26App    0.430354    61Ap     0.442531  
      62Ap     0.447727    27App    0.462705    63Ap     0.466937  
      64Ap     0.477790    28App    0.489586    65Ap     0.495203  
      66Ap     0.497349    67Ap     0.503320    68Ap     0.517923  
      69Ap     0.522071    29App    0.526737    70Ap     0.540161  
      30App    0.542346    71Ap     0.548111    72Ap     0.564705  
      73Ap     0.567372    31App    0.588982    74Ap     0.589475  
      32App    0.600688    75Ap     0.608874    33App    0.610902  
      76Ap     0.616863    77Ap     0.626287    34App    0.635007  
      78Ap     0.641137    35App    0.659408    79Ap     0.660830  
      80Ap     0.672363    81Ap     0.678871    36App    0.690927  
      82Ap     0.714498    83Ap     0.719094    37App    0.734265  
      84Ap     0.746209    38App    0.750752    85Ap     0.784607  
      86Ap     0.811934    87Ap     0.819538    39App    0.836271  
      88Ap     0.842282    89Ap     0.861302    40App    0.870120  
      90Ap     0.880796    91Ap     0.888589    41App    0.888916  
      92Ap     0.906641    93Ap     0.941638    94Ap     0.968210  
      95Ap     0.981264    96Ap     1.004885    97Ap     1.016730  
      42App    1.027091    98Ap     1.053873    43App    1.065925  
      99Ap     1.075730   100Ap     1.087568    44App    1.094152  
     101Ap     1.117610   102Ap     1.135890   103Ap     1.152827  
      45App    1.158591   104Ap     1.163531    46App    1.173709  
     105Ap     1.174206    47App    1.188648    48App    1.207391  
     106Ap     1.235649   107Ap     1.256713    49App    1.268439  
     108Ap     1.271465    50App    1.272276   109Ap     1.272977  
      51App    1.281078   110Ap     1.291429    52App    1.293651  
     111Ap     1.305158    53App    1.323882   112Ap     1.340319  
      54App    1.344686   113Ap     1.348552   114Ap     1.371421  
      55App    1.391018   115Ap     1.400040   116Ap     1.409415  
     117Ap     1.450729    56App    1.471977   118Ap     1.477440  
     119Ap     1.494708   120Ap     1.522859   121Ap     1.554681  
     122Ap     1.573545    57App    1.587006   123Ap     1.599477  
     124Ap     1.613872   125Ap     1.624740    58App    1.641935  
      59App    1.660837   126Ap     1.679847   127Ap     1.694915  
     128Ap     1.720341   129Ap     1.726466    60App    1.734965  
     130Ap     1.739480   131Ap     1.770652    61App    1.790301  
      62App    1.816856   132Ap     1.823956    63App    1.915665  
     133Ap     1.920422    64App    1.927073   134Ap     1.948615  
      65App    1.964933   135Ap     1.975318   136Ap     2.001636  
      66App    2.003776   137Ap     2.029193   138Ap     2.066585  
      67App    2.086431   139Ap     2.100924   140Ap     2.109567  
     141Ap     2.129667   142Ap     2.151789   143Ap     2.223805  
      68App    2.267891   144Ap     2.351012   145Ap     2.426688  
     146Ap     2.492953   147Ap     2.533851   148Ap     2.564532  
     149Ap     2.632183    69App    2.673185    70App    2.719599  
     150Ap     2.723697    71App    2.788684   151Ap     2.898274  
     152Ap     2.914117   153Ap     2.967487    72App    2.973706  
     154Ap     2.992396   155Ap     3.010664   156Ap     3.024490  
     157Ap     3.071933    73App    3.079155    74App    3.111194  
     158Ap     3.137810   159Ap     3.155717    75App    3.176961  
     160Ap     3.193087    76App    3.230049    77App    3.253654  
     161Ap     3.267851    78App    3.294909   162Ap     3.311645  
     163Ap     3.355429   164Ap     3.371697    79App    3.390307  
     165Ap     3.397753    80App    3.408302    81App    3.418133  
     166Ap     3.437359    82App    3.442653   167Ap     3.462731  
      83App    3.470122   168Ap     3.480600   169Ap     3.519500  
     170Ap     3.532204   171Ap     3.569878    84App    3.572410  
      85App    3.632743    86App    3.633426   172Ap     3.633437  
      87App    3.636161   173Ap     3.641172    88App    3.646864  
     174Ap     3.658098   175Ap     3.674198   176Ap     3.677971  
     177Ap     3.681979   178Ap     3.702708    89App    3.703731  
      90App    3.730390   179Ap     3.746765    91App    3.749594  
     180Ap     3.770238   181Ap     3.800246    92App    3.832469  
     182Ap     3.848315   183Ap     3.907192    93App    3.931262  
     184Ap     3.971394    94App    4.019515   185Ap     4.035685  
      95App    4.052253   186Ap     4.053173    96App    4.119122  
     187Ap     4.148033   188Ap     4.156468    97App    4.166297  
     189Ap     4.200929    98App    4.231247   190Ap     4.270463  
      99App    4.274364   191Ap     4.314264   192Ap     4.320007  
     100App    4.320483   101App    4.337329   193Ap     4.353050  
     102App    4.368276   103App    4.393091   194Ap     4.401337  
     195Ap     4.431552   104App    4.457830   196Ap     4.477572  
     105App    4.489738   197Ap     4.533452   198Ap     4.540830  
     106App    4.543465   199Ap     4.567943   200Ap     4.617769  
     201Ap     4.644732   202Ap     4.671086   203Ap     4.685102  
     204Ap     4.711989   205Ap     4.731734   107App    4.760775  
     206Ap     4.828592   207Ap     4.924642   208Ap     4.930985  
     209Ap     4.985750   210Ap     5.016490   211Ap     5.052641  
     212Ap     5.072401   108App    5.089001   109App    5.101073  
     213Ap     5.104219   110App    5.119856   111App    5.145342  
     214Ap     5.148755   112App    5.204458   215Ap     5.222045  
     113App    5.252966   114App    5.301368   216Ap     5.350366  
     115App    5.364917   217Ap     5.383480   218Ap     5.454618  
     219Ap     5.484767   116App    5.505794   117App    5.507699  
     220Ap     5.556172   221Ap     5.601355   118App    5.622265  
     119App    5.658188   222Ap     5.660869   223Ap     5.680093  
     120App    5.713259   224Ap     5.730979   225Ap     5.778022  
     121App    5.860058   226Ap     5.881617   122App    5.909580  
     227Ap     5.930200   123App    5.947714   124App    5.980643  
     228Ap     5.984088   229Ap     6.061106   230Ap     6.100543  
     125App    6.133080   231Ap     6.147339   126App    6.197618  
     232Ap     6.212780   233Ap     6.259746   234Ap     6.291400  
     235Ap     6.437766   236Ap     6.551181   237Ap     6.715377  
     238Ap     6.850295   239Ap     6.935395   240Ap     7.091215  
     241Ap     7.174334   242Ap     7.248570   243Ap     7.296434  
     244Ap     7.435194   245Ap    24.530483   246Ap    24.821538  
     247Ap    34.133979   248Ap    34.201737   249Ap    34.660961  
     127App   35.382350   250Ap    35.388865   251Ap    35.456610  
     252Ap    43.697075   253Ap   118.851856  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52438274418512

   => Energetics <=

    Nuclear Repulsion Energy =            294.0845580773980146
    One-Electron Energy =               -1431.9603453353370242
    Two-Electron Energy =                 597.3514045137538915
    Total Energy =                       -540.5243827441851181



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -72.4380      Y:   251.2379      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    74.9493      Y:  -259.3932      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.5113      Y:    -8.1553      Z:     0.0000     Total:     8.5332

  Dipole Moment: [D]
     X:     6.3830      Y:   -20.7288      Z:     0.0000     Total:    21.6893


*** tstop() called on g1 at Wed Mar 13 13:00:58 2019
Module time:
	user time   =     103.49 seconds =       1.72 minutes
	system time =       1.09 seconds =       0.02 minutes
	total time  =         46 seconds =       0.77 minutes
Total time:
	user time   =    4149.23 seconds =      69.15 minutes
	system time =      44.39 seconds =       0.74 minutes
	total time  =       1443 seconds =      24.05 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:00:58 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5243827441851181 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4531709033284519 [Eh]
	 Opposite-Spin Energy      =      -1.1898925390162776 [Eh]
	 Correlation Energy        =      -1.6430634423447295 [Eh]
	 Total Energy              =    -542.1674461865299008 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1510569677761506 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4278710468195330 [Eh]
	 SCS Correlation Energy    =      -1.5789280145956837 [Eh]
	 SCS Total Energy          =    -542.1033107587808217 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:01:03 2019
Module time:
	user time   =      14.15 seconds =       0.24 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4163.38 seconds =      69.39 minutes
	system time =      44.83 seconds =       0.75 minutes
	total time  =       1448 seconds =      24.13 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.16744618652990)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046560449948        0.000000000000        0.000000000000
        2     -542.167446186530      -75.856948119888      -75.856948119888

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.2   -75.856948
Molecule: Setting geometry variable R to 3.300000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:01:03 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.584636023319     5.403791982193     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28908  B =      0.00406  C =      0.00401 [cm^-1]
  Rotational constants: A =   8666.50158  B =    121.84219  C =    120.24747 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7773492212E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97059411569708   -3.09706e+01   2.48677e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -164.84615618518274   -1.33876e+02   2.75680e-01 
   @DF-RHF iter   2:  -290.15073993308835   -1.25305e+02   1.54602e-01 DIIS
   @DF-RHF iter   3:  -295.22600787305657   -5.07527e+00   3.19767e-02 DIIS
   @DF-RHF iter   4:  -296.68089866778070   -1.45489e+00   7.73311e-03 DIIS
   @DF-RHF iter   5:  -296.72380652373323   -4.29079e-02   1.42808e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72630805605968   -2.50153e-03   1.75497e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72630943114063   -1.37508e-06   2.00643e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72630943114268   -2.04636e-12   7.48246e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.436601     2Ap    -5.285126     3Ap    -5.284922  
       1App   -5.284874     4Ap    -1.978657     5Ap    -1.978604  
       2App   -1.978558     3App   -1.978339     6Ap    -1.978336  
       7Ap    -0.583427     4App   -0.104991     8Ap    -0.104898  
       9Ap    -0.104125  

    Virtual:                                                              

      10Ap     0.164263    11Ap     0.234578    12Ap     0.243613  
       5App    0.308395    13Ap     0.321737    14Ap     0.323869  
      15Ap     0.368850    16Ap     0.415292    17Ap     0.460771  
      18Ap     0.472199     6App    0.484861    19Ap     0.550284  
      20Ap     0.579523     7App    0.592337    21Ap     0.617522  
      22Ap     0.673121    23Ap     0.705994     8App    0.718417  
      24Ap     0.737394     9App    0.780048    25Ap     0.794926  
      10App    0.823358    26Ap     0.825336    27Ap     0.840133  
      28Ap     0.855038    29Ap     0.874842    11App    0.890131  
      30Ap     0.890148    12App    0.890504    31Ap     0.898539  
      13App    0.938879    32Ap     0.964882    33Ap     1.013854  
      34Ap     1.039661    35Ap     1.107978    36Ap     1.176493  
      37Ap     1.217746    38Ap     1.314663    39Ap     1.354806  
      14App    1.592978    40Ap     1.665068    41Ap     1.753480  
      42Ap     1.797099    43Ap     1.828698    44Ap     1.845144  
      45Ap     1.873435    46Ap     1.931253    15App    2.011326  
      47Ap     2.024956    48Ap     2.141490    16App    2.145132  
      17App    2.167916    49Ap     2.169473    18App    2.220034  
      19App    2.250867    50Ap     2.265433    20App    2.283454  
      51Ap     2.323549    52Ap     2.356409    21App    2.385280  
      53Ap     2.420560    54Ap     2.438786    55Ap     2.471041  
      22App    2.475681    56Ap     2.503191    23App    2.542360  
      57Ap     2.658139    58Ap     2.721284    59Ap     2.744315  
      24App    2.777496    60Ap     2.802760    61Ap     2.921204  
      25App    2.927005    26App    2.949065    62Ap     3.041395  
      63Ap     3.048081    64Ap     3.136948    27App    3.188387  
      65Ap     3.217205    66Ap     3.268189    67Ap     3.298854  
      68Ap     3.336432    69Ap     3.428749    70Ap     3.510869  
      28App    3.513518    71Ap     3.579283    72Ap     3.655849  
      73Ap     3.952303    29App    4.012213    30App    4.034690  
      31App    4.079258    32App    4.122587    33App    4.173339  
      34App    4.201916    35App    4.294806    74Ap     4.339685  
      75Ap     4.375390    36App    4.436781    76Ap     4.455644  
      37App    4.457078    77Ap     4.515053    78Ap     4.682107  
      79Ap     4.847894    80Ap     4.945773    81Ap     5.065353  
      82Ap     5.113833    38App    5.239456    83Ap     5.267182  
      84Ap     5.489660    85Ap     5.894364    86Ap     6.275913  
      87Ap     6.294186    88Ap     6.399223    89Ap     6.413068  
      39App   19.426641    90Ap    19.439872    91Ap    19.517843  
      92Ap    19.551020    93Ap    19.734154    94Ap    26.743936  
      95Ap    26.905237    96Ap    27.008957    97Ap    56.682298  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72630943114268

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2897019386866759
    Two-Electron Energy =                 228.5633925075439947
    Total Energy =                       -296.7263094311426812


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.584636023319     5.403791982193     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28908  B =      0.00406  C =      0.00401 [cm^-1]
  Rotational constants: A =   8666.50158  B =    121.84219  C =    120.24747 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4287713257E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73082228013948   -2.96731e+02   1.21598e-03 
   @DF-RHF iter   1:  -296.74243105472283   -1.16088e-02   1.60264e-04 
   @DF-RHF iter   2:  -296.74347189925732   -1.04084e-03   4.96839e-05 DIIS
   @DF-RHF iter   3:  -296.74361254554407   -1.40646e-04   1.15638e-05 DIIS
   @DF-RHF iter   4:  -296.74361620553896   -3.65999e-06   4.24663e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74361676819183   -5.62653e-07   2.45421e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74361676819234   -5.11591e-13   2.05282e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464700     2Ap    -5.312885     1App   -5.312885  
       3Ap    -5.312884     4Ap    -2.006786     2App   -2.006783  
       5Ap    -2.006783     6Ap    -2.006780     3App   -2.006780  
       7Ap    -0.607755     4App   -0.126150     8Ap    -0.126137  
       9Ap    -0.126105  

    Virtual:                                                              

      10Ap     0.110080    11Ap     0.156996    12Ap     0.164574  
       5App    0.183162    13Ap     0.185652    14Ap     0.186697  
       6App    0.201124    15Ap     0.218516    16Ap     0.222853  
      17Ap     0.227044    18Ap     0.242989     7App    0.259811  
       8App    0.282343    19Ap     0.284775    20Ap     0.292207  
      21Ap     0.302225    22Ap     0.310528    23Ap     0.323795  
       9App    0.325813    10App    0.333581    24Ap     0.337870  
      25Ap     0.346339    11App    0.351168    26Ap     0.355337  
      27Ap     0.365050    12App    0.378942    28Ap     0.384516  
      13App    0.385449    29Ap     0.395405    30Ap     0.416734  
      31Ap     0.417528    14App    0.422799    32Ap     0.426657  
      33Ap     0.448429    34Ap     0.450924    15App    0.455594  
      35Ap     0.457233    16App    0.469603    36Ap     0.472299  
      17App    0.478205    37Ap     0.501985    18App    0.506475  
      38Ap     0.511601    39Ap     0.527162    40Ap     0.537786  
      19App    0.540297    20App    0.546144    41Ap     0.548468  
      42Ap     0.555349    43Ap     0.569966    21App    0.570021  
      44Ap     0.578537    45Ap     0.588127    46Ap     0.597361  
      22App    0.615094    47Ap     0.620375    48Ap     0.629512  
      23App    0.635747    49Ap     0.640028    50Ap     0.647337  
      51Ap     0.672639    24App    0.683290    52Ap     0.686508  
      53Ap     0.693772    54Ap     0.705849    25App    0.706527  
      26App    0.719893    55Ap     0.721775    27App    0.734139  
      56Ap     0.738785    28App    0.745126    57Ap     0.755982  
      29App    0.766998    58Ap     0.768586    59Ap     0.779638  
      30App    0.790494    60Ap     0.794943    61Ap     0.802593  
      31App    0.812050    62Ap     0.820235    63Ap     0.827953  
      64Ap     0.858222    65Ap     0.865571    32App    0.873773  
      66Ap     0.892018    67Ap     0.900538    68Ap     0.904986  
      33App    0.916275    34App    0.928115    69Ap     0.935057  
      70Ap     0.975447    71Ap     1.000089    35App    1.014139  
      72Ap     1.017055    73Ap     1.027853    74Ap     1.061079  
      75Ap     1.094318    76Ap     1.103381    77Ap     1.120976  
      36App    1.125213    78Ap     1.153477    79Ap     1.223399  
      80Ap     1.234514    81Ap     1.308678    37App    1.327961  
      82Ap     1.352464    38App    1.378938    83Ap     1.386041  
      39App    1.387196    84Ap     1.387473    40App    1.389042  
      85Ap     1.400403    41App    1.410140    42App    1.419809  
      86Ap     1.420793    87Ap     1.430424    43App    1.451352  
      88Ap     1.462901    89Ap     1.464879    90Ap     1.483485  
      44App    1.494136    91Ap     1.503039    45App    1.505338  
      92Ap     1.523215    46App    1.530435    93Ap     1.535560  
      94Ap     1.555200    95Ap     1.581815    96Ap     1.595820  
      47App    1.596012    97Ap     1.603794    48App    1.618939  
      98Ap     1.623978    99Ap     1.655068    49App    1.658582  
     100Ap     1.662152    50App    1.682546   101Ap     1.691020  
      51App    1.701085   102Ap     1.701822    52App    1.714745  
     103Ap     1.720077   104Ap     1.727787   105Ap     1.736324  
      53App    1.747950   106Ap     1.749225   107Ap     1.786886  
      54App    1.807324   108Ap     1.816216   109Ap     1.823611  
     110Ap     1.858440   111Ap     1.863162   112Ap     1.880095  
      55App    1.902403   113Ap     1.909455   114Ap     1.939461  
      56App    1.942381   115Ap     1.966098    57App    2.025190  
     116Ap     2.027225    58App    2.030466   117Ap     2.040157  
      59App    2.045238   118Ap     2.064385   119Ap     2.079216  
     120Ap     2.107999   121Ap     2.141561    60App    2.163093  
     122Ap     2.196347   123Ap     2.236513    61App    2.248243  
     124Ap     2.248630    62App    2.274577   125Ap     2.385996  
     126Ap     2.406610    63App    2.465706   127Ap     2.479142  
      64App    2.490509   128Ap     2.505197   129Ap     2.565932  
     130Ap     2.594708   131Ap     2.612978    65App    2.686949  
     132Ap     2.702579    66App    2.758824   133Ap     2.800759  
     134Ap     2.865958   135Ap     2.950975   136Ap     2.992566  
     137Ap     3.145276   138Ap     3.197894   139Ap     3.201681  
     140Ap     3.318790   141Ap     3.365194   142Ap     3.565052  
     143Ap     3.611931    67App    3.701733    68App    3.749228  
     144Ap     3.749346    69App    3.749928   145Ap     3.752862  
     146Ap     3.756713    70App    3.760032   147Ap     3.779623  
      71App    3.781297   148Ap     3.800535    72App    3.836154  
     149Ap     3.906696    73App    3.917619    74App    3.948619  
      75App    3.962919   150Ap     3.969573    76App    3.996720  
      77App    4.001375   151Ap     4.039841    78App    4.098358  
      79App    4.100090   152Ap     4.120407   153Ap     4.126595  
     154Ap     4.153506   155Ap     4.216899    80App    4.254790  
     156Ap     4.266269   157Ap     4.275096   158Ap     4.298494  
     159Ap     4.321671    81App    4.333513    82App    4.404411  
     160Ap     4.422141    83App    4.437838   161Ap     4.465422  
      84App    4.476619   162Ap     4.484162   163Ap     4.535923  
      85App    4.569639   164Ap     4.574185   165Ap     4.623778  
      86App    4.665506    87App    4.677779   166Ap     4.679713  
     167Ap     4.700205    88App    4.711260   168Ap     4.716584  
      89App    4.741964   169Ap     4.764064    90App    4.775758  
     170Ap     4.792413    91App    4.792526   171Ap     4.812448  
     172Ap     4.830594    92App    4.869444   173Ap     4.873636  
     174Ap     4.887119    93App    4.892696    94App    4.909089  
     175Ap     4.924952    95App    4.931940    96App    4.939179  
     176Ap     4.955459    97App    4.962492   177Ap     4.967098  
     178Ap     4.973979    98App    4.989110    99App    5.001748  
     179Ap     5.016383   180Ap     5.041094   181Ap     5.062000  
     182Ap     5.074088   100App    5.091656   183Ap     5.112756  
     184Ap     5.127401   101App    5.150421   185Ap     5.159566  
     102App    5.204039   186Ap     5.232880   187Ap     5.270764  
     188Ap     5.285513   103App    5.303022   189Ap     5.327302  
     190Ap     5.351428   191Ap     5.391354   192Ap     5.460007  
     193Ap     5.495777   104App    5.509256   194Ap     5.524685  
     195Ap     5.580301   196Ap     5.616961   197Ap     5.651535  
     198Ap     5.712322   199Ap     5.813381   200Ap     5.871705  
     201Ap     5.901064   202Ap     5.943760   203Ap     5.981974  
     105App    5.994847   106App    6.114055   204Ap     6.121450  
     205Ap     6.228630   206Ap     6.248543   107App    6.267519  
     108App    6.349438   207Ap     6.383388   109App    6.424107  
     110App    6.489641   111App    6.520574   208Ap     6.527242  
     112App    6.559105   209Ap     6.601286   210Ap     6.654704  
     113App    6.655199   114App    6.801914   211Ap     6.811489  
     212Ap     6.818666   115App    6.838205   213Ap     6.966175  
     214Ap     7.015143   116App    7.088678   215Ap     7.139474  
     216Ap     7.169679   117App    7.256142   118App    7.345841  
     217Ap     7.361079   119App    7.367990   120App    7.414861  
     121App    7.469313   122App    7.474855   218Ap     7.488813  
     123App    7.566091   124App    7.614613   219Ap     7.643540  
     220Ap     7.724609   125App    7.773637   221Ap     7.882850  
     126App    7.919954   222Ap     7.951233   223Ap     7.986363  
     224Ap     8.091154   225Ap     8.143367   226Ap     8.219562  
     227Ap     8.363502   228Ap     8.421088   229Ap     8.736766  
     230Ap     8.790912   231Ap     8.873342   232Ap     8.914994  
     233Ap     8.982047   234Ap     9.491336   235Ap     9.511921  
     236Ap     9.568783   237Ap     9.614249   238Ap     9.855101  
     239Ap     9.880837   240Ap    11.502091   241Ap    11.713193  
     242Ap    14.989811   243Ap    15.035051   244Ap    15.402979  
     127App   35.499183   245Ap    35.505038   246Ap    35.566080  
     247Ap    43.798328   248Ap    67.414787   249Ap    67.582599  
     250Ap    94.746269   251Ap    94.816618   252Ap    95.298242  
     253Ap   118.964974  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74361676819234

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6404050986872107
    Two-Electron Energy =                 227.8967883304948998
    Total Energy =                       -296.7436167681922825



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -74.8632      Y:   255.2922      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    77.8583      Y:  -265.5054      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.9951      Y:   -10.2133      Z:     0.0000     Total:    10.6434

  Dipole Moment: [D]
     X:     7.6127      Y:   -25.9595      Z:     0.0000     Total:    27.0527


*** tstop() called on g1 at Wed Mar 13 13:01:35 2019
Module time:
	user time   =      80.13 seconds =       1.34 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    4243.93 seconds =      70.73 minutes
	system time =      45.36 seconds =       0.76 minutes
	total time  =       1480 seconds =      24.67 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:01:35 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436167681923394 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2119013094736588 [Eh]
	 Opposite-Spin Energy      =      -0.3809288623247862 [Eh]
	 Correlation Energy        =      -0.5928301717984451 [Eh]
	 Total Energy              =    -297.3364469399907648 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706337698245529 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4571146347897435 [Eh]
	 SCS Correlation Energy    =      -0.5277484046142964 [Eh]
	 SCS Total Energy          =    -297.2713651728066111 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:01:39 2019
Module time:
	user time   =      10.08 seconds =       0.17 minutes
	system time =       0.30 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4254.01 seconds =      70.90 minutes
	system time =      45.66 seconds =       0.76 minutes
	total time  =       1484 seconds =      24.73 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33644693999076)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:01:39 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.584636023319     5.403791982193     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28908  B =      0.00406  C =      0.00401 [cm^-1]
  Rotational constants: A =   8666.50158  B =    121.84219  C =    120.24747 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7773492212E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09125473747724   -2.41091e+02   8.20779e-02 
   @DF-RHF iter   1:  -243.22963205023814   -2.13838e+00   1.04188e-02 
   @DF-RHF iter   2:  -243.36110504565812   -1.31473e-01   4.24455e-03 DIIS
   @DF-RHF iter   3:  -243.38500338294688   -2.38983e-02   1.01872e-03 DIIS
   @DF-RHF iter   4:  -243.38727154109313   -2.26816e-03   2.55727e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38744803582256   -1.76495e-04   8.24171e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38744803766843   -1.84588e-09   4.56577e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793845     2Ap   -15.792113     3Ap   -15.791998  
       4Ap   -11.601079     5Ap   -11.447493     6Ap    -1.525454  
       7Ap    -1.389834     8Ap    -1.375719     9Ap    -1.136072  
      10Ap    -1.037855    11Ap    -0.979939    12Ap    -0.940653  
      13Ap    -0.865165    14Ap    -0.861581     1App   -0.827965  
      15Ap    -0.801280     2App   -0.746789    16Ap    -0.727885  
       3App   -0.623841     4App   -0.594407  

    Virtual:                                                              

      17Ap    -0.026879     5App    0.006771    18Ap     0.010924  
      19Ap     0.022604    20Ap     0.051997    21Ap     0.065671  
      22Ap     0.097952    23Ap     0.113333     6App    0.116608  
      24Ap     0.119695     7App    0.154079    25Ap     0.163121  
      26Ap     0.175354    27Ap     0.219684    28Ap     0.233520  
      29Ap     0.317421    30Ap     0.327803    31Ap     0.369188  
       8App    0.470432    32Ap     0.496696    33Ap     0.520694  
       9App    0.533833    34Ap     0.545470    35Ap     0.564841  
      36Ap     0.577189    37Ap     0.696977    38Ap     0.702309  
      10App    0.723510    39Ap     0.727817    40Ap     0.742795  
      41Ap     0.775846    42Ap     0.791101    11App    0.817738  
      12App    0.839259    43Ap     0.852647    44Ap     0.884461  
      45Ap     0.905525    13App    0.927037    46Ap     0.930807  
      47Ap     0.942389    14App    0.967561    48Ap     0.970567  
      15App    0.970990    49Ap     0.974141    50Ap     1.023397  
      16App    1.072304    51Ap     1.082925    52Ap     1.094538  
      53Ap     1.118297    54Ap     1.180370    55Ap     1.195228  
      17App    1.219678    18App    1.288510    56Ap     1.299829  
      19App    1.300322    20App    1.378116    21App    1.397851  
      57Ap     1.404653    58Ap     1.435999    59Ap     1.515016  
      22App    1.618362    23App    1.666601    60Ap     1.745041  
      61Ap     1.788472    24App    1.849557    62Ap     1.882552  
      25App    1.891281    63Ap     1.928665    26App    1.939918  
      64Ap     1.956253    65Ap     1.976378    66Ap     2.003351  
      67Ap     2.012956    27App    2.066017    68Ap     2.093703  
      69Ap     2.106422    70Ap     2.164799    71Ap     2.270954  
      72Ap     2.330473    28App    2.423638    73Ap     2.424403  
      74Ap     2.432427    75Ap     2.502969    76Ap     2.561762  
      29App    2.595275    77Ap     2.638749    30App    2.652862  
      31App    2.686300    32App    2.778300    78Ap     2.801509  
      33App    2.927565    34App    2.972903    79Ap     3.068151  
      35App    3.115652    80Ap     3.138419    81Ap     3.164768  
      82Ap     3.182515    83Ap     3.261812    84Ap     3.352548  
      85Ap     3.386202    86Ap     3.420327    87Ap     3.811126  
      88Ap     3.872975    36App    7.720174    89Ap     7.725759  
      90Ap     7.768426    91Ap     9.169283    37App   10.151234  
      92Ap    10.151841    38App   10.151910    93Ap    10.152481  
      94Ap    10.177395    39App   53.934727    95Ap    53.957547  
      96Ap    54.144748    97Ap   128.389462  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38744803766843

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9390260863926869
    Two-Electron Energy =                 266.1085461643968983
    Total Energy =                       -243.3874480376684346


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.584636023319     5.403791982193     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28908  B =      0.00406  C =      0.00401 [cm^-1]
  Rotational constants: A =   8666.50158  B =    121.84219  C =    120.24747 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4287713257E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52188998596927   -2.43522e+02   1.33756e-02 
   @DF-RHF iter   1:  -243.66290248544840   -1.41012e-01   4.22735e-04 
   @DF-RHF iter   2:  -243.66383832915460   -9.35844e-04   7.53753e-05 DIIS
   @DF-RHF iter   3:  -243.66390200957906   -6.36804e-05   2.75952e-05 DIIS
   @DF-RHF iter   4:  -243.66391148023854   -9.47066e-06   7.08960e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391250203051   -1.02179e-06   1.55002e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391250203054   -2.84217e-14   9.12160e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789518     2Ap   -15.789433     3Ap   -15.787261  
       4Ap   -11.595726     5Ap   -11.440115     6Ap    -1.535207  
       7Ap    -1.400470     8Ap    -1.387147     9Ap    -1.142976  
      10Ap    -1.041997    11Ap    -0.976965    12Ap    -0.938347  
      13Ap    -0.861701    14Ap    -0.858976     1App   -0.826241  
      15Ap    -0.797595     2App   -0.745551    16Ap    -0.727188  
       3App   -0.622279     4App   -0.592863  

    Virtual:                                                              

      17Ap    -0.084575    18Ap    -0.057212    19Ap    -0.055409  
       5App   -0.041748    20Ap    -0.036185    21Ap    -0.026923  
      22Ap    -0.013048     6App   -0.010631    23Ap    -0.008159  
      24Ap     0.004191     7App    0.017675    25Ap     0.038375  
      26Ap     0.043402     8App    0.046305    27Ap     0.050292  
      28Ap     0.057402     9App    0.061861    10App    0.074990  
      29Ap     0.080530    11App    0.092455    30Ap     0.092573  
      31Ap     0.101212    32Ap     0.110521    12App    0.118283  
      33Ap     0.123458    13App    0.125436    34Ap     0.133432  
      35Ap     0.136543    36Ap     0.145277    14App    0.153964  
      37Ap     0.156474    15App    0.156916    38Ap     0.171009  
      39Ap     0.177529    16App    0.183735    40Ap     0.186127  
      41Ap     0.190932    17App    0.201578    42Ap     0.201774  
      43Ap     0.207143    44Ap     0.228600    45Ap     0.236975  
      18App    0.238643    46Ap     0.245448    19App    0.255570  
      47Ap     0.259750    48Ap     0.270791    20App    0.276489  
      49Ap     0.276853    50Ap     0.282036    51Ap     0.306100  
      21App    0.308932    52Ap     0.322140    53Ap     0.325696  
      22App    0.336784    54Ap     0.344431    23App    0.346847  
      55Ap     0.357913    56Ap     0.365433    57Ap     0.373437  
      24App    0.384310    58Ap     0.384753    59Ap     0.393691  
      25App    0.409680    60Ap     0.411129    61Ap     0.419332  
      62Ap     0.432999    63Ap     0.440387    26App    0.445104  
      64Ap     0.448077    65Ap     0.454309    66Ap     0.471103  
      27App    0.481561    67Ap     0.497071    68Ap     0.514767  
      28App    0.516046    69Ap     0.533563    29App    0.545826  
      70Ap     0.555545    30App    0.569522    71Ap     0.573364  
      31App    0.577816    72Ap     0.583387    32App    0.609095  
      33App    0.611663    73Ap     0.613759    74Ap     0.620784  
      34App    0.625808    75Ap     0.638660    76Ap     0.642291  
      77Ap     0.659064    35App    0.659128    78Ap     0.685600  
      79Ap     0.701515    80Ap     0.722312    81Ap     0.733003  
      82Ap     0.741741    36App    0.744891    37App    0.759235  
      83Ap     0.763222    84Ap     0.779493    85Ap     0.786322  
      38App    0.789092    86Ap     0.809975    87Ap     0.827926  
      88Ap     0.868006    89Ap     0.897800    90Ap     0.912072  
      39App    0.928939    91Ap     0.951026    92Ap     0.959545  
      40App    0.961501    93Ap     0.975121    41App    0.981309  
      94Ap     0.985500    95Ap     1.009636    96Ap     1.033454  
      97Ap     1.042014    42App    1.055075    98Ap     1.062936  
      43App    1.065901    44App    1.089159    45App    1.110818  
      99Ap     1.126899   100Ap     1.135952    46App    1.167821  
     101Ap     1.174470   102Ap     1.184004    47App    1.208739  
     103Ap     1.210050    48App    1.240089   104Ap     1.267850  
     105Ap     1.290200    49App    1.291086   106Ap     1.306007  
     107Ap     1.337124    50App    1.369214   108Ap     1.375713  
     109Ap     1.386409   110Ap     1.406345   111Ap     1.449937  
     112Ap     1.462412   113Ap     1.502579   114Ap     1.514336  
      51App    1.519616    52App    1.549382   115Ap     1.569185  
     116Ap     1.598470   117Ap     1.621077   118Ap     1.634177  
      53App    1.640480   119Ap     1.668344    54App    1.678855  
      55App    1.716058   120Ap     1.735753   121Ap     1.838822  
      56App    1.849951    57App    1.852501   122Ap     1.860812  
      58App    1.863294    59App    1.864440   123Ap     1.864465  
     124Ap     1.874835    60App    1.882186   125Ap     1.910689  
      61App    1.911540   126Ap     1.924916   127Ap     1.932205  
     128Ap     1.949004   129Ap     1.966678    62App    1.978562  
     130Ap     1.990164   131Ap     2.007046   132Ap     2.010545  
     133Ap     2.043881   134Ap     2.100996    63App    2.174325  
      64App    2.198792   135Ap     2.202098    65App    2.206760  
     136Ap     2.227463   137Ap     2.250031   138Ap     2.278823  
     139Ap     2.316875   140Ap     2.384942   141Ap     2.423118  
     142Ap     2.454055   143Ap     2.529974    66App    2.551806  
      67App    2.602961   144Ap     2.626631    68App    2.689029  
     145Ap     2.779965   146Ap     2.807798   147Ap     2.844059  
     148Ap     2.883297    69App    2.883996   149Ap     2.903537  
     150Ap     2.927483   151Ap     2.971417    70App    2.992133  
      71App    3.002172   152Ap     3.029079   153Ap     3.048136  
      72App    3.068331   154Ap     3.075900    73App    3.138424  
     155Ap     3.157562    74App    3.158031    75App    3.186506  
     156Ap     3.210899   157Ap     3.243365   158Ap     3.264829  
      76App    3.285648   159Ap     3.288397    77App    3.295676  
      78App    3.301633    79App    3.325622   160Ap     3.334644  
     161Ap     3.344079    80App    3.351779   162Ap     3.362779  
     163Ap     3.416130   164Ap     3.427680   165Ap     3.464532  
      81App    3.486838    82App    3.522137   166Ap     3.548883  
     167Ap     3.566246   168Ap     3.586238    83App    3.589757  
      84App    3.629211   169Ap     3.638794    85App    3.657891  
     170Ap     3.666089   171Ap     3.693427    86App    3.735325  
     172Ap     3.740786   173Ap     3.802801    87App    3.822531  
     174Ap     3.876155    88App    3.901506   175Ap     3.931793  
      89App    3.933116   176Ap     3.950489    90App    4.017890  
     177Ap     4.035891    91App    4.042684   178Ap     4.048234  
     179Ap     4.092877    92App    4.124547   180Ap     4.135114  
     181Ap     4.167112    93App    4.179410    94App    4.206497  
     182Ap     4.207620    95App    4.216020   183Ap     4.228357  
      96App    4.241184   184Ap     4.248446   185Ap     4.276534  
      97App    4.289558   186Ap     4.309133    98App    4.347605  
     187Ap     4.362358    99App    4.388594   188Ap     4.429567  
     189Ap     4.431922   100App    4.454220   190Ap     4.465479  
     191Ap     4.504465   192Ap     4.531209   193Ap     4.563423  
     194Ap     4.579604   195Ap     4.606638   196Ap     4.631298  
     101App    4.671308   197Ap     4.715904   198Ap     4.824445  
     199Ap     4.870311   200Ap     4.917625   201Ap     4.943695  
     202Ap     4.947817   102App    4.969133   103App    4.983841  
     203Ap     4.991421   104App    5.014744   204Ap     5.029280  
     105App    5.039758   106App    5.081265   205Ap     5.109218  
     107App    5.145217   108App    5.202049   206Ap     5.243330  
     109App    5.271061   207Ap     5.274263   208Ap     5.339874  
     209Ap     5.385105   110App    5.395206   111App    5.399059  
     210Ap     5.456684   211Ap     5.496107   112App    5.516067  
     212Ap     5.555813   213Ap     5.568641   113App    5.571309  
     114App    5.610390   214Ap     5.634266   215Ap     5.672432  
     115App    5.744122   216Ap     5.774742   116App    5.795524  
     217Ap     5.820143   117App    5.851237   118App    5.866933  
     218Ap     5.884308   219Ap     5.940198   220Ap     5.990198  
     119App    6.012965   221Ap     6.033006   120App    6.085146  
     222Ap     6.107399   223Ap     6.151641   224Ap     6.170156  
     225Ap     6.321628   226Ap     6.442509   227Ap     6.601425  
     228Ap     6.735204   229Ap     6.815782   230Ap     6.971287  
     231Ap     7.053586   232Ap     7.129232   233Ap     7.174696  
     234Ap     7.318559   121App   10.028600   235Ap    10.035684  
     122App   10.085545   236Ap    10.085784   123App   10.085857  
     237Ap    10.085894   124App   10.092344   238Ap    10.100576  
     239Ap    10.115328   240Ap    10.122011   125App   12.564241  
     241Ap    12.566845   126App   12.573050   242Ap    12.597061  
     243Ap    12.645432   244Ap    16.966820   245Ap    24.416754  
     246Ap    24.734435   247Ap    34.016381   248Ap    34.087722  
     249Ap    34.544142   127App   84.019955   250Ap    84.026823  
     251Ap    84.098025   252Ap    88.156591   253Ap   288.943156  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391250203054

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987775326804922
    Two-Electron Energy =                 266.3918331463225968
    Total Energy =                       -243.6639125020305414



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5627      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5627      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0252      Y:     1.4302      Z:     0.0000     Total:     1.4304


*** tstop() called on g1 at Wed Mar 13 13:02:10 2019
Module time:
	user time   =      89.00 seconds =       1.48 minutes
	system time =       0.82 seconds =       0.01 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =    4343.01 seconds =      72.38 minutes
	system time =      46.48 seconds =       0.77 minutes
	total time  =       1515 seconds =      25.25 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:02:10 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639125020305414 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392862966993145 [Eh]
	 Opposite-Spin Energy      =      -0.8067572316720778 [Eh]
	 Correlation Energy        =      -1.0460435283713923 [Eh]
	 Total Energy              =    -244.7099560304019406 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797620988997715 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681086780064934 [Eh]
	 SCS Correlation Energy    =      -1.0478707769062650 [Eh]
	 SCS Total Energy          =    -244.7117832789367924 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:02:14 2019
Module time:
	user time   =      11.30 seconds =       0.19 minutes
	system time =       0.36 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4354.31 seconds =      72.57 minutes
	system time =      46.84 seconds =       0.78 minutes
	total time  =       1519 seconds =      25.32 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70995603040194)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:02:14 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.584636023319     5.403791982193     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28908  B =      0.00406  C =      0.00401 [cm^-1]
  Rotational constants: A =   8666.50158  B =    121.84219  C =    120.24747 [MHz]
  Nuclear repulsion =  292.210088399850974

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7773492212E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41698644093134   -2.88417e+02   2.52721e-01 
   @DF-RHF iter   1:  -425.75989144918253   -1.37343e+02   2.50757e-01 
   @DF-RHF iter   2:  -412.48326791562909    1.32766e+01   2.05972e-01 DIIS
   @DF-RHF iter   3:  -494.16968278403778   -8.16864e+01   1.37417e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -467.71002205893700    2.64597e+01   9.65297e-02 DIIS
   @DF-RHF iter   5:  -513.28645653035767   -4.55764e+01   9.23725e-02 DIIS
   @DF-RHF iter   6:  -520.96451565747441   -7.67806e+00   6.45482e-02 DIIS
   @DF-RHF iter   7:  -539.73438430742419   -1.87699e+01   1.76882e-02 DIIS
   @DF-RHF iter   8:  -540.17074806353025   -4.36364e-01   6.30539e-03 DIIS
   @DF-RHF iter   9:  -540.22324358906371   -5.24955e-02   1.54256e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.22967511533068   -6.43153e-03   3.52005e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.22967755919456   -2.44386e-06   1.75340e-08 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.22967755919649   -1.93268e-12   1.02139e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.692846     2Ap   -15.680483     3Ap   -15.666339  
       4Ap   -11.489579     5Ap   -11.364373     6Ap    -7.557278  
       7Ap    -5.406679     8Ap    -5.405213     1App   -5.404983  
       9Ap    -2.100277    10Ap    -2.099835     2App   -2.099596  
       3App   -2.098080    11Ap    -2.098072    12Ap    -1.415671  
      13Ap    -1.283851    14Ap    -1.257742    15Ap    -1.042594  
      16Ap    -0.930793    17Ap    -0.869100    18Ap    -0.824357  
      19Ap    -0.754061    20Ap    -0.742731     4App   -0.729216  
      21Ap    -0.705215    22Ap    -0.700960     5App   -0.648061  
      23Ap    -0.644050     6App   -0.507730     7App   -0.490684  
      24Ap    -0.227127    25Ap    -0.221892     8App   -0.221122  

    Virtual:                                                              

      26Ap     0.088533    27Ap     0.113751     9App    0.115266  
      28Ap     0.146192    29Ap     0.172340    30Ap     0.195508  
      10App    0.197412    31Ap     0.206795    32Ap     0.235986  
      33Ap     0.286601    34Ap     0.328433    35Ap     0.423198  
      36Ap     0.433512    37Ap     0.475794    11App    0.556205  
      38Ap     0.572534    39Ap     0.595603    40Ap     0.621913  
      12App    0.638012    41Ap     0.652234    42Ap     0.672972  
      43Ap     0.702215    13App    0.708282    44Ap     0.714033  
      45Ap     0.739994    46Ap     0.766883    14App    0.771003  
      47Ap     0.773478    15App    0.773633    48Ap     0.774838  
      49Ap     0.786114    50Ap     0.793922    16App    0.805940  
      51Ap     0.828124    52Ap     0.842617    53Ap     0.891459  
      54Ap     0.925562    17App    0.931445    18App    0.954700  
      55Ap     0.993612    56Ap     1.026913    19App    1.027899  
      57Ap     1.059514    58Ap     1.118915    59Ap     1.222303  
      60Ap     1.230034    61Ap     1.303548    20App    1.307706  
      21App    1.403062    62Ap     1.408946    22App    1.427859  
      23App    1.492315    63Ap     1.508184    24App    1.509052  
      64Ap     1.548341    65Ap     1.605570    25App    1.698884  
      26App    1.759044    66Ap     1.856759    67Ap     1.912214  
      27App    1.944742    68Ap     1.973276    28App    1.996452  
      69Ap     2.033969    70Ap     2.059889    29App    2.061768  
      71Ap     2.076011    72Ap     2.117779    73Ap     2.123616  
      30App    2.157161    74Ap     2.193405    75Ap     2.218098  
      76Ap     2.265445    77Ap     2.379295    78Ap     2.421823  
      31App    2.509936    79Ap     2.542408    80Ap     2.554170  
      81Ap     2.601930    82Ap     2.663471    32App    2.705564  
      83Ap     2.749988    33App    2.771563    34App    2.801829  
      35App    2.878078    84Ap     2.889169    36App    3.031985  
      37App    3.085480    85Ap     3.159281    38App    3.204755  
      86Ap     3.229213    87Ap     3.271004    88Ap     3.302385  
      89Ap     3.373546    90Ap     3.477471    91Ap     3.503515  
      92Ap     3.524911    93Ap     3.923685    94Ap     3.988146  
      39App   19.306832    95Ap    19.319867    96Ap    19.425319  
      97Ap    56.561667  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22967755919649

   => Energetics <=

    Nuclear Repulsion Energy =            292.2100883998509744
    One-Electron Energy =               -1428.1183542635862977
    Two-Electron Energy =                 595.6785883045388346
    Total Energy =                       -540.2296775591964888


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.584636023319     5.403791982193     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28908  B =      0.00406  C =      0.00401 [cm^-1]
  Rotational constants: A =   8666.50158  B =    121.84219  C =    120.24747 [MHz]
  Nuclear repulsion =  292.210088399850974

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4287713257E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.36866694067089   -5.40369e+02   1.34310e-02 
   @DF-RHF iter   1:  -540.52005886135669   -1.51392e-01   4.48863e-04 
   @DF-RHF iter   2:  -540.52176935527757   -1.71049e-03   8.97220e-05 DIIS
   @DF-RHF iter   3:  -540.52192161328344   -1.52258e-04   3.65198e-05 DIIS
   @DF-RHF iter   4:  -540.52194285891301   -2.12456e-05   1.03200e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.52194693702029   -4.07811e-06   1.30977e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.52194693702472   -4.43379e-12   1.03215e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.689325     2Ap   -15.676287     3Ap   -15.662540  
       4Ap   -11.484274     5Ap   -11.355535     6Ap    -7.579567  
       7Ap    -5.428260     8Ap    -5.427538     1App   -5.427412  
       9Ap    -2.122244    10Ap    -2.122000     2App   -2.121854  
       3App   -2.121034    11Ap    -2.121029    12Ap    -1.425264  
      13Ap    -1.294446    14Ap    -1.269310    15Ap    -1.048833  
      16Ap    -0.934668    17Ap    -0.866141    18Ap    -0.822029  
      19Ap    -0.751250    20Ap    -0.740581     4App   -0.727000  
      21Ap    -0.722348    22Ap    -0.698800     5App   -0.645816  
      23Ap    -0.641770     6App   -0.506450     7App   -0.488700  
      24Ap    -0.244888    25Ap    -0.239389     8App   -0.238633  

    Virtual:                                                              

      26Ap     0.010560    27Ap     0.033665    28Ap     0.053599  
      29Ap     0.077079    30Ap     0.081377     9App    0.084636  
      10App    0.096456    11App    0.105152    31Ap     0.106470  
      32Ap     0.110604    33Ap     0.118945    12App    0.133370  
      34Ap     0.146722    35Ap     0.152765    36Ap     0.165535  
      13App    0.166886    37Ap     0.176138    14App    0.192534  
      38Ap     0.196150    15App    0.207742    39Ap     0.211145  
      40Ap     0.213980    41Ap     0.222575    16App    0.234359  
      42Ap     0.244227    43Ap     0.246499    44Ap     0.256086  
      17App    0.256536    45Ap     0.261218    18App    0.264078  
      46Ap     0.279183    47Ap     0.283572    19App    0.285030  
      48Ap     0.299424    49Ap     0.307723    20App    0.313092  
      50Ap     0.321367    51Ap     0.322457    21App    0.336684  
      52Ap     0.338726    22App    0.340821    53Ap     0.348986  
      54Ap     0.361676    55Ap     0.366802    23App    0.371915  
      56Ap     0.373212    24App    0.395516    57Ap     0.403247  
      58Ap     0.411779    59Ap     0.416320    25App    0.423049  
      60Ap     0.424637    26App    0.428911    61Ap     0.440916  
      62Ap     0.445983    27App    0.461211    63Ap     0.465150  
      64Ap     0.476731    28App    0.488960    65Ap     0.494359  
      66Ap     0.495133    67Ap     0.502361    68Ap     0.516060  
      69Ap     0.520079    29App    0.523991    70Ap     0.535890  
      30App    0.540266    71Ap     0.545552    72Ap     0.562719  
      73Ap     0.564856    31App    0.586420    74Ap     0.586886  
      32App    0.602362    75Ap     0.606006    33App    0.612483  
      76Ap     0.615901    77Ap     0.622149    34App    0.633067  
      78Ap     0.638937    35App    0.657228    79Ap     0.658615  
      80Ap     0.669176    81Ap     0.677704    36App    0.686445  
      82Ap     0.713194    83Ap     0.716097    37App    0.729397  
      84Ap     0.743719    38App    0.748375    85Ap     0.782266  
      86Ap     0.808992    87Ap     0.817420    39App    0.833943  
      88Ap     0.840130    89Ap     0.859149    40App    0.867828  
      90Ap     0.878149    91Ap     0.885677    41App    0.886185  
      92Ap     0.902602    93Ap     0.939069    94Ap     0.957290  
      95Ap     0.977926    96Ap     1.001727    97Ap     1.014206  
      42App    1.025139    98Ap     1.051306    43App    1.063843  
      99Ap     1.069409   100Ap     1.084623    44App    1.091579  
     101Ap     1.115050   102Ap     1.130376   103Ap     1.149637  
      45App    1.156686   104Ap     1.158737   105Ap     1.170405  
      46App    1.171670    47App    1.186277    48App    1.205522  
     106Ap     1.233350   107Ap     1.253339    49App    1.269773  
     108Ap     1.270746    50App    1.274472   109Ap     1.275043  
      51App    1.279153   110Ap     1.290049    52App    1.291534  
     111Ap     1.302952    53App    1.321225   112Ap     1.334450  
     113Ap     1.339905    54App    1.342584   114Ap     1.369461  
      55App    1.388287   115Ap     1.401972   116Ap     1.407581  
     117Ap     1.451968    56App    1.469567   118Ap     1.476381  
     119Ap     1.492833   120Ap     1.520759   121Ap     1.553745  
     122Ap     1.578843    57App    1.589004   123Ap     1.600177  
     124Ap     1.611971   125Ap     1.622903    58App    1.638276  
      59App    1.658250   126Ap     1.677866   127Ap     1.695408  
     128Ap     1.716097   129Ap     1.721693   130Ap     1.731682  
      60App    1.733085   131Ap     1.770419    61App    1.787635  
      62App    1.814145   132Ap     1.822202    63App    1.917793  
     133Ap     1.921510    64App    1.927363   134Ap     1.945461  
      65App    1.962507   135Ap     1.973016   136Ap     1.997722  
      66App    2.001051   137Ap     2.027211   138Ap     2.060508  
      67App    2.083982   139Ap     2.098413   140Ap     2.105017  
     141Ap     2.124005   142Ap     2.148635   143Ap     2.220229  
      68App    2.266101   144Ap     2.348281   145Ap     2.422953  
     146Ap     2.490639   147Ap     2.528891   148Ap     2.561559  
     149Ap     2.629951    69App    2.669734    70App    2.716736  
     150Ap     2.721358    71App    2.786643   151Ap     2.894897  
     152Ap     2.910604   153Ap     2.962451    72App    2.972019  
     154Ap     2.989490   155Ap     3.008277   156Ap     3.020636  
     157Ap     3.069782    73App    3.077617    74App    3.108793  
     158Ap     3.135257   159Ap     3.152839    75App    3.174185  
     160Ap     3.189002    76App    3.228363    77App    3.251711  
     161Ap     3.265375    78App    3.292462   162Ap     3.309106  
     163Ap     3.352350   164Ap     3.369048    79App    3.387756  
     165Ap     3.394891    80App    3.405646    81App    3.415357  
     166Ap     3.434895    82App    3.440062   167Ap     3.460052  
      83App    3.467056   168Ap     3.477512   169Ap     3.517273  
     170Ap     3.529849   171Ap     3.567522    84App    3.570914  
      85App    3.633265    86App    3.635325    87App    3.635612  
     172Ap     3.635650   173Ap     3.641890    88App    3.646640  
     174Ap     3.656636   175Ap     3.667107   176Ap     3.675799  
     177Ap     3.686279   178Ap     3.700748    89App    3.700943  
      90App    3.728242   179Ap     3.744615    91App    3.747770  
     180Ap     3.767897   181Ap     3.797494    92App    3.830550  
     182Ap     3.845559   183Ap     3.904730    93App    3.928985  
     184Ap     3.969537    94App    4.016884   185Ap     4.033489  
      95App    4.049472   186Ap     4.050748    96App    4.117099  
     187Ap     4.145504   188Ap     4.153891    97App    4.163236  
     189Ap     4.198498    98App    4.228903   190Ap     4.267096  
      99App    4.272597   191Ap     4.311860   192Ap     4.317823  
     100App    4.318183   101App    4.334457   193Ap     4.349337  
     102App    4.364966   103App    4.390794   194Ap     4.397788  
     195Ap     4.428274   104App    4.454780   196Ap     4.474957  
     105App    4.487490   197Ap     4.531211   198Ap     4.538331  
     106App    4.541782   199Ap     4.565344   200Ap     4.615260  
     201Ap     4.641992   202Ap     4.668432   203Ap     4.682632  
     204Ap     4.709730   205Ap     4.729314   107App    4.759088  
     206Ap     4.826066   207Ap     4.915664   208Ap     4.926163  
     209Ap     4.979353   210Ap     5.013756   211Ap     5.050292  
     212Ap     5.067222   108App    5.085922   109App    5.098091  
     213Ap     5.100794   110App    5.117671   214Ap     5.142701  
     111App    5.143029   112App    5.200755   215Ap     5.219228  
     113App    5.250288   114App    5.299314   216Ap     5.347866  
     115App    5.363076   217Ap     5.381000   218Ap     5.451395  
     219Ap     5.482570   116App    5.503304   117App    5.505135  
     220Ap     5.554100   221Ap     5.599063   118App    5.619907  
     119App    5.656624   222Ap     5.658336   223Ap     5.677344  
     120App    5.711099   224Ap     5.728864   225Ap     5.775579  
     121App    5.857521   226Ap     5.879241   122App    5.907197  
     227Ap     5.927743   123App    5.945637   124App    5.978002  
     228Ap     5.982086   229Ap     6.058065   230Ap     6.097594  
     125App    6.130155   231Ap     6.144635   126App    6.195153  
     232Ap     6.210421   233Ap     6.257250   234Ap     6.288226  
     235Ap     6.434621   236Ap     6.548608   237Ap     6.712684  
     238Ap     6.847521   239Ap     6.932248   240Ap     7.087897  
     241Ap     7.170405   242Ap     7.244720   243Ap     7.293054  
     244Ap     7.432527   245Ap    24.527346   246Ap    24.819942  
     247Ap    34.130734   248Ap    34.198024   249Ap    34.656620  
     127App   35.384550   250Ap    35.390343   251Ap    35.451259  
     252Ap    43.683582   253Ap   118.850062  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52194693702472

   => Energetics <=

    Nuclear Repulsion Energy =            292.2100883998509744
    One-Electron Energy =               -1428.1736477834151628
    Two-Electron Energy =                 595.4416124465394660
    Total Energy =                       -540.5219469370247225



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -74.8632      Y:   255.2922      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    77.4778      Y:  -263.6506      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.6146      Y:    -8.3584      Z:     0.0000     Total:     8.7578

  Dipole Moment: [D]
     X:     6.6457      Y:   -21.2449      Z:     0.0000     Total:    22.2601


*** tstop() called on g1 at Wed Mar 13 13:02:49 2019
Module time:
	user time   =     104.00 seconds =       1.73 minutes
	system time =       1.11 seconds =       0.02 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =    4458.32 seconds =      74.31 minutes
	system time =      47.95 seconds =       0.80 minutes
	total time  =       1554 seconds =      25.90 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:02:49 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5219469370247225 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4529064491307836 [Eh]
	 Opposite-Spin Energy      =      -1.1895502240754139 [Eh]
	 Correlation Energy        =      -1.6424566732061976 [Eh]
	 Total Energy              =    -542.1644036102309201 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1509688163769279 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4274602688904967 [Eh]
	 SCS Correlation Energy    =      -1.5784290852674245 [Eh]
	 SCS Total Energy          =    -542.1003760222921528 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:02:53 2019
Module time:
	user time   =      14.12 seconds =       0.24 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4472.44 seconds =      74.54 minutes
	system time =      48.39 seconds =       0.81 minutes
	total time  =       1558 seconds =      25.97 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.16440361023092)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046402970393        0.000000000000        0.000000000000
        2     -542.164403610231      -74.046522504558      -74.046522504558

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.3   -74.046523
Molecule: Setting geometry variable R to 3.400000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:02:54 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.635970660390     5.489610133169     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28826  B =      0.00393  C =      0.00388 [cm^-1]
  Rotational constants: A =   8641.91550  B =    117.87903  C =    116.38128 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7777747648E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.93431442853639   -3.09343e+01   2.46345e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -164.13263433466733   -1.33198e+02   2.73369e-01 
   @DF-RHF iter   2:  -290.15358991805942   -1.26021e+02   1.54696e-01 DIIS
   @DF-RHF iter   3:  -295.21805641872174   -5.06447e+00   3.22923e-02 DIIS
   @DF-RHF iter   4:  -296.67994749365442   -1.46189e+00   7.80396e-03 DIIS
   @DF-RHF iter   5:  -296.72368539408876   -4.37379e-02   1.45933e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72625900410992   -2.57361e-03   1.81195e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72626044772886   -1.44362e-06   2.10191e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72626044773125   -2.38742e-12   7.36254e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.436470     2Ap    -5.284996     3Ap    -5.284788  
       1App   -5.284745     4Ap    -1.978525     5Ap    -1.978470  
       2App   -1.978427     3App   -1.978206     6Ap    -1.978203  
       7Ap    -0.583311     4App   -0.104875     8Ap    -0.104793  
       9Ap    -0.104046  

    Virtual:                                                              

      10Ap     0.163160    11Ap     0.232670    12Ap     0.242260  
       5App    0.307497    13Ap     0.319826    14Ap     0.321536  
      15Ap     0.367273    16Ap     0.413189    17Ap     0.457253  
      18Ap     0.470159     6App    0.482971    19Ap     0.549175  
      20Ap     0.577978     7App    0.591239    21Ap     0.615250  
      22Ap     0.670968    23Ap     0.703409     8App    0.716169  
      24Ap     0.735411     9App    0.778457    25Ap     0.792471  
      10App    0.823217    26Ap     0.824277    27Ap     0.835265  
      28Ap     0.857734    29Ap     0.874469    11App    0.890260  
      30Ap     0.890276    12App    0.890603    31Ap     0.896435  
      13App    0.937034    32Ap     0.956300    33Ap     1.008630  
      34Ap     1.035762    35Ap     1.101272    36Ap     1.174395  
      37Ap     1.210397    38Ap     1.312979    39Ap     1.353240  
      14App    1.592096    40Ap     1.663760    41Ap     1.751401  
      42Ap     1.794071    43Ap     1.826874    44Ap     1.841373  
      45Ap     1.870356    46Ap     1.929682    15App    2.010378  
      47Ap     2.023159    48Ap     2.139997    16App    2.143182  
      17App    2.164573    49Ap     2.167122    18App    2.219016  
      19App    2.250013    50Ap     2.263810    20App    2.282070  
      51Ap     2.319102    52Ap     2.353963    21App    2.382758  
      53Ap     2.418627    54Ap     2.436718    55Ap     2.467628  
      22App    2.474077    56Ap     2.501669    23App    2.540087  
      57Ap     2.656502    58Ap     2.719189    59Ap     2.742003  
      24App    2.775408    60Ap     2.800652    61Ap     2.919184  
      25App    2.925258    26App    2.946738    62Ap     3.037427  
      63Ap     3.045100    64Ap     3.134520    27App    3.187185  
      65Ap     3.214746    66Ap     3.263710    67Ap     3.296882  
      68Ap     3.333671    69Ap     3.427229    70Ap     3.508960  
      28App    3.512573    71Ap     3.577480    72Ap     3.654206  
      73Ap     3.950983    29App    4.009885    30App    4.032331  
      31App    4.077184    32App    4.120768    33App    4.171337  
      34App    4.199093    35App    4.293031    74Ap     4.337015  
      75Ap     4.371516    36App    4.434573    76Ap     4.453470  
      37App    4.455118    77Ap     4.512971    78Ap     4.680130  
      79Ap     4.845345    80Ap     4.943748    81Ap     5.063701  
      82Ap     5.111603    38App    5.238541    83Ap     5.266211  
      84Ap     5.487591    85Ap     5.892688    86Ap     6.273723  
      87Ap     6.291507    88Ap     6.396399    89Ap     6.410981  
      39App   19.426683    90Ap    19.437636    91Ap    19.514972  
      92Ap    19.542191    93Ap    19.733191    94Ap    26.742079  
      95Ap    26.902613    96Ap    27.006041    97Ap    56.675939  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72626044773125

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2928140308345064
    Two-Electron Energy =                 228.5665535831032571
    Total Energy =                       -296.7262604477312493


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.635970660390     5.489610133169     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28826  B =      0.00393  C =      0.00388 [cm^-1]
  Rotational constants: A =   8641.91550  B =    117.87903  C =    116.38128 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4384971761E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73077427403587   -2.96731e+02   1.22010e-03 
   @DF-RHF iter   1:  -296.74243855382707   -1.16643e-02   1.60587e-04 
   @DF-RHF iter   2:  -296.74348139664596   -1.04284e-03   4.96532e-05 DIIS
   @DF-RHF iter   3:  -296.74362203625600   -1.40640e-04   1.11478e-05 DIIS
   @DF-RHF iter   4:  -296.74362557120452   -3.53495e-06   4.16275e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74362609932911   -5.28125e-07   2.30240e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74362609932933   -2.27374e-13   1.96433e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464727     1App   -5.312911     2Ap    -5.312911  
       3Ap    -5.312910     4Ap    -2.006812     2App   -2.006810  
       5Ap    -2.006809     6Ap    -2.006807     3App   -2.006807  
       7Ap    -0.607775     4App   -0.126168     8Ap    -0.126156  
       9Ap    -0.126124  

    Virtual:                                                              

      10Ap     0.109314    11Ap     0.155826    12Ap     0.163636  
       5App    0.183143    13Ap     0.185514    14Ap     0.187223  
       6App    0.200261    15Ap     0.217293    16Ap     0.221696  
      17Ap     0.225890    18Ap     0.241683     7App    0.258817  
       8App    0.280989    19Ap     0.283476    20Ap     0.290915  
      21Ap     0.301336    22Ap     0.309036    23Ap     0.322791  
       9App    0.325033    10App    0.332465    24Ap     0.335482  
      25Ap     0.345713    11App    0.350288    26Ap     0.354063  
      27Ap     0.363430    12App    0.377293    28Ap     0.383351  
      13App    0.383773    29Ap     0.394483    30Ap     0.414814  
      31Ap     0.415595    14App    0.421330    32Ap     0.424969  
      33Ap     0.446973    34Ap     0.449631    15App    0.453990  
      35Ap     0.454745    16App    0.466998    36Ap     0.470796  
      17App    0.477206    37Ap     0.500553    18App    0.505197  
      38Ap     0.508785    39Ap     0.525731    40Ap     0.535741  
      19App    0.538461    20App    0.545032    41Ap     0.545549  
      42Ap     0.554015    21App    0.568235    43Ap     0.568864  
      44Ap     0.577049    45Ap     0.585574    46Ap     0.596495  
      22App    0.612740    47Ap     0.619741    48Ap     0.628177  
      23App    0.634825    49Ap     0.637867    50Ap     0.646274  
      51Ap     0.668337    24App    0.681613    52Ap     0.684874  
      53Ap     0.692931    25App    0.706932    54Ap     0.707238  
      55Ap     0.719109    26App    0.719567    27App    0.732785  
      56Ap     0.736514    28App    0.741444    57Ap     0.751312  
      58Ap     0.764421    29App    0.765141    59Ap     0.777697  
      30App    0.788156    60Ap     0.792707    61Ap     0.800089  
      31App    0.808683    62Ap     0.817629    63Ap     0.823733  
      64Ap     0.855062    65Ap     0.863684    32App    0.870943  
      66Ap     0.889393    67Ap     0.897948    68Ap     0.902097  
      33App    0.914251    34App    0.926155    69Ap     0.933521  
      70Ap     0.972237    71Ap     0.993100    35App    1.009993  
      72Ap     1.015143    73Ap     1.025993    74Ap     1.058978  
      75Ap     1.090199    76Ap     1.101340    77Ap     1.117064  
      36App    1.124198    78Ap     1.144650    79Ap     1.217427  
      80Ap     1.231940    81Ap     1.306718    37App    1.326434  
      82Ap     1.350180    38App    1.377746    83Ap     1.383729  
      39App    1.387163    84Ap     1.387292    40App    1.388503  
      85Ap     1.397552    41App    1.406237    86Ap     1.416615  
      42App    1.418508    87Ap     1.428593    43App    1.450097  
      88Ap     1.458955    89Ap     1.461174    90Ap     1.479972  
      44App    1.492811    91Ap     1.501137    45App    1.503349  
      92Ap     1.520491    46App    1.528807    93Ap     1.533282  
      94Ap     1.552657    95Ap     1.579117    96Ap     1.593504  
      47App    1.594079    97Ap     1.602049    48App    1.616947  
      98Ap     1.622591    99Ap     1.653754    49App    1.656701  
     100Ap     1.660382    50App    1.680763   101Ap     1.689789  
      51App    1.700928   102Ap     1.701381    52App    1.712958  
     103Ap     1.716853   104Ap     1.725599   105Ap     1.734288  
      53App    1.746312   106Ap     1.746507   107Ap     1.783356  
      54App    1.805017   108Ap     1.812203   109Ap     1.820473  
     110Ap     1.857396   111Ap     1.860772   112Ap     1.876421  
      55App    1.900652   113Ap     1.906227   114Ap     1.937481  
      56App    1.940517   115Ap     1.966202    57App    2.022725  
     116Ap     2.028221    58App    2.030177   117Ap     2.040916  
      59App    2.043794   118Ap     2.062854   119Ap     2.074728  
     120Ap     2.107371   121Ap     2.141007    60App    2.160995  
     122Ap     2.188821   123Ap     2.231134    61App    2.245129  
     124Ap     2.246713    62App    2.272441   125Ap     2.383010  
     126Ap     2.403994    63App    2.464059   127Ap     2.475765  
      64App    2.487570   128Ap     2.502914   129Ap     2.563858  
     130Ap     2.590387   131Ap     2.610726    65App    2.685018  
     132Ap     2.699914    66App    2.757317   133Ap     2.798432  
     134Ap     2.864071   135Ap     2.948561   136Ap     2.989847  
     137Ap     3.142927   138Ap     3.195803   139Ap     3.199379  
     140Ap     3.316517   141Ap     3.362135   142Ap     3.562254  
     143Ap     3.609333    67App    3.700881   144Ap     3.748335  
      68App    3.749200   145Ap     3.749371    69App    3.749729  
     146Ap     3.755143    70App    3.758016   147Ap     3.775253  
      71App    3.780331   148Ap     3.802455    72App    3.834865  
     149Ap     3.905649    73App    3.915045    74App    3.947001  
      75App    3.960702   150Ap     3.968596    76App    3.994440  
      77App    3.999178   151Ap     4.038362    78App    4.097085  
      79App    4.099252   152Ap     4.117863   153Ap     4.125040  
     154Ap     4.151053   155Ap     4.214618    80App    4.253629  
     156Ap     4.263218   157Ap     4.273455   158Ap     4.297357  
     159Ap     4.320460    81App    4.331775    82App    4.402693  
     160Ap     4.419904    83App    4.436624   161Ap     4.463387  
      84App    4.474954   162Ap     4.482836   163Ap     4.534252  
      85App    4.567864   164Ap     4.572067   165Ap     4.622155  
      86App    4.664455    87App    4.675874   166Ap     4.677589  
     167Ap     4.697611    88App    4.709330   168Ap     4.714994  
      89App    4.740404   169Ap     4.761004    90App    4.774131  
      91App    4.790081   170Ap     4.790982   171Ap     4.811101  
     172Ap     4.828605    92App    4.867882   173Ap     4.871646  
     174Ap     4.885011    93App    4.890944    94App    4.907620  
     175Ap     4.922946    95App    4.929977    96App    4.936801  
     176Ap     4.953307    97App    4.960704   177Ap     4.964928  
     178Ap     4.971663    98App    4.985996    99App    4.999894  
     179Ap     5.012057   180Ap     5.028962   181Ap     5.059614  
     182Ap     5.070960   100App    5.090434   183Ap     5.109848  
     184Ap     5.125427   101App    5.147810   185Ap     5.158439  
     102App    5.202319   186Ap     5.229551   187Ap     5.269088  
     188Ap     5.282364   103App    5.301715   189Ap     5.324910  
     190Ap     5.349184   191Ap     5.389396   192Ap     5.458213  
     193Ap     5.493859   104App    5.508284   194Ap     5.522852  
     195Ap     5.578303   196Ap     5.613647   197Ap     5.648735  
     198Ap     5.710318   199Ap     5.811666   200Ap     5.869951  
     201Ap     5.899329   202Ap     5.941743   203Ap     5.979456  
     105App    5.993884   106App    6.112926   204Ap     6.118188  
     205Ap     6.227307   206Ap     6.246511   107App    6.265960  
     108App    6.347604   207Ap     6.381750   109App    6.421764  
     110App    6.487472   111App    6.518805   208Ap     6.524886  
     112App    6.557187   209Ap     6.598977   113App    6.652263  
     210Ap     6.652889   114App    6.799466   211Ap     6.808686  
     212Ap     6.817236   115App    6.836143   213Ap     6.964644  
     214Ap     7.013040   116App    7.087403   215Ap     7.138329  
     216Ap     7.167469   117App    7.253448   118App    7.343751  
     217Ap     7.358898   119App    7.366378   120App    7.413166  
     121App    7.466894   122App    7.472397   218Ap     7.487261  
     123App    7.563890   124App    7.612306   219Ap     7.640791  
     220Ap     7.722199   125App    7.772271   221Ap     7.880751  
     126App    7.919067   222Ap     7.949532   223Ap     7.985006  
     224Ap     8.089215   225Ap     8.141364   226Ap     8.216944  
     227Ap     8.361779   228Ap     8.418721   229Ap     8.734213  
     230Ap     8.788515   231Ap     8.871351   232Ap     8.912088  
     233Ap     8.979341   234Ap     9.488959   235Ap     9.509985  
     236Ap     9.566150   237Ap     9.612563   238Ap     9.852011  
     239Ap     9.878675   240Ap    11.501144   241Ap    11.711093  
     242Ap    14.987735   243Ap    15.032220   244Ap    15.399994  
     127App   35.499066   245Ap    35.504382   246Ap    35.560317  
     247Ap    43.784846   248Ap    67.412349   249Ap    67.581523  
     250Ap    94.743557   251Ap    94.813548   252Ap    95.294042  
     253Ap   118.961474  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74362609932933

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6397938409511426
    Two-Electron Energy =                 227.8961677416217526
    Total Energy =                       -296.7436260993293899



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -77.2884      Y:   259.3465      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    80.3805      Y:  -269.7220      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.0921      Y:   -10.3755      Z:     0.0000     Total:    10.8265

  Dipole Moment: [D]
     X:     7.8594      Y:   -26.3720      Z:     0.0000     Total:    27.5182


*** tstop() called on g1 at Wed Mar 13 13:03:21 2019
Module time:
	user time   =      80.74 seconds =       1.35 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         27 seconds =       0.45 minutes
Total time:
	user time   =    4553.61 seconds =      75.89 minutes
	system time =      48.93 seconds =       0.82 minutes
	total time  =       1586 seconds =      26.43 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:03:21 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436260993293331 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2118657115981681 [Eh]
	 Opposite-Spin Energy      =      -0.3808227082942599 [Eh]
	 Correlation Energy        =      -0.5926884198924280 [Eh]
	 Total Energy              =    -297.3363145192217871 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706219038660560 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4569872499531119 [Eh]
	 SCS Correlation Energy    =      -0.5276091538191678 [Eh]
	 SCS Total Energy          =    -297.2712352531485180 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:03:24 2019
Module time:
	user time   =       9.85 seconds =       0.16 minutes
	system time =       0.27 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    4563.46 seconds =      76.06 minutes
	system time =      49.20 seconds =       0.82 minutes
	total time  =       1589 seconds =      26.48 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33631451922179)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:03:24 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.635970660390     5.489610133169     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28826  B =      0.00393  C =      0.00388 [cm^-1]
  Rotational constants: A =   8641.91550  B =    117.87903  C =    116.38128 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7777747648E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09126184846750   -2.41091e+02   8.26437e-02 
   @DF-RHF iter   1:  -243.22962412034428   -2.13836e+00   1.04188e-02 
   @DF-RHF iter   2:  -243.36109707591993   -1.31473e-01   4.30375e-03 DIIS
   @DF-RHF iter   3:  -243.38499533305429   -2.38983e-02   1.01872e-03 DIIS
   @DF-RHF iter   4:  -243.38726348712083   -2.26815e-03   2.53973e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38743998038396   -1.76493e-04   8.24178e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38743998223015   -1.84619e-09   4.53455e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793845     2Ap   -15.792113     3Ap   -15.791992  
       4Ap   -11.601079     5Ap   -11.447493     6Ap    -1.525456  
       7Ap    -1.389834     8Ap    -1.375720     9Ap    -1.136073  
      10Ap    -1.037856    11Ap    -0.979940    12Ap    -0.940652  
      13Ap    -0.865166    14Ap    -0.861582     1App   -0.827966  
      15Ap    -0.801280     2App   -0.746790    16Ap    -0.727886  
       3App   -0.623842     4App   -0.594408  

    Virtual:                                                              

      17Ap    -0.026088     5App    0.006774    18Ap     0.011228  
      19Ap     0.022687    20Ap     0.052313    21Ap     0.065822  
      22Ap     0.096930    23Ap     0.113535     6App    0.116608  
      24Ap     0.119818     7App    0.156020    25Ap     0.163306  
      26Ap     0.174612    27Ap     0.218304    28Ap     0.229200  
      29Ap     0.317098    30Ap     0.327304    31Ap     0.369072  
       8App    0.470431    32Ap     0.496692    33Ap     0.520517  
       9App    0.533829    34Ap     0.545390    35Ap     0.564832  
      36Ap     0.576983    37Ap     0.696984    38Ap     0.702193  
      10App    0.723510    39Ap     0.727403    40Ap     0.742767  
      41Ap     0.775725    42Ap     0.789855    11App    0.817741  
      12App    0.839273    43Ap     0.851053    44Ap     0.884507  
      45Ap     0.908222    13App    0.927046    46Ap     0.931566  
      47Ap     0.942885    14App    0.969887    48Ap     0.972603  
      15App    0.973102    49Ap     0.974705    50Ap     1.016574  
      16App    1.074371    51Ap     1.082967    52Ap     1.093859  
      53Ap     1.118261    54Ap     1.170715    55Ap     1.195159  
      17App    1.219671    18App    1.288461    56Ap     1.299351  
      19App    1.300278    20App    1.378101    21App    1.397838  
      57Ap     1.404556    58Ap     1.435698    59Ap     1.515005  
      22App    1.618362    23App    1.666600    60Ap     1.744764  
      61Ap     1.787996    24App    1.849557    62Ap     1.882498  
      25App    1.891280    63Ap     1.928418    26App    1.939913  
      64Ap     1.955319    65Ap     1.976274    66Ap     2.002814  
      67Ap     2.012927    27App    2.066017    68Ap     2.093669  
      69Ap     2.106366    70Ap     2.164773    71Ap     2.270796  
      72Ap     2.330462    73Ap     2.423557    28App    2.423637  
      74Ap     2.432131    75Ap     2.502665    76Ap     2.561698  
      29App    2.595270    77Ap     2.637634    30App    2.652840  
      31App    2.686297    32App    2.778295    78Ap     2.801506  
      33App    2.927562    34App    2.972899    79Ap     3.068074  
      35App    3.115651    80Ap     3.138382    81Ap     3.164734  
      82Ap     3.182463    83Ap     3.261252    84Ap     3.350594  
      85Ap     3.386170    86Ap     3.420137    87Ap     3.810788  
      88Ap     3.872945    36App    7.722383    89Ap     7.727002  
      90Ap     7.767090    91Ap     9.166765    37App   10.153538  
      92Ap    10.154082    38App   10.154170    93Ap    10.154433  
      94Ap    10.173172    39App   53.936859    95Ap    53.955663  
      96Ap    54.129645    97Ap   128.381522  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38743998223015

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9389997101385461
    Two-Electron Energy =                 266.1085278435810437
    Total Energy =                       -243.3874399822301484


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.635970660390     5.489610133169     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28826  B =      0.00393  C =      0.00388 [cm^-1]
  Rotational constants: A =   8641.91550  B =    117.87903  C =    116.38128 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4384971761E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52190663309608   -2.43522e+02   1.33741e-02 
   @DF-RHF iter   1:  -243.66290142411668   -1.40995e-01   4.22725e-04 
   @DF-RHF iter   2:  -243.66383750929032   -9.36085e-04   7.49059e-05 DIIS
   @DF-RHF iter   3:  -243.66390121430001   -6.37050e-05   2.75972e-05 DIIS
   @DF-RHF iter   4:  -243.66391068783815   -9.47354e-06   7.09137e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391171027860   -1.02244e-06   1.55077e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391171027871   -1.13687e-13   1.09020e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789517     2Ap   -15.789433     3Ap   -15.787260  
       4Ap   -11.595725     5Ap   -11.440115     6Ap    -1.535206  
       7Ap    -1.400470     8Ap    -1.387147     9Ap    -1.142975  
      10Ap    -1.041997    11Ap    -0.976965    12Ap    -0.938347  
      13Ap    -0.861701    14Ap    -0.858976     1App   -0.826241  
      15Ap    -0.797595     2App   -0.745551    16Ap    -0.727187  
       3App   -0.622279     4App   -0.592863  

    Virtual:                                                              

      17Ap    -0.084646    18Ap    -0.056959    19Ap    -0.055373  
       5App   -0.040958    20Ap    -0.036038    21Ap    -0.026466  
      22Ap    -0.013021     6App   -0.010769    23Ap    -0.008434  
      24Ap     0.003676     7App    0.017624    25Ap     0.037623  
      26Ap     0.043125     8App    0.046338    27Ap     0.049586  
      28Ap     0.057615     9App    0.061527    10App    0.075357  
      29Ap     0.080360    30Ap     0.092752    11App    0.093115  
      31Ap     0.101115    32Ap     0.110575    12App    0.118428  
      33Ap     0.123246    13App    0.125713    34Ap     0.133585  
      35Ap     0.137362    36Ap     0.145319    14App    0.153385  
      37Ap     0.155385    15App    0.155401    38Ap     0.170588  
      39Ap     0.176688    16App    0.183328    40Ap     0.185074  
      41Ap     0.189809    17App    0.200456    42Ap     0.201737  
      43Ap     0.205639    44Ap     0.228363    45Ap     0.233467  
      18App    0.237726    46Ap     0.245967    19App    0.255458  
      47Ap     0.259578    48Ap     0.270231    20App    0.276058  
      49Ap     0.276286    50Ap     0.281452    51Ap     0.305828  
      21App    0.308590    52Ap     0.321136    53Ap     0.325304  
      22App    0.336593    54Ap     0.343864    23App    0.346110  
      55Ap     0.357771    56Ap     0.364538    57Ap     0.373063  
      58Ap     0.383677    24App    0.383860    59Ap     0.393517  
      25App    0.409300    60Ap     0.409932    61Ap     0.419125  
      62Ap     0.431300    63Ap     0.438957    26App    0.444622  
      64Ap     0.446794    65Ap     0.452901    66Ap     0.469911  
      27App    0.480791    67Ap     0.492348    68Ap     0.514140  
      28App    0.515781    69Ap     0.532882    29App    0.545603  
      70Ap     0.555367    30App    0.569135    71Ap     0.574132  
      31App    0.580448    72Ap     0.584787    32App    0.610513  
      33App    0.610962    73Ap     0.614431    74Ap     0.620597  
      34App    0.623909    75Ap     0.636853    76Ap     0.640057  
      77Ap     0.657930    35App    0.658335    78Ap     0.684595  
      79Ap     0.700156    80Ap     0.719696    81Ap     0.729428  
      82Ap     0.741597    36App    0.744225    37App    0.758988  
      83Ap     0.763285    84Ap     0.779067    85Ap     0.785356  
      38App    0.788401    86Ap     0.808795    87Ap     0.827561  
      88Ap     0.867799    89Ap     0.896540    90Ap     0.911466  
      39App    0.928683    91Ap     0.949049    92Ap     0.956214  
      40App    0.961412    93Ap     0.974091    41App    0.981118  
      94Ap     0.983958    95Ap     1.008559    96Ap     1.032065  
      97Ap     1.041978    42App    1.055059    98Ap     1.063013  
      43App    1.065791    44App    1.089114    45App    1.110755  
      99Ap     1.122181   100Ap     1.134747    46App    1.167551  
     101Ap     1.174425   102Ap     1.177084    47App    1.208329  
     103Ap     1.209431    48App    1.239934   104Ap     1.264574  
     105Ap     1.289940    49App    1.290552   106Ap     1.305040  
     107Ap     1.336803    50App    1.368848   108Ap     1.375330  
     109Ap     1.384949   110Ap     1.405756   111Ap     1.449124  
     112Ap     1.462618   113Ap     1.502256   114Ap     1.514107  
      51App    1.518524    52App    1.549224   115Ap     1.569263  
     116Ap     1.598478   117Ap     1.620818   118Ap     1.634174  
      53App    1.640377   119Ap     1.667825    54App    1.678667  
      55App    1.715736   120Ap     1.735850   121Ap     1.838555  
      56App    1.850107    57App    1.854296   122Ap     1.861874  
      58App    1.865178    59App    1.866449   123Ap     1.866492  
     124Ap     1.874665    60App    1.881199    61App    1.908787  
     125Ap     1.910996   126Ap     1.924194   127Ap     1.929375  
     128Ap     1.948923   129Ap     1.967702    62App    1.978504  
     130Ap     1.990581   131Ap     2.005436   132Ap     2.007113  
     133Ap     2.044749   134Ap     2.101217    63App    2.174371  
      64App    2.200815   135Ap     2.203325    65App    2.207714  
     136Ap     2.225366   137Ap     2.249553   138Ap     2.279577  
     139Ap     2.313521   140Ap     2.384785   141Ap     2.419247  
     142Ap     2.453367   143Ap     2.529868    66App    2.551099  
      67App    2.602759   144Ap     2.626235    68App    2.689002  
     145Ap     2.779180   146Ap     2.806063   147Ap     2.841504  
     148Ap     2.882619    69App    2.883955   149Ap     2.902244  
     150Ap     2.927136   151Ap     2.971284    70App    2.992098  
      71App    3.002062   152Ap     3.028842   153Ap     3.047502  
      72App    3.067865   154Ap     3.074642    73App    3.138367  
     155Ap     3.157410    74App    3.157995    75App    3.186439  
     156Ap     3.210356   157Ap     3.242784   158Ap     3.264532  
      76App    3.285187   159Ap     3.287898    77App    3.295487  
      78App    3.301351    79App    3.325598   160Ap     3.333960  
     161Ap     3.344044    80App    3.351685   162Ap     3.362675  
     163Ap     3.416122   164Ap     3.427388   165Ap     3.464406  
      81App    3.486828    82App    3.522087   166Ap     3.548593  
     167Ap     3.565969   168Ap     3.586111    83App    3.589660  
      84App    3.629178   169Ap     3.638714    85App    3.657819  
     170Ap     3.665869   171Ap     3.693005    86App    3.735309  
     172Ap     3.740715   173Ap     3.802527    87App    3.822499  
     174Ap     3.876103    88App    3.901487   175Ap     3.931580  
      89App    3.933035   176Ap     3.950201    90App    4.017876  
     177Ap     4.035810    91App    4.042646   178Ap     4.048260  
     179Ap     4.092674    92App    4.124533   180Ap     4.130647  
     181Ap     4.162627    93App    4.179385    94App    4.206425  
     182Ap     4.207214    95App    4.215943   183Ap     4.227009  
      96App    4.241016   184Ap     4.246701   185Ap     4.276006  
      97App    4.289414   186Ap     4.308642    98App    4.347318  
     187Ap     4.361827    99App    4.388409   188Ap     4.429435  
     189Ap     4.431651   100App    4.454172   190Ap     4.465244  
     191Ap     4.504427   192Ap     4.530985   193Ap     4.563300  
     194Ap     4.579321   195Ap     4.606497   196Ap     4.631111  
     101App    4.671256   197Ap     4.714739   198Ap     4.824190  
     199Ap     4.869383   200Ap     4.917575   201Ap     4.943594  
     202Ap     4.946747   102App    4.968625   103App    4.983585  
     203Ap     4.991312   104App    5.014648   204Ap     5.028274  
     105App    5.039746   106App    5.080434   205Ap     5.109014  
     107App    5.144880   108App    5.202029   206Ap     5.243086  
     109App    5.271026   207Ap     5.274077   208Ap     5.339413  
     209Ap     5.385075   110App    5.394958   111App    5.399029  
     210Ap     5.456577   211Ap     5.496024   112App    5.516034  
     212Ap     5.555656   213Ap     5.568225   113App    5.571281  
     114App    5.610369   214Ap     5.634096   215Ap     5.672310  
     115App    5.744108   216Ap     5.774569   116App    5.795473  
     217Ap     5.820038   117App    5.851186   118App    5.866898  
     218Ap     5.884269   219Ap     5.939977   220Ap     5.989984  
     119App    6.012954   221Ap     6.032963   120App    6.085141  
     222Ap     6.107249   223Ap     6.151454   224Ap     6.169931  
     225Ap     6.321005   226Ap     6.442424   227Ap     6.601391  
     228Ap     6.734974   229Ap     6.815438   230Ap     6.970902  
     231Ap     7.053008   232Ap     7.128878   233Ap     7.173973  
     234Ap     7.318551   121App   10.030796   235Ap    10.037124  
     236Ap    10.086924   122App   10.087764   123App   10.088091  
     237Ap    10.088113   124App   10.093265   238Ap    10.100405  
     239Ap    10.114540   240Ap    10.118672   125App   12.566393  
     241Ap    12.568446   126App   12.574293   242Ap    12.595303  
     243Ap    12.642121   244Ap    16.955368   245Ap    24.416147  
     246Ap    24.734402   247Ap    34.015663   248Ap    34.086674  
     249Ap    34.542184   127App   84.022139   250Ap    84.028387  
     251Ap    84.093795   252Ap    88.142459   253Ap   288.933522  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391171027871

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987866040243034
    Two-Electron Energy =                 266.3918430094182668
    Total Energy =                       -243.6639117102786827



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5627      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5627      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0252      Y:     1.4302      Z:     0.0000     Total:     1.4304


*** tstop() called on g1 at Wed Mar 13 13:04:11 2019
Module time:
	user time   =      99.36 seconds =       1.66 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         47 seconds =       0.78 minutes
Total time:
	user time   =    4662.83 seconds =      77.71 minutes
	system time =      49.96 seconds =       0.83 minutes
	total time  =       1636 seconds =      27.27 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:04:11 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639117102787111 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392847097575325 [Eh]
	 Opposite-Spin Energy      =      -0.8067509403576307 [Eh]
	 Correlation Energy        =      -1.0460356501151633 [Eh]
	 Total Energy              =    -244.7099473603938691 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797615699191775 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681011284291569 [Eh]
	 SCS Correlation Energy    =      -1.0478626983483343 [Eh]
	 SCS Total Energy          =    -244.7117744086270363 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:04:16 2019
Module time:
	user time   =      10.78 seconds =       0.18 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4673.61 seconds =      77.89 minutes
	system time =      50.33 seconds =       0.84 minutes
	total time  =       1641 seconds =      27.35 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70994736039387)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:04:16 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.635970660390     5.489610133169     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28826  B =      0.00393  C =      0.00388 [cm^-1]
  Rotational constants: A =   8641.91550  B =    117.87903  C =    116.38128 [MHz]
  Nuclear repulsion =  290.403945037832386

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7777747648E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.38317597820185   -2.88383e+02   2.50643e-01 
   @DF-RHF iter   1:  -425.35007398529649   -1.36967e+02   2.48721e-01 
   @DF-RHF iter   2:  -412.42568708259779    1.29244e+01   2.05716e-01 DIIS
   @DF-RHF iter   3:  -494.43894254898623   -8.20133e+01   1.39237e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -467.62166325831629    2.68173e+01   9.63845e-02 DIIS
   @DF-RHF iter   5:  -513.02583888727236   -4.54042e+01   9.31690e-02 DIIS
   @DF-RHF iter   6:  -520.62906965473519   -7.60323e+00   6.61765e-02 DIIS
   @DF-RHF iter   7:  -539.70463073856104   -1.90756e+01   1.80176e-02 DIIS
   @DF-RHF iter   8:  -540.14750053537966   -4.42870e-01   6.91129e-03 DIIS
   @DF-RHF iter   9:  -540.21677140322322   -6.92709e-02   1.76461e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.22696585302583   -1.01944e-02   5.91719e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.22697821143402   -1.23584e-05   1.48124e-07 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.22697821156078   -1.26761e-10   9.64323e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.694973     2Ap   -15.683030     3Ap   -15.669786  
       4Ap   -11.492206     5Ap   -11.365898     6Ap    -7.554331  
       7Ap    -5.403701     8Ap    -5.402268     1App   -5.402063  
       9Ap    -2.097288    10Ap    -2.096851     2App   -2.096638  
       3App   -2.095157    11Ap    -2.095150    12Ap    -1.418174  
      13Ap    -1.286229    14Ap    -1.260624    15Ap    -1.044492  
      16Ap    -0.933148    17Ap    -0.871671    18Ap    -0.827128  
      19Ap    -0.756497    20Ap    -0.745660     4App   -0.731226  
      21Ap    -0.706234    22Ap    -0.699222     5App   -0.650222  
      23Ap    -0.645615     6App   -0.510206     7App   -0.493313  
      24Ap    -0.223861    25Ap    -0.219068     8App   -0.218375  

    Virtual:                                                              

      26Ap     0.086737    27Ap     0.112160     9App    0.112832  
      28Ap     0.143930    29Ap     0.169850    30Ap     0.193326  
      10App    0.195994    31Ap     0.203718    32Ap     0.232885  
      33Ap     0.283052    34Ap     0.326120    35Ap     0.420546  
      36Ap     0.431218    37Ap     0.473452    11App    0.554644  
      38Ap     0.572033    39Ap     0.593605    40Ap     0.619710  
      12App    0.635740    41Ap     0.649841    42Ap     0.670821  
      43Ap     0.700280    13App    0.710957    44Ap     0.713757  
      45Ap     0.741847    46Ap     0.769555    47Ap     0.770670  
      14App    0.773956    48Ap     0.776385    15App    0.776433  
      49Ap     0.784507    50Ap     0.791567    16App    0.804479  
      51Ap     0.826445    52Ap     0.839164    53Ap     0.888201  
      54Ap     0.922089    17App    0.928975    18App    0.951774  
      55Ap     0.991079    56Ap     1.024037    19App    1.025667  
      57Ap     1.055795    58Ap     1.105130    59Ap     1.216065  
      60Ap     1.227358    61Ap     1.301011    20App    1.306022  
      21App    1.400510    62Ap     1.405983    22App    1.424509  
      23App    1.489510    63Ap     1.505876    24App    1.506450  
      64Ap     1.545498    65Ap     1.603755    25App    1.697462  
      26App    1.757167    66Ap     1.854171    67Ap     1.908391  
      27App    1.942950    68Ap     1.971465    28App    1.993984  
      69Ap     2.031750    70Ap     2.056806    29App    2.058678  
      71Ap     2.073833    72Ap     2.115039    73Ap     2.120105  
      30App    2.155343    74Ap     2.191141    75Ap     2.215405  
      76Ap     2.263224    77Ap     2.376692    78Ap     2.419991  
      31App    2.508298    79Ap     2.539795    80Ap     2.549921  
      81Ap     2.599578    82Ap     2.661155    32App    2.703022  
      83Ap     2.746167    33App    2.768656    34App    2.799095  
      35App    2.875886    84Ap     2.887471    36App    3.029650  
      37App    3.082784    85Ap     3.157439    38App    3.202989  
      86Ap     3.227363    87Ap     3.268625    88Ap     3.299262  
      89Ap     3.370438    90Ap     3.472403    91Ap     3.500534  
      92Ap     3.522411    93Ap     3.920620    94Ap     3.985334  
      39App   19.309649    95Ap    19.320399    96Ap    19.418576  
      97Ap    56.558113  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22697821156078

   => Energetics <=

    Nuclear Repulsion Energy =            290.4039450378323863
    One-Electron Energy =               -1424.4812344959132133
    Two-Electron Energy =                 593.8503112465201639
    Total Energy =                       -540.2269782115607768


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.635970660390     5.489610133169     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28826  B =      0.00393  C =      0.00388 [cm^-1]
  Rotational constants: A =   8641.91550  B =    117.87903  C =    116.38128 [MHz]
  Nuclear repulsion =  290.403945037832386

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4384971761E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.36597226966319   -5.40366e+02   1.34300e-02 
   @DF-RHF iter   1:  -540.51762636146088   -1.51654e-01   4.49590e-04 
   @DF-RHF iter   2:  -540.51935558931837   -1.72923e-03   8.99712e-05 DIIS
   @DF-RHF iter   3:  -540.51950904800401   -1.53459e-04   3.65477e-05 DIIS
   @DF-RHF iter   4:  -540.51953022238285   -2.11744e-05   1.02488e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51953419044264   -3.96806e-06   1.30543e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.51953419044571   -3.06954e-12   1.02497e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.691351     2Ap   -15.678648     3Ap   -15.665739  
       4Ap   -11.486736     5Ap   -11.357016     6Ap    -7.577339  
       7Ap    -5.426030     8Ap    -5.425304     1App   -5.425188  
       9Ap    -2.120008    10Ap    -2.119762     2App   -2.119629  
       3App   -2.118806    11Ap    -2.118802    12Ap    -1.427616  
      13Ap    -1.296672    14Ap    -1.272007    15Ap    -1.050638  
      16Ap    -0.936891    17Ap    -0.868545    18Ap    -0.824627  
      19Ap    -0.753487    20Ap    -0.743266     4App   -0.728911  
      21Ap    -0.720053    22Ap    -0.700910     5App   -0.647875  
      23Ap    -0.643291     6App   -0.508797     7App   -0.491147  
      24Ap    -0.242098    25Ap    -0.237084     8App   -0.236413  

    Virtual:                                                              

      26Ap     0.009329    27Ap     0.032407    28Ap     0.052195  
      29Ap     0.075925    30Ap     0.080195     9App    0.083569  
      10App    0.095160    11App    0.104940    31Ap     0.105635  
      32Ap     0.110561    33Ap     0.119171    12App    0.131943  
      34Ap     0.145240    35Ap     0.151335    36Ap     0.163146  
      13App    0.165279    37Ap     0.174600    14App    0.190892  
      38Ap     0.194378    15App    0.206460    39Ap     0.209635  
      40Ap     0.211748    41Ap     0.221001    16App    0.234210  
      42Ap     0.244195    43Ap     0.245044    44Ap     0.254534  
      17App    0.255775    45Ap     0.259752    18App    0.262520  
      46Ap     0.277770    47Ap     0.281727    19App    0.282921  
      48Ap     0.297825    49Ap     0.304965    20App    0.310683  
      50Ap     0.319834    51Ap     0.321893    21App    0.335120  
      52Ap     0.336733    22App    0.338721    53Ap     0.347209  
      54Ap     0.360157    55Ap     0.365183    23App    0.370189  
      56Ap     0.371282    24App    0.393759    57Ap     0.401778  
      58Ap     0.409942    59Ap     0.414423    25App    0.421821  
      60Ap     0.422480    26App    0.427707    61Ap     0.439298  
      62Ap     0.444255    27App    0.459695    63Ap     0.463439  
      64Ap     0.475663    28App    0.487882    65Ap     0.492266  
      66Ap     0.493473    67Ap     0.501550    68Ap     0.514226  
      69Ap     0.518388    29App    0.521262    70Ap     0.531436  
      30App    0.538238    71Ap     0.543143    72Ap     0.560475  
      73Ap     0.562197    74Ap     0.583493    31App    0.583963  
      75Ap     0.604205    32App    0.604791    33App    0.613771  
      76Ap     0.615787    77Ap     0.618850    34App    0.631343  
      78Ap     0.636575    79Ap     0.654701    35App    0.655066  
      80Ap     0.666141    81Ap     0.677370    36App    0.682012  
      82Ap     0.711803    83Ap     0.713696    37App    0.724788  
      84Ap     0.741205    38App    0.746197    85Ap     0.780113  
      86Ap     0.806228    87Ap     0.815515    39App    0.831691  
      88Ap     0.838000    89Ap     0.856986    40App    0.865611  
      90Ap     0.875558    91Ap     0.882868    41App    0.883596  
      92Ap     0.898407    93Ap     0.936579    94Ap     0.946807  
      95Ap     0.975250    96Ap     0.998706    97Ap     1.011769  
      42App    1.023251    98Ap     1.048576    43App    1.061818  
      99Ap     1.063693   100Ap     1.081801    44App    1.089087  
     101Ap     1.112443   102Ap     1.124169   103Ap     1.145754  
     104Ap     1.154389    45App    1.154820   105Ap     1.167733  
      46App    1.169669    47App    1.184032    48App    1.203686  
     106Ap     1.231177   107Ap     1.249744   108Ap     1.269801  
      49App    1.270246    50App    1.276550   109Ap     1.277110  
      51App    1.278321   110Ap     1.288756    52App    1.289975  
     111Ap     1.300302    53App    1.318580   112Ap     1.325725  
     113Ap     1.334441    54App    1.340458   114Ap     1.367042  
      55App    1.385665   115Ap     1.401378   116Ap     1.405688  
     117Ap     1.451255    56App    1.467170   118Ap     1.474726  
     119Ap     1.490975   120Ap     1.517541   121Ap     1.552217  
     122Ap     1.581663    57App    1.590838   123Ap     1.601117  
     124Ap     1.609832   125Ap     1.621238    58App    1.634726  
      59App    1.655794   126Ap     1.673308   127Ap     1.694812  
     128Ap     1.711520   129Ap     1.719851   130Ap     1.728151  
      60App    1.731240   131Ap     1.770400    61App    1.785058  
      62App    1.811563   132Ap     1.820567    63App    1.919858  
     133Ap     1.922717    64App    1.927920   134Ap     1.942505  
      65App    1.960163   135Ap     1.971168   136Ap     1.996671  
      66App    1.998447   137Ap     2.025586   138Ap     2.054661  
      67App    2.081657   139Ap     2.095954   140Ap     2.100757  
     141Ap     2.119234   142Ap     2.145975   143Ap     2.217036  
      68App    2.264374   144Ap     2.345653   145Ap     2.419506  
     146Ap     2.488371   147Ap     2.524441   148Ap     2.558660  
     149Ap     2.627793    69App    2.666456    70App    2.714007  
     150Ap     2.719131    71App    2.784681   151Ap     2.891180  
     152Ap     2.907218   153Ap     2.957982    72App    2.970392  
     154Ap     2.986702   155Ap     3.005959   156Ap     3.017482  
     157Ap     3.067724    73App    3.076124    74App    3.106482  
     158Ap     3.132794   159Ap     3.150099    75App    3.171544  
     160Ap     3.185281    76App    3.226725    77App    3.249842  
     161Ap     3.262989    78App    3.290111   162Ap     3.306653  
     163Ap     3.349384   164Ap     3.366532    79App    3.385331  
     165Ap     3.392120    80App    3.403090    81App    3.412676  
     166Ap     3.432509    82App    3.437560   167Ap     3.457035  
      83App    3.464119   168Ap     3.473952   169Ap     3.515077  
     170Ap     3.527586   171Ap     3.565254    84App    3.569461  
      85App    3.631169    86App    3.637225    87App    3.637796  
     172Ap     3.637833   173Ap     3.642722    88App    3.646546  
     174Ap     3.654214   175Ap     3.662561   176Ap     3.673001  
     177Ap     3.689159    89App    3.698341   178Ap     3.700059  
      90App    3.726164   179Ap     3.742533    91App    3.746000  
     180Ap     3.765621   181Ap     3.794959    92App    3.828694  
     182Ap     3.843088   183Ap     3.902386    93App    3.926784  
     184Ap     3.967740    94App    4.014341   185Ap     4.031327  
      95App    4.046785   186Ap     4.048392    96App    4.115143  
     187Ap     4.143156   188Ap     4.151471    97App    4.160293  
     189Ap     4.196161    98App    4.226644   190Ap     4.263734  
      99App    4.270882   191Ap     4.309535   192Ap     4.315725  
     100App    4.315966   101App    4.331665   193Ap     4.345686  
     102App    4.361759   103App    4.388584   194Ap     4.394403  
     195Ap     4.425147   104App    4.451837   196Ap     4.472386  
     105App    4.485327   197Ap     4.529069   198Ap     4.535908  
     106App    4.540156   199Ap     4.562865   200Ap     4.612829  
     201Ap     4.639381   202Ap     4.665866   203Ap     4.680231  
     204Ap     4.707540   205Ap     4.726941   107App    4.757458  
     206Ap     4.824065   207Ap     4.905159   208Ap     4.923398  
     209Ap     4.974245   210Ap     5.011506   211Ap     5.048035  
     212Ap     5.062927   108App    5.082905   109App    5.095225  
     213Ap     5.098157   110App    5.115555   214Ap     5.138039  
     111App    5.140806   112App    5.197186   215Ap     5.216583  
     113App    5.247738   114App    5.297335   216Ap     5.345459  
     115App    5.361301   217Ap     5.378622   218Ap     5.448369  
     219Ap     5.480504   116App    5.500837   117App    5.502745  
     220Ap     5.552104   221Ap     5.596844   118App    5.617642  
     119App    5.655110   222Ap     5.655892   223Ap     5.674732  
     120App    5.709015   224Ap     5.726841   225Ap     5.773240  
     121App    5.855067   226Ap     5.876930   122App    5.904880  
     227Ap     5.925342   123App    5.943641   124App    5.975460  
     228Ap     5.980145   229Ap     6.055149   230Ap     6.094933  
     125App    6.127345   231Ap     6.142066   126App    6.192774  
     232Ap     6.208171   233Ap     6.254797   234Ap     6.285304  
     235Ap     6.431481   236Ap     6.546217   237Ap     6.710198  
     238Ap     6.844875   239Ap     6.929236   240Ap     7.084814  
     241Ap     7.167048   242Ap     7.241486   243Ap     7.289702  
     244Ap     7.429958   245Ap    24.524319   246Ap    24.818389  
     247Ap    34.127581   248Ap    34.194469   249Ap    34.652174  
     127App   35.386681   250Ap    35.391943   251Ap    35.447662  
     252Ap    43.672332   253Ap   118.848817  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51953419044571

   => Energetics <=

    Nuclear Repulsion Energy =            290.4039450378323863
    One-Electron Energy =               -1424.5255871840372492
    Two-Electron Energy =                 593.6021079557592657
    Total Energy =                       -540.5195341904457109



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -77.2884      Y:   259.3465      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    80.0068      Y:  -267.9074      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.7184      Y:    -8.5609      Z:     0.0000     Total:     8.9821

  Dipole Moment: [D]
     X:     6.9095      Y:   -21.7596      Z:     0.0000     Total:    22.8303


*** tstop() called on g1 at Wed Mar 13 13:04:51 2019
Module time:
	user time   =     110.31 seconds =       1.84 minutes
	system time =       1.12 seconds =       0.02 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =    4783.93 seconds =      79.73 minutes
	system time =      51.45 seconds =       0.86 minutes
	total time  =       1676 seconds =      27.93 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:04:51 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5195341904457109 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4526728929637592 [Eh]
	 Opposite-Spin Energy      =      -1.1892448973134941 [Eh]
	 Correlation Energy        =      -1.6419177902772533 [Eh]
	 Total Energy              =    -542.1614519807229726 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1508909643212531 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4270938767761929 [Eh]
	 SCS Correlation Energy    =      -1.5779848410974460 [Eh]
	 SCS Total Energy          =    -542.0975190315431291 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:04:56 2019
Module time:
	user time   =      13.77 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4797.71 seconds =      79.96 minutes
	system time =      51.88 seconds =       0.86 minutes
	total time  =       1681 seconds =      28.02 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.16145198072297)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046261879616        0.000000000000        0.000000000000
        2     -542.161451980723      -72.282882750766      -72.282882750766

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.4   -72.282883
Molecule: Setting geometry variable R to 3.500000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:04:56 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.687305297460     5.575428284144     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28746  B =      0.00381  C =      0.00376 [cm^-1]
  Rotational constants: A =   8617.91814  B =    114.10007  C =    112.69215 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7781377289E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.95340555092636   -3.09534e+01   2.44164e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -163.44466457482324   -1.32491e+02   2.72965e-01 
   @DF-RHF iter   2:  -290.15617501174313   -1.26712e+02   1.55865e-01 DIIS
   @DF-RHF iter   3:  -295.20998422938936   -5.05381e+00   3.21737e-02 DIIS
   @DF-RHF iter   4:  -296.67925709261198   -1.46927e+00   7.80449e-03 DIIS
   @DF-RHF iter   5:  -296.72357527615418   -4.43182e-02   1.45763e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72620536252981   -2.63009e-03   1.84106e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72620684242344   -1.47989e-06   2.14771e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72620684242571   -2.27374e-12   7.03156e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.436322     2Ap    -5.284848     3Ap    -5.284638  
       1App   -5.284599     4Ap    -1.978375     5Ap    -1.978318  
       2App   -1.978279     3App   -1.978056     6Ap    -1.978054  
       7Ap    -0.583181     4App   -0.104745     8Ap    -0.104674  
       9Ap    -0.103958  

    Virtual:                                                              

      10Ap     0.162073    11Ap     0.230799    12Ap     0.240930  
       5App    0.306615    13Ap     0.317746    14Ap     0.319482  
      15Ap     0.365727    16Ap     0.411157    17Ap     0.453733  
      18Ap     0.468406     6App    0.481134    19Ap     0.548089  
      20Ap     0.576467     7App    0.590166    21Ap     0.613225  
      22Ap     0.668967    23Ap     0.700841     8App    0.713976  
      24Ap     0.733513     9App    0.776852    25Ap     0.790081  
      10App    0.823167    26Ap     0.823456    27Ap     0.830827  
      28Ap     0.859991    29Ap     0.873989    11App    0.890403  
      30Ap     0.890419    12App    0.890713    31Ap     0.894803  
      13App    0.935258    32Ap     0.947772    33Ap     1.003883  
      34Ap     1.031955    35Ap     1.094885    36Ap     1.172295  
      37Ap     1.203995    38Ap     1.311348    39Ap     1.351733  
      14App    1.591231    40Ap     1.662488    41Ap     1.749408  
      42Ap     1.790963    43Ap     1.825071    44Ap     1.837844  
      45Ap     1.867511    46Ap     1.928198    15App    2.009450  
      47Ap     2.021420    48Ap     2.138519    16App    2.141273  
      17App    2.161357    49Ap     2.164869    18App    2.218022  
      19App    2.249175    50Ap     2.262240    20App    2.280723  
      51Ap     2.314779    52Ap     2.351676    21App    2.380315  
      53Ap     2.416741    54Ap     2.434698    55Ap     2.464325  
      22App    2.472507    56Ap     2.500204    23App    2.537914  
      57Ap     2.654901    58Ap     2.717184    59Ap     2.739758  
      24App    2.773385    60Ap     2.798608    61Ap     2.917215  
      25App    2.923565    26App    2.944490    62Ap     3.033365  
      63Ap     3.042512    64Ap     3.132186    27App    3.186013  
      65Ap     3.212403    66Ap     3.259449    67Ap     3.295013  
      68Ap     3.331158    69Ap     3.425755    70Ap     3.507149  
      28App    3.511648    71Ap     3.575741    72Ap     3.652627  
      73Ap     3.949699    29App    4.007626    30App    4.030047  
      31App    4.075187    32App    4.119007    33App    4.169379  
      34App    4.196393    35App    4.291320    74Ap     4.334478  
      75Ap     4.367916    36App    4.432440    76Ap     4.451376  
      37App    4.453224    77Ap     4.510977    78Ap     4.678228  
      79Ap     4.842906    80Ap     4.941792    81Ap     5.062092  
      82Ap     5.109449    38App    5.237643    83Ap     5.265262  
      84Ap     5.485585    85Ap     5.891061    86Ap     6.271598  
      87Ap     6.288904    88Ap     6.393673    89Ap     6.408968  
      39App   19.426770    90Ap    19.435697    91Ap    19.511577  
      92Ap    19.533227    93Ap    19.732249    94Ap    26.740304  
      95Ap    26.900138    96Ap    27.003285    97Ap    56.670112  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72620684242571

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2963190309677657
    Two-Electron Energy =                 228.5701121885420264
    Total Energy =                       -296.7262068424257677


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.687305297460     5.575428284144     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28746  B =      0.00381  C =      0.00376 [cm^-1]
  Rotational constants: A =   8617.91814  B =    114.10007  C =    112.69215 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4473401500E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73072211340445   -2.96731e+02   1.22431e-03 
   @DF-RHF iter   1:  -296.74244713669407   -1.17250e-02   1.60948e-04 
   @DF-RHF iter   2:  -296.74349198532815   -1.04485e-03   4.96234e-05 DIIS
   @DF-RHF iter   3:  -296.74363252830807   -1.40543e-04   1.07379e-05 DIIS
   @DF-RHF iter   4:  -296.74363593950261   -3.41119e-06   4.05479e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74363642994729   -4.90445e-07   2.14013e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74363642994706    2.27374e-13   1.84699e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464757     1App   -5.312941     2Ap    -5.312941  
       3Ap    -5.312940     4Ap    -2.006842     2App   -2.006840  
       5Ap    -2.006839     3App   -2.006837     6Ap    -2.006837  
       7Ap    -0.607798     4App   -0.126188     8Ap    -0.126177  
       9Ap    -0.126145  

    Virtual:                                                              

      10Ap     0.108559    11Ap     0.154663    12Ap     0.162708  
       5App    0.183114    13Ap     0.185300    14Ap     0.187757  
       6App    0.199415    15Ap     0.216068    16Ap     0.220568  
      17Ap     0.224758    18Ap     0.240416     7App    0.257834  
       8App    0.279649    19Ap     0.282130    20Ap     0.289631  
      21Ap     0.300439    22Ap     0.307582    23Ap     0.321772  
       9App    0.324220    10App    0.331354    24Ap     0.333191  
      25Ap     0.345103    11App    0.349481    26Ap     0.352852  
      27Ap     0.361830    12App    0.375612    13App    0.382171  
      28Ap     0.382178    29Ap     0.393277    30Ap     0.412899  
      31Ap     0.413718    14App    0.419906    32Ap     0.423280  
      33Ap     0.445507    34Ap     0.448352    15App    0.452378  
      35Ap     0.452381    16App    0.464368    36Ap     0.469350  
      17App    0.476263    37Ap     0.499120    18App    0.503956  
      38Ap     0.506081    39Ap     0.524338    40Ap     0.533331  
      19App    0.536669    41Ap     0.542925    20App    0.544051  
      42Ap     0.552703    21App    0.566537    43Ap     0.567572  
      44Ap     0.575551    45Ap     0.583180    46Ap     0.595593  
      22App    0.609920    47Ap     0.618770    48Ap     0.626917  
      23App    0.633902    49Ap     0.636019    50Ap     0.645230  
      51Ap     0.663897    24App    0.679987    52Ap     0.683514  
      53Ap     0.692203    25App    0.707716    54Ap     0.708672  
      55Ap     0.716688    26App    0.719223    27App    0.731564  
      56Ap     0.733800    28App    0.738023    57Ap     0.747278  
      58Ap     0.760180    29App    0.763342    59Ap     0.775747  
      30App    0.785775    60Ap     0.790438    61Ap     0.797299  
      31App    0.805553    62Ap     0.814914    63Ap     0.819871  
      64Ap     0.851729    65Ap     0.862238    32App    0.868288  
      66Ap     0.886558    67Ap     0.895517    68Ap     0.899969  
      33App    0.912312    34App    0.924267    69Ap     0.932024  
      70Ap     0.969038    71Ap     0.986323    35App    1.006114  
      72Ap     1.013279    73Ap     1.024330    74Ap     1.057017  
      75Ap     1.085489    76Ap     1.099386    77Ap     1.112953  
      36App    1.123218    78Ap     1.136867    79Ap     1.211654  
      80Ap     1.229741    81Ap     1.304923    37App    1.324948  
      82Ap     1.348145    38App    1.376527    83Ap     1.381622  
      39App    1.387131    84Ap     1.387213    40App    1.388097  
      85Ap     1.395044    41App    1.402720    86Ap     1.412499  
      42App    1.417256    87Ap     1.426994    43App    1.448902  
      88Ap     1.454415    89Ap     1.456530    90Ap     1.476568  
      44App    1.491530    91Ap     1.499251    45App    1.501414  
      92Ap     1.517921    46App    1.527236    93Ap     1.530227  
      94Ap     1.549719    95Ap     1.576552    96Ap     1.591169  
      47App    1.592126    97Ap     1.600202    48App    1.615046  
      98Ap     1.620841    99Ap     1.652102    49App    1.654884  
     100Ap     1.658353    50App    1.678989   101Ap     1.688452  
      51App    1.700812   102Ap     1.701132    52App    1.711219  
     103Ap     1.712893   104Ap     1.722658   105Ap     1.732345  
      53App    1.744752   106Ap     1.744997   107Ap     1.780139  
      54App    1.802807   108Ap     1.807461   109Ap     1.818235  
     110Ap     1.855081   111Ap     1.858628   112Ap     1.871181  
      55App    1.898955   113Ap     1.903845   114Ap     1.935363  
      56App    1.938652   115Ap     1.963200    57App    2.020606  
     116Ap     2.028872    58App    2.029961   117Ap     2.040736  
      59App    2.042519   118Ap     2.061415   119Ap     2.070302  
     120Ap     2.109982   121Ap     2.140445    60App    2.158926  
     122Ap     2.181050   123Ap     2.228018    61App    2.242130  
     124Ap     2.245096    62App    2.270397   125Ap     2.380455  
     126Ap     2.401597    63App    2.462454   127Ap     2.472894  
      64App    2.484765   128Ap     2.500866   129Ap     2.561881  
     130Ap     2.587009   131Ap     2.608554    65App    2.683173  
     132Ap     2.697775    66App    2.755863   133Ap     2.796191  
     134Ap     2.862285   135Ap     2.946395   136Ap     2.986964  
     137Ap     3.140639   138Ap     3.193818   139Ap     3.197154  
     140Ap     3.314381   141Ap     3.359158   142Ap     3.559499  
     143Ap     3.606834    67App    3.700048   144Ap     3.744033  
      68App    3.749170   145Ap     3.749255    69App    3.749563  
     146Ap     3.753847    70App    3.756238   147Ap     3.771240  
      71App    3.779391   148Ap     3.803041    72App    3.833607  
     149Ap     3.904632    73App    3.912627    74App    3.945428  
      75App    3.958569   150Ap     3.967661    76App    3.991985  
      77App    3.997331   151Ap     4.036877    78App    4.095852  
      79App    4.098434   152Ap     4.115501   153Ap     4.123649  
     154Ap     4.148643   155Ap     4.212399    80App    4.252515  
     156Ap     4.260294   157Ap     4.271957   158Ap     4.296256  
     159Ap     4.319285    81App    4.330079    82App    4.401049  
     160Ap     4.417797    83App    4.435451   161Ap     4.461414  
      84App    4.473352   162Ap     4.481538   163Ap     4.532584  
      85App    4.566152   164Ap     4.570036   165Ap     4.620586  
      86App    4.663424    87App    4.674037   166Ap     4.675385  
     167Ap     4.695004    88App    4.707469   168Ap     4.713431  
      89App    4.738886   169Ap     4.758308    90App    4.772557  
      91App    4.787747   170Ap     4.789612   171Ap     4.809804  
     172Ap     4.826703    92App    4.866369   173Ap     4.869702  
     174Ap     4.882963    93App    4.889221    94App    4.906203  
     175Ap     4.921030    95App    4.928043    96App    4.934547  
     176Ap     4.950930    97App    4.958970   177Ap     4.962904  
     178Ap     4.969508    98App    4.982975    99App    4.998177  
     179Ap     5.003499   180Ap     5.022283   181Ap     5.057872  
     182Ap     5.068696   100App    5.089247   183Ap     5.107112  
     184Ap     5.123299   101App    5.145294   185Ap     5.157271  
     102App    5.200659   186Ap     5.226331   187Ap     5.267455  
     188Ap     5.279356   103App    5.300451   189Ap     5.322623  
     190Ap     5.347060   191Ap     5.387524   192Ap     5.456565  
     193Ap     5.492107   104App    5.507338   194Ap     5.521109  
     195Ap     5.576360   196Ap     5.610727   197Ap     5.646288  
     198Ap     5.708445   199Ap     5.810032   200Ap     5.868249  
     201Ap     5.897545   202Ap     5.939770   203Ap     5.977034  
     105App    5.992946   106App    6.111828   204Ap     6.115435  
     205Ap     6.226019   206Ap     6.244579   107App    6.264449  
     108App    6.345846   207Ap     6.380183   109App    6.419496  
     110App    6.485382   111App    6.517090   208Ap     6.522576  
     112App    6.555337   209Ap     6.596752   113App    6.649449  
     210Ap     6.651157   114App    6.797138   211Ap     6.806022  
     212Ap     6.815945   115App    6.834163   213Ap     6.963182  
     214Ap     7.011024   116App    7.086170   215Ap     7.137209  
     216Ap     7.165491   117App    7.250893   118App    7.341737  
     217Ap     7.356861   119App    7.364833   120App    7.411537  
     121App    7.464564   122App    7.470038   218Ap     7.485761  
     123App    7.561768   124App    7.610096   219Ap     7.638133  
     220Ap     7.719880   125App    7.770952   221Ap     7.878720  
     126App    7.918204   222Ap     7.947915   223Ap     7.983689  
     224Ap     8.087394   225Ap     8.139433   226Ap     8.214357  
     227Ap     8.360142   228Ap     8.416459   229Ap     8.731805  
     230Ap     8.786115   231Ap     8.869396   232Ap     8.909222  
     233Ap     8.976869   234Ap     9.486674   235Ap     9.508007  
     236Ap     9.563538   237Ap     9.610932   238Ap     9.849029  
     239Ap     9.876598   240Ap    11.500222   241Ap    11.709073  
     242Ap    14.985737   243Ap    15.029499   244Ap    15.397056  
     127App   35.498905   245Ap    35.503848   246Ap    35.555726  
     247Ap    43.773300   248Ap    67.410008   249Ap    67.580475  
     250Ap    94.740913   251Ap    94.810615   252Ap    95.289775  
     253Ap   118.958469  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74363642994706

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6391061680138819
    Two-Electron Energy =                 227.8954697380668222
    Total Energy =                       -296.7436364299470597



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -79.7136      Y:   263.4008      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    82.9028      Y:  -273.9386      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.1892      Y:   -10.5378      Z:     0.0000     Total:    11.0098

  Dipole Moment: [D]
     X:     8.1061      Y:   -26.7844      Z:     0.0000     Total:    27.9842


*** tstop() called on g1 at Wed Mar 13 13:05:28 2019
Module time:
	user time   =      87.00 seconds =       1.45 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    4885.10 seconds =      81.42 minutes
	system time =      52.41 seconds =       0.87 minutes
	total time  =       1713 seconds =      28.55 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:05:28 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436364299470597 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2118324972520649 [Eh]
	 Opposite-Spin Energy      =      -0.3807252921427489 [Eh]
	 Correlation Energy        =      -0.5925577893948138 [Eh]
	 Total Energy              =    -297.3361942193418486 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706108324173550 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4568703505712987 [Eh]
	 SCS Correlation Energy    =      -0.5274811829886537 [Eh]
	 SCS Total Energy          =    -297.2711176129357113 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:05:31 2019
Module time:
	user time   =       9.91 seconds =       0.17 minutes
	system time =       0.30 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    4895.01 seconds =      81.58 minutes
	system time =      52.71 seconds =       0.88 minutes
	total time  =       1716 seconds =      28.60 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33619421934185)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:05:31 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.687305297460     5.575428284144     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28746  B =      0.00381  C =      0.00376 [cm^-1]
  Rotational constants: A =   8617.91814  B =    114.10007  C =    112.69215 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7781377289E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09126592226167   -2.41091e+02   8.20766e-02 
   @DF-RHF iter   1:  -243.22961760479711   -2.13835e+00   1.04187e-02 
   @DF-RHF iter   2:  -243.36109050059815   -1.31473e-01   4.34941e-03 DIIS
   @DF-RHF iter   3:  -243.38498870603206   -2.38982e-02   1.00490e-03 DIIS
   @DF-RHF iter   4:  -243.38725685454699   -2.26815e-03   2.53972e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38743334574889   -1.76491e-04   8.29873e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38743334759505   -1.84616e-09   4.53457e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793844     2Ap   -15.792114     3Ap   -15.791987  
       4Ap   -11.601079     5Ap   -11.447494     6Ap    -1.525457  
       7Ap    -1.389835     8Ap    -1.375721     9Ap    -1.136073  
      10Ap    -1.037857    11Ap    -0.979940    12Ap    -0.940650  
      13Ap    -0.865166    14Ap    -0.861583     1App   -0.827967  
      15Ap    -0.801281     2App   -0.746791    16Ap    -0.727886  
       3App   -0.623844     4App   -0.594409  

    Virtual:                                                              

      17Ap    -0.025163     5App    0.006777    18Ap     0.011675  
      19Ap     0.022759    20Ap     0.052591    21Ap     0.065994  
      22Ap     0.095952    23Ap     0.113736     6App    0.116608  
      24Ap     0.119952     7App    0.157894    25Ap     0.163643  
      26Ap     0.173896    27Ap     0.215929    28Ap     0.226332  
      29Ap     0.316793    30Ap     0.326860    31Ap     0.368982  
       8App    0.470430    32Ap     0.496688    33Ap     0.520348  
       9App    0.533826    34Ap     0.545323    35Ap     0.564820  
      36Ap     0.576765    37Ap     0.696986    38Ap     0.702081  
      10App    0.723510    39Ap     0.726993    40Ap     0.742743  
      41Ap     0.775613    42Ap     0.788869    11App    0.817742  
      12App    0.839281    43Ap     0.849995    44Ap     0.884535  
      45Ap     0.910383    13App    0.927052    46Ap     0.932387  
      47Ap     0.943202    14App    0.972115    48Ap     0.974390  
      15App    0.975132    49Ap     0.975768    50Ap     1.010146  
      16App    1.076368    51Ap     1.083237    52Ap     1.093341  
      53Ap     1.118212    54Ap     1.161748    55Ap     1.195124  
      17App    1.219666    18App    1.288427    56Ap     1.298931  
      19App    1.300249    20App    1.378090    21App    1.397830  
      57Ap     1.404496    58Ap     1.435426    59Ap     1.514995  
      22App    1.618361    23App    1.666599    60Ap     1.744544  
      61Ap     1.787568    24App    1.849556    62Ap     1.882455  
      25App    1.891280    63Ap     1.928210    26App    1.939909  
      64Ap     1.954571    65Ap     1.976193    66Ap     2.002401  
      67Ap     2.012910    27App    2.066016    68Ap     2.093632  
      69Ap     2.106326    70Ap     2.164743    71Ap     2.270637  
      72Ap     2.330451    73Ap     2.422661    28App    2.423637  
      74Ap     2.431872    75Ap     2.502361    76Ap     2.561644  
      29App    2.595266    77Ap     2.636565    30App    2.652826  
      31App    2.686295    32App    2.778291    78Ap     2.801503  
      33App    2.927560    34App    2.972895    79Ap     3.068002  
      35App    3.115651    80Ap     3.138350    81Ap     3.164704  
      82Ap     3.182420    83Ap     3.260733    84Ap     3.348772  
      85Ap     3.386144    86Ap     3.419978    87Ap     3.810471  
      88Ap     3.872911    36App    7.724509    89Ap     7.728267  
      90Ap     7.765271    91Ap     9.164471    37App   10.155741  
      92Ap    10.156187    38App   10.156332    93Ap    10.156422  
      94Ap    10.170214    39App   53.938939    95Ap    53.954208  
      96Ap    54.113153    97Ap   128.374287  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38743334759505

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9389702821836181
    Two-Electron Energy =                 266.1085050502612148
    Total Energy =                       -243.3874333475950493


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.687305297460     5.575428284144     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28746  B =      0.00381  C =      0.00376 [cm^-1]
  Rotational constants: A =   8617.91814  B =    114.10007  C =    112.69215 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4473401500E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52192600983037   -2.43522e+02   1.33726e-02 
   @DF-RHF iter   1:  -243.66290048914402   -1.40974e-01   4.22709e-04 
   @DF-RHF iter   2:  -243.66383674367015   -9.36255e-04   7.49064e-05 DIIS
   @DF-RHF iter   3:  -243.66390046593892   -6.37223e-05   2.75983e-05 DIIS
   @DF-RHF iter   4:  -243.66390994134173   -9.47540e-06   7.09266e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391096423126   -1.02289e-06   1.55120e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391096423135   -8.52651e-14   7.58137e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789517     2Ap   -15.789432     3Ap   -15.787260  
       4Ap   -11.595725     5Ap   -11.440115     6Ap    -1.535206  
       7Ap    -1.400470     8Ap    -1.387147     9Ap    -1.142975  
      10Ap    -1.041997    11Ap    -0.976965    12Ap    -0.938347  
      13Ap    -0.861701    14Ap    -0.858976     1App   -0.826240  
      15Ap    -0.797594     2App   -0.745550    16Ap    -0.727187  
       3App   -0.622279     4App   -0.592862  

    Virtual:                                                              

      17Ap    -0.084711    18Ap    -0.056744    19Ap    -0.055310  
       5App   -0.040159    20Ap    -0.035869    21Ap    -0.026001  
      22Ap    -0.012995     6App   -0.010905    23Ap    -0.008679  
      24Ap     0.003170     7App    0.017576    25Ap     0.036811  
      26Ap     0.042842     8App    0.046367    27Ap     0.048958  
      28Ap     0.057824     9App    0.061212    10App    0.075694  
      29Ap     0.080203    30Ap     0.092931    11App    0.093828  
      31Ap     0.100996    32Ap     0.110684    12App    0.118508  
      33Ap     0.123001    13App    0.126056    34Ap     0.133769  
      35Ap     0.138015    36Ap     0.145550    14App    0.152720  
      15App    0.154052    37Ap     0.154272    38Ap     0.170098  
      39Ap     0.175751    16App    0.182956    40Ap     0.184056  
      41Ap     0.188750    17App    0.199390    42Ap     0.201620  
      43Ap     0.204040    44Ap     0.227986    45Ap     0.230679  
      18App    0.236844    46Ap     0.246398    19App    0.255354  
      47Ap     0.259405    48Ap     0.269600    20App    0.275650  
      49Ap     0.275785    50Ap     0.280911    51Ap     0.305556  
      21App    0.308260    52Ap     0.320096    53Ap     0.324936  
      22App    0.336419    54Ap     0.343257    23App    0.345341  
      55Ap     0.357608    56Ap     0.363562    57Ap     0.372713  
      58Ap     0.382665    24App    0.383430    59Ap     0.393325  
      60Ap     0.408781    25App    0.408928    61Ap     0.418929  
      62Ap     0.429429    63Ap     0.437402    26App    0.444161  
      64Ap     0.445760    65Ap     0.451278    66Ap     0.468562  
      27App    0.480052    67Ap     0.488249    68Ap     0.513890  
      28App    0.515506    69Ap     0.532281    29App    0.545380  
      70Ap     0.555245    30App    0.568368    71Ap     0.574823  
      31App    0.583473    72Ap     0.586487    32App    0.609988  
      33App    0.612330    73Ap     0.615262    74Ap     0.620465  
      34App    0.622524    75Ap     0.635321    76Ap     0.637804  
      77Ap     0.656796    35App    0.657539    78Ap     0.683687  
      79Ap     0.698557    80Ap     0.716518    81Ap     0.726219  
      82Ap     0.741476    36App    0.743571    37App    0.758756  
      83Ap     0.763364    84Ap     0.778648    85Ap     0.784516  
      38App    0.787806    86Ap     0.807639    87Ap     0.827147  
      88Ap     0.867559    89Ap     0.895069    90Ap     0.910726  
      39App    0.928465    91Ap     0.946041    92Ap     0.954237  
      40App    0.961339    93Ap     0.973158    41App    0.980975  
      94Ap     0.982317    95Ap     1.007506    96Ap     1.030527  
      97Ap     1.041948    42App    1.055040    98Ap     1.063260  
      43App    1.065705    44App    1.089075    45App    1.110710  
      99Ap     1.116917   100Ap     1.133915    46App    1.167291  
     101Ap     1.171532   102Ap     1.174386    47App    1.207941  
     103Ap     1.208764    48App    1.239789   104Ap     1.260873  
     105Ap     1.288753    49App    1.290060   106Ap     1.303954  
     107Ap     1.336022    50App    1.368513   108Ap     1.374829  
     109Ap     1.383253   110Ap     1.405111   111Ap     1.448378  
     112Ap     1.462791   113Ap     1.501960   114Ap     1.513813  
      51App    1.517536    52App    1.549076   115Ap     1.569178  
     116Ap     1.598410   117Ap     1.620576   118Ap     1.634150  
      53App    1.640294   119Ap     1.667218    54App    1.678500  
      55App    1.715500   120Ap     1.735969   121Ap     1.838464  
      56App    1.850117    57App    1.856210   122Ap     1.862951  
      58App    1.867035    59App    1.868424   123Ap     1.868466  
     124Ap     1.874762    60App    1.880423    61App    1.906065  
     125Ap     1.909065   126Ap     1.924219   127Ap     1.927007  
     128Ap     1.947781   129Ap     1.966949    62App    1.978467  
     130Ap     1.991092   131Ap     2.001108   132Ap     2.006646  
     133Ap     2.045020   134Ap     2.101401    63App    2.174403  
      64App    2.202759   135Ap     2.204650    65App    2.208877  
     136Ap     2.223879   137Ap     2.249062   138Ap     2.280149  
     139Ap     2.311104   140Ap     2.384584   141Ap     2.416279  
     142Ap     2.452676   143Ap     2.529752    66App    2.550481  
      67App    2.602579   144Ap     2.625864    68App    2.688985  
     145Ap     2.777936   146Ap     2.804919   147Ap     2.839914  
     148Ap     2.881977    69App    2.883921   149Ap     2.901572  
     150Ap     2.926886   151Ap     2.971154    70App    2.992068  
      71App    3.001973   152Ap     3.028628   153Ap     3.046945  
      72App    3.067455   154Ap     3.073714    73App    3.138315  
     155Ap     3.157286    74App    3.157967    75App    3.186382  
     156Ap     3.209849   157Ap     3.242171   158Ap     3.264277  
      76App    3.284783   159Ap     3.287409    77App    3.295312  
      78App    3.301105    79App    3.325577   160Ap     3.333109  
     161Ap     3.343447    80App    3.351595   162Ap     3.362552  
     163Ap     3.416081   164Ap     3.427130   165Ap     3.464290  
      81App    3.486818    82App    3.522039   166Ap     3.548259  
     167Ap     3.565766   168Ap     3.585961    83App    3.589597  
      84App    3.629146   169Ap     3.638633    85App    3.657753  
     170Ap     3.665674   171Ap     3.692678    86App    3.735295  
     172Ap     3.740669   173Ap     3.802270    87App    3.822475  
     174Ap     3.876053    88App    3.901473   175Ap     3.931353  
      89App    3.932960   176Ap     3.949921    90App    4.017866  
     177Ap     4.035733    91App    4.042615   178Ap     4.048276  
     179Ap     4.092476    92App    4.124520   180Ap     4.126115  
     181Ap     4.159020    93App    4.179364    94App    4.206374  
     182Ap     4.206814    95App    4.215870   183Ap     4.225863  
      96App    4.240856   184Ap     4.245181   185Ap     4.275482  
      97App    4.289272   186Ap     4.308277    98App    4.347041  
     187Ap     4.361430    99App    4.388242   188Ap     4.429333  
     189Ap     4.431420   100App    4.454130   190Ap     4.465008  
     191Ap     4.504389   192Ap     4.530847   193Ap     4.563102  
     194Ap     4.579047   195Ap     4.606376   196Ap     4.630891  
     101App    4.671210   197Ap     4.714045   198Ap     4.823939  
     199Ap     4.868866   200Ap     4.917549   201Ap     4.943481  
     202Ap     4.946126   102App    4.968120   103App    4.983338  
     203Ap     4.991343   104App    5.014558   204Ap     5.027634  
     105App    5.039736   106App    5.079661   205Ap     5.108851  
     107App    5.144578   108App    5.202013   206Ap     5.242874  
     109App    5.270997   207Ap     5.273898   208Ap     5.339012  
     209Ap     5.385032   110App    5.394735   111App    5.399002  
     210Ap     5.456483   211Ap     5.495939   112App    5.516006  
     212Ap     5.555501   213Ap     5.567870   113App    5.571257  
     114App    5.610350   214Ap     5.633940   215Ap     5.672207  
     115App    5.744094   216Ap     5.774396   116App    5.795425  
     217Ap     5.819906   117App    5.851142   118App    5.866866  
     218Ap     5.884229   219Ap     5.939830   220Ap     5.989874  
     119App    6.012943   221Ap     6.032943   120App    6.085137  
     222Ap     6.107118   223Ap     6.151227   224Ap     6.169786  
     225Ap     6.320329   226Ap     6.442362   227Ap     6.601333  
     228Ap     6.734795   229Ap     6.815131   230Ap     6.970599  
     231Ap     7.052708   232Ap     7.128689   233Ap     7.173111  
     234Ap     7.318544   121App   10.032851   235Ap    10.038650  
     236Ap    10.088154   122App   10.089892   123App   10.090238  
     237Ap    10.090257   124App   10.094255   238Ap    10.100118  
     239Ap    10.110913   240Ap    10.119439   125App   12.568467  
     241Ap    12.570077   126App   12.575706   242Ap    12.593880  
     243Ap    12.639303   244Ap    16.945798   245Ap    24.415575  
     246Ap    24.734365   247Ap    34.014954   248Ap    34.085680  
     249Ap    34.540108   127App   84.024172   250Ap    84.029993  
     251Ap    84.090759   252Ap    88.130609   253Ap   288.925497  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391096423135

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987952150707997
    Two-Electron Energy =                 266.3918523665121256
    Total Energy =                       -243.6639109642313201



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5627      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5627      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0252      Y:     1.4303      Z:     0.0000     Total:     1.4305


*** tstop() called on g1 at Wed Mar 13 13:05:59 2019
Module time:
	user time   =      87.62 seconds =       1.46 minutes
	system time =       0.77 seconds =       0.01 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =    4982.63 seconds =      83.04 minutes
	system time =      53.48 seconds =       0.89 minutes
	total time  =       1744 seconds =      29.07 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:05:59 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639109642313485 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392831289898930 [Eh]
	 Opposite-Spin Energy      =      -0.8067447280747204 [Eh]
	 Correlation Energy        =      -1.0460278570646135 [Eh]
	 Total Energy              =    -244.7099388212959639 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797610429966310 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680936736896645 [Eh]
	 SCS Correlation Energy    =      -1.0478547166862955 [Eh]
	 SCS Total Energy          =    -244.7117656809176367 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:06:03 2019
Module time:
	user time   =      10.81 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4993.44 seconds =      83.22 minutes
	system time =      53.83 seconds =       0.90 minutes
	total time  =       1748 seconds =      29.13 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70993882129596)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:06:03 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.687305297460     5.575428284144     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28746  B =      0.00381  C =      0.00376 [cm^-1]
  Rotational constants: A =   8617.91814  B =    114.10007  C =    112.69215 [MHz]
  Nuclear repulsion =  288.662392706151252

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7781377289E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.40061604541870   -2.88401e+02   2.51969e-01 
   @DF-RHF iter   1:  -424.80768115357711   -1.36407e+02   2.50120e-01 
   @DF-RHF iter   2:  -412.32199566547439    1.24857e+01   2.09187e-01 DIIS
   @DF-RHF iter   3:  -494.74807195198895   -8.24261e+01   1.39058e-01 DIIS
   @DF-RHF iter   4:  -467.45514722303727    2.72929e+01   9.53461e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   5:  -513.13761480519486   -4.56825e+01   9.16634e-02 DIIS
   @DF-RHF iter   6:  -520.83341383775223   -7.69580e+00   6.45792e-02 DIIS
   @DF-RHF iter   7:  -539.72408951570969   -1.88907e+01   1.77979e-02 DIIS
   @DF-RHF iter   8:  -540.16102139213103   -4.36932e-01   6.46979e-03 DIIS
   @DF-RHF iter   9:  -540.21754407873675   -5.65227e-02   1.55848e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.22430453010384   -6.76045e-03   3.57031e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.22430804055853   -3.51045e-06   3.57651e-08 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.22430804056614   -7.61702e-12   1.99492e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.697043     2Ap   -15.685513     3Ap   -15.673098  
       4Ap   -11.494754     5Ap   -11.367388     6Ap    -7.551393  
       7Ap    -5.400726     8Ap    -5.399336     1App   -5.399155  
       9Ap    -2.094304    10Ap    -2.093877     2App   -2.093688  
       3App   -2.092250    11Ap    -2.092245    12Ap    -1.420609  
      13Ap    -1.288544    14Ap    -1.263419    15Ap    -1.046344  
      16Ap    -0.935444    17Ap    -0.874170    18Ap    -0.829837  
      19Ap    -0.758888    20Ap    -0.748513     4App   -0.733189  
      21Ap    -0.708104    22Ap    -0.696601     5App   -0.652322  
      23Ap    -0.647143     6App   -0.512647     7App   -0.495830  
      24Ap    -0.220691    25Ap    -0.216288     8App   -0.215662  

    Virtual:                                                              

      26Ap     0.084967     9App    0.110463    27Ap     0.110601  
      28Ap     0.141685    29Ap     0.167338    30Ap     0.191040  
      10App    0.194609    31Ap     0.200931    32Ap     0.229893  
      33Ap     0.279811    34Ap     0.323875    35Ap     0.417987  
      36Ap     0.428955    37Ap     0.471159    11App    0.553117  
      38Ap     0.571623    39Ap     0.591654    40Ap     0.617559  
      12App    0.633517    41Ap     0.647514    42Ap     0.668704  
      43Ap     0.697412    13App    0.713587    44Ap     0.714485  
      45Ap     0.741536    46Ap     0.768594    47Ap     0.773332  
      14App    0.776846    48Ap     0.779151    15App    0.779199  
      49Ap     0.783108    50Ap     0.789520    16App    0.803050  
      51Ap     0.824805    52Ap     0.835903    53Ap     0.885076  
      54Ap     0.918615    17App    0.926554    18App    0.948970  
      55Ap     0.988609    56Ap     1.020905    19App    1.023507  
      57Ap     1.052258    58Ap     1.091396    59Ap     1.210744  
      60Ap     1.224854    61Ap     1.298547    20App    1.304378  
      21App    1.398015    62Ap     1.403137    22App    1.421260  
      23App    1.486795    63Ap     1.503654    24App    1.503926  
      64Ap     1.542740    65Ap     1.601987    25App    1.696072  
      26App    1.755339    66Ap     1.851662    67Ap     1.904728  
      27App    1.941191    68Ap     1.969706    28App    1.991582  
      69Ap     2.029574    70Ap     2.053912    29App    2.055679  
      71Ap     2.071717    72Ap     2.112239    73Ap     2.116990  
      30App    2.153571    74Ap     2.188956    75Ap     2.212804  
      76Ap     2.261062    77Ap     2.374145    78Ap     2.418207  
      31App    2.506699    79Ap     2.537242    80Ap     2.545724  
      81Ap     2.597269    82Ap     2.658912    32App    2.700551  
      83Ap     2.742457    33App    2.765832    34App    2.796438  
      35App    2.873758    84Ap     2.885815    36App    3.027381  
      37App    3.080169    85Ap     3.155643    38App    3.201270  
      86Ap     3.225566    87Ap     3.266309    88Ap     3.296245  
      89Ap     3.367432    90Ap     3.467497    91Ap     3.497683  
      92Ap     3.520010    93Ap     3.917658    94Ap     3.982598  
      39App   19.312481    95Ap    19.321214    96Ap    19.411060  
      97Ap    56.555067  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22430804056614

   => Energetics <=

    Nuclear Repulsion Energy =            288.6623927061512518
    One-Electron Energy =               -1420.9753737553826340
    Two-Electron Energy =                 592.0886730086652960
    Total Energy =                       -540.2243080405661431


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.687305297460     5.575428284144     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28746  B =      0.00381  C =      0.00376 [cm^-1]
  Rotational constants: A =   8617.91814  B =    114.10007  C =    112.69215 [MHz]
  Nuclear repulsion =  288.662392706151252

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4473401500E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.36330904102806   -5.40363e+02   1.34290e-02 
   @DF-RHF iter   1:  -540.51523534372438   -1.51926e-01   4.50345e-04 
   @DF-RHF iter   2:  -540.51698349307674   -1.74815e-03   9.02404e-05 DIIS
   @DF-RHF iter   3:  -540.51713802049517   -1.54527e-04   3.65816e-05 DIIS
   @DF-RHF iter   4:  -540.51715907899154   -2.10585e-05   1.01686e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51716290507170   -3.82608e-06   1.28346e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.51716290507534   -3.63798e-12   8.84948e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.693307     2Ap   -15.680936     3Ap   -15.668785  
       4Ap   -11.489107     5Ap   -11.358452     6Ap    -7.575152  
       7Ap    -5.423838     8Ap    -5.423114     1App   -5.423007  
       9Ap    -2.117811    10Ap    -2.117565     2App   -2.117443  
       3App   -2.116625    11Ap    -2.116621    12Ap    -1.429887  
      13Ap    -1.298824    14Ap    -1.274602    15Ap    -1.052385  
      16Ap    -0.939043    17Ap    -0.870865    18Ap    -0.827147  
      19Ap    -0.755675    20Ap    -0.745882     4App   -0.730763  
      21Ap    -0.717791    22Ap    -0.702932     5App   -0.649862  
      23Ap    -0.644764     6App   -0.511087     7App   -0.493477  
      24Ap    -0.239417    25Ap    -0.234848     8App   -0.234251  

    Virtual:                                                              

      26Ap     0.008116    27Ap     0.031178    28Ap     0.050799  
      29Ap     0.074753    30Ap     0.079011     9App    0.082368  
      10App    0.093940    31Ap     0.104542    11App    0.104849  
      32Ap     0.110367    33Ap     0.119737    12App    0.130559  
      34Ap     0.143792    35Ap     0.149860    36Ap     0.160674  
      13App    0.163714    37Ap     0.173137    14App    0.189217  
      38Ap     0.192680    15App    0.205167    39Ap     0.208151  
      40Ap     0.209594    41Ap     0.219548    16App    0.233952  
      42Ap     0.242481    43Ap     0.245287    44Ap     0.253116  
      17App    0.255158    45Ap     0.258316    18App    0.261038  
      46Ap     0.276308    47Ap     0.279933    19App    0.280876  
      48Ap     0.296226    49Ap     0.302220    20App    0.308283  
      50Ap     0.318213    51Ap     0.321311    21App    0.333505  
      52Ap     0.334750    22App    0.336735    53Ap     0.345540  
      54Ap     0.358635    55Ap     0.363627    23App    0.368500  
      56Ap     0.369441    24App    0.392049    57Ap     0.400275  
      58Ap     0.408143    59Ap     0.412520    60Ap     0.420242  
      25App    0.420530    26App    0.426734    61Ap     0.437721  
      62Ap     0.442520    27App    0.458193    63Ap     0.461784  
      64Ap     0.474555    28App    0.486417    65Ap     0.489251  
      66Ap     0.492006    67Ap     0.500668    68Ap     0.512310  
      69Ap     0.517253    29App    0.518555    70Ap     0.526893  
      30App    0.536266    71Ap     0.540830    72Ap     0.558166  
      73Ap     0.559409    74Ap     0.579795    31App    0.581601  
      75Ap     0.603397    32App    0.607703    33App    0.614767  
      76Ap     0.615156    77Ap     0.617303    34App    0.629911  
      78Ap     0.634050    79Ap     0.650105    35App    0.652886  
      80Ap     0.663265    81Ap     0.677168    36App    0.677715  
      82Ap     0.710109    83Ap     0.711790    37App    0.720515  
      84Ap     0.738706    38App    0.744145    85Ap     0.778142  
      86Ap     0.803648    87Ap     0.813798    39App    0.829526  
      88Ap     0.835810    89Ap     0.854825    40App    0.863463  
      90Ap     0.873005    91Ap     0.880190    41App    0.881146  
      92Ap     0.894082    93Ap     0.933805    94Ap     0.937801  
      95Ap     0.972797    96Ap     0.995727    97Ap     1.009385  
      42App    1.021425    98Ap     1.045581    99Ap     1.058677  
      43App    1.059852   100Ap     1.079073    44App    1.086680  
     101Ap     1.109748   102Ap     1.117311   103Ap     1.141370  
     104Ap     1.150933    45App    1.152998   105Ap     1.165620  
      46App    1.167708    47App    1.181896    48App    1.201893  
     106Ap     1.229159   107Ap     1.246010   108Ap     1.268550  
      49App    1.269525    50App    1.278202   109Ap     1.279163  
      51App    1.279244   110Ap     1.287721    52App    1.288899  
     111Ap     1.297339    53App    1.315969   112Ap     1.318172  
     113Ap     1.329698    54App    1.338332   114Ap     1.364692  
      55App    1.383140   115Ap     1.399669   116Ap     1.403524  
     117Ap     1.449062    56App    1.464816   118Ap     1.472497  
     119Ap     1.489076   120Ap     1.513587   121Ap     1.550343  
     122Ap     1.581880    57App    1.592473   123Ap     1.602121  
     124Ap     1.607484   125Ap     1.619106    58App    1.631359  
      59App    1.653449   126Ap     1.667921   127Ap     1.691080  
     128Ap     1.709403   129Ap     1.719419   130Ap     1.725517  
      60App    1.729441   131Ap     1.769763    61App    1.782573  
      62App    1.809133   132Ap     1.819056    63App    1.921858  
     133Ap     1.924050    64App    1.928737   134Ap     1.939722  
      65App    1.957899   135Ap     1.969249    66App    1.995930  
     136Ap     1.997594   137Ap     2.024365   138Ap     2.049171  
      67App    2.079444   139Ap     2.093395   140Ap     2.097000  
     141Ap     2.115175   142Ap     2.143641   143Ap     2.214135  
      68App    2.262705   144Ap     2.343146   145Ap     2.416336  
     146Ap     2.486150   147Ap     2.520504   148Ap     2.555846  
     149Ap     2.625706    69App    2.663339    70App    2.711402  
     150Ap     2.717001    71App    2.782793   151Ap     2.887103  
     152Ap     2.903981   153Ap     2.953982    72App    2.968823  
     154Ap     2.984035   155Ap     3.003724   156Ap     3.014833  
     157Ap     3.065755    73App    3.074676    74App    3.104256  
     158Ap     3.130419   159Ap     3.147494    75App    3.169031  
     160Ap     3.181838    76App    3.225135    77App    3.248041  
     161Ap     3.260689    78App    3.287853   162Ap     3.304290  
     163Ap     3.346543   164Ap     3.364137    79App    3.383024  
     165Ap     3.389453    80App    3.400634    81App    3.410087  
     166Ap     3.430187    82App    3.435146   167Ap     3.453649  
      83App    3.461307   168Ap     3.470182   169Ap     3.512959  
     170Ap     3.525410   171Ap     3.563076    84App    3.568049  
      85App    3.629005    86App    3.639262    87App    3.639951  
     172Ap     3.639980   173Ap     3.643696    88App    3.646670  
     174Ap     3.651492   175Ap     3.660199   176Ap     3.670355  
     177Ap     3.689077    89App    3.695882   178Ap     3.699981  
      90App    3.724159   179Ap     3.740341    91App    3.744290  
     180Ap     3.763413   181Ap     3.792533    92App    3.826900  
     182Ap     3.840795   183Ap     3.900149    93App    3.924657  
     184Ap     3.966000    94App    4.011886   185Ap     4.029181  
      95App    4.044187   186Ap     4.046111    96App    4.113252  
     187Ap     4.140912   188Ap     4.149187    97App    4.157464  
     189Ap     4.193909    98App    4.224466   190Ap     4.260370  
      99App    4.269218   191Ap     4.307281   192Ap     4.313707  
     100App    4.313825   101App    4.328952   193Ap     4.342103  
     102App    4.358663   103App    4.386458   194Ap     4.391148  
     195Ap     4.422163   104App    4.449014   196Ap     4.469801  
     105App    4.483249   197Ap     4.527024   198Ap     4.533563  
     106App    4.538585   199Ap     4.560486   200Ap     4.610478  
     201Ap     4.636894   202Ap     4.663381   203Ap     4.677902  
     204Ap     4.705413   205Ap     4.724623   107App    4.755882  
     206Ap     4.822221   207Ap     4.894878   208Ap     4.921008  
     209Ap     4.970362   210Ap     5.009555   211Ap     5.045841  
     212Ap     5.059416   108App    5.079962   109App    5.092474  
     213Ap     5.095950   110App    5.113506   214Ap     5.134358  
     111App    5.138668   112App    5.193766   215Ap     5.214081  
     113App    5.245309   114App    5.295428   216Ap     5.343144  
     115App    5.359589   217Ap     5.376329   218Ap     5.445516  
     219Ap     5.478511   116App    5.498419   117App    5.500498  
     220Ap     5.550179   221Ap     5.594696   118App    5.615467  
     222Ap     5.653542   119App    5.653643   223Ap     5.672244  
     120App    5.707003   224Ap     5.724892   225Ap     5.771004  
     121App    5.852696   226Ap     5.874688   122App    5.902628  
     227Ap     5.922995   123App    5.941723   124App    5.973016  
     228Ap     5.978263   229Ap     6.052371   230Ap     6.092499  
     125App    6.124648   231Ap     6.139623   126App    6.190480  
     232Ap     6.206009   233Ap     6.252396   234Ap     6.282567  
     235Ap     6.428370   236Ap     6.543943   237Ap     6.707793  
     238Ap     6.842355   239Ap     6.926358   240Ap     7.081913  
     241Ap     7.164107   242Ap     7.238651   243Ap     7.286307  
     244Ap     7.427485   245Ap    24.521415   246Ap    24.816879  
     247Ap    34.124524   248Ap    34.191068   249Ap    34.647712  
     127App   35.388729   250Ap    35.393625   251Ap    35.445204  
     252Ap    43.662982   253Ap   118.848030  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51716290507534

   => Energetics <=

    Nuclear Repulsion Energy =            288.6623927061512518
    One-Electron Energy =               -1421.0085811973303862
    Two-Electron Energy =                 591.8290255861038531
    Total Energy =                       -540.5171629050753381



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -79.7136      Y:   263.4008      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    82.5362      Y:  -272.1636      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.8225      Y:    -8.7628      Z:     0.0000     Total:     9.2061

  Dipole Moment: [D]
     X:     7.1742      Y:   -22.2727      Z:     0.0000     Total:    23.3996


*** tstop() called on g1 at Wed Mar 13 13:06:38 2019
Module time:
	user time   =     100.56 seconds =       1.68 minutes
	system time =       1.09 seconds =       0.02 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =    5094.01 seconds =      84.90 minutes
	system time =      54.92 seconds =       0.92 minutes
	total time  =       1783 seconds =      29.72 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:06:38 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5171629050753381 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4524653878695423 [Eh]
	 Opposite-Spin Energy      =      -1.1889695471338173 [Eh]
	 Correlation Energy        =      -1.6414349350033595 [Eh]
	 Total Energy              =    -542.1585978400786416 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1508217959565141 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4267634565605807 [Eh]
	 SCS Correlation Energy    =      -1.5775852525170948 [Eh]
	 SCS Total Energy          =    -542.0947481575924485 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:06:44 2019
Module time:
	user time   =      13.58 seconds =       0.23 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    5107.59 seconds =      85.13 minutes
	system time =      55.34 seconds =       0.92 minutes
	total time  =       1789 seconds =      29.82 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.15859784007864)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046133040638        0.000000000000        0.000000000000
        2     -542.158597840079      -70.572730064679      -70.572730064679

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.5   -70.572730
Molecule: Setting geometry variable R to 3.600000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:06:44 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.738639934530     5.661246435120     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28668  B =      0.00369  C =      0.00364 [cm^-1]
  Rotational constants: A =   8594.49885  B =    110.49445  C =    109.16982 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7784463490E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.95616895073458   -3.09562e+01   2.43195e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -162.78372947276810   -1.31828e+02   2.72498e-01 
   @DF-RHF iter   2:  -290.15832551079563   -1.27375e+02   1.55963e-01 DIIS
   @DF-RHF iter   3:  -295.20165914943129   -5.04333e+00   3.25074e-02 DIIS
   @DF-RHF iter   4:  -296.67865597206207   -1.47700e+00   7.90737e-03 DIIS
   @DF-RHF iter   5:  -296.72346141816712   -4.48054e-02   1.49654e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72614579822994   -2.68438e-03   1.86368e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72614729813779   -1.49991e-06   2.15312e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72614729814029   -2.50111e-12   6.16121e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.436155     2Ap    -5.284679     3Ap    -5.284469  
       1App   -5.284434     4Ap    -1.978204     5Ap    -1.978146  
       2App   -1.978111     3App   -1.977888     6Ap    -1.977887  
       7Ap    -0.583037     4App   -0.104600     8Ap    -0.104540  
       9Ap    -0.103861  

    Virtual:                                                              

      10Ap     0.161005    11Ap     0.228966    12Ap     0.239624  
       5App    0.305749    13Ap     0.315541    14Ap     0.317668  
      15Ap     0.364212    16Ap     0.409202    17Ap     0.450308  
      18Ap     0.466837     6App    0.479347    19Ap     0.547028  
      20Ap     0.574987     7App    0.589117    21Ap     0.611461  
      22Ap     0.667122    23Ap     0.698294     8App    0.711839  
      24Ap     0.731691     9App    0.775253    25Ap     0.787788  
      26Ap     0.822793    10App    0.823187    27Ap     0.826907  
      28Ap     0.861569    29Ap     0.873548    11App    0.890562  
      30Ap     0.890577    12App    0.890839    31Ap     0.893622  
      13App    0.933547    32Ap     0.939404    33Ap     0.999530  
      34Ap     1.028251    35Ap     1.088933    36Ap     1.170198  
      37Ap     1.198458    38Ap     1.309766    39Ap     1.350282  
      14App    1.590381    40Ap     1.661250    41Ap     1.747499  
      42Ap     1.787807    43Ap     1.823278    44Ap     1.834584  
      45Ap     1.864876    46Ap     1.926787    15App    2.008540  
      47Ap     2.019735    48Ap     2.137056    16App    2.139406  
      17App    2.158262    49Ap     2.162722    18App    2.217051  
      19App    2.248353    50Ap     2.260721    20App    2.279413  
      51Ap     2.310632    52Ap     2.349526    21App    2.377948  
      53Ap     2.414904    54Ap     2.432732    55Ap     2.461136  
      22App    2.470971    56Ap     2.498791    23App    2.535836  
      57Ap     2.653335    58Ap     2.715259    59Ap     2.737585  
      24App    2.771426    60Ap     2.796628    61Ap     2.915300  
      25App    2.921922    26App    2.942318    62Ap     3.029363  
      63Ap     3.040190    64Ap     3.129946    27App    3.184872  
      65Ap     3.210171    66Ap     3.255440    67Ap     3.293233  
      68Ap     3.328846    69Ap     3.424327    70Ap     3.505429  
      28App    3.510742    71Ap     3.574065    72Ap     3.651108  
      73Ap     3.948449    29App    4.005434    30App    4.027836  
      31App    4.073262    32App    4.117302    33App    4.167466  
      34App    4.193808    35App    4.289669    74Ap     4.332068  
      75Ap     4.364559    36App    4.430379    76Ap     4.449355  
      37App    4.451392    77Ap     4.509067    78Ap     4.676399  
      79Ap     4.840571    80Ap     4.939901    81Ap     5.060527  
      82Ap     5.107370    38App    5.236763    83Ap     5.264334  
      84Ap     5.483642    85Ap     5.889481    86Ap     6.269536  
      87Ap     6.286380    88Ap     6.391045    89Ap     6.407023  
      39App   19.426896    90Ap    19.434065    91Ap    19.506948  
      92Ap    19.525164    93Ap    19.731327    94Ap    26.738604  
      95Ap    26.897796    96Ap    27.000670    97Ap    56.664870  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72614729814029

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3002758656789410
    Two-Electron Energy =                 228.5741285675386791
    Total Energy =                       -296.7261472981402903


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.738639934530     5.661246435120     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28668  B =      0.00369  C =      0.00364 [cm^-1]
  Rotational constants: A =   8594.49885  B =    110.49445  C =    109.16982 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4553188187E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73066529800167   -2.96731e+02   1.22847e-03 
   @DF-RHF iter   1:  -296.74245666620538   -1.17914e-02   1.61364e-04 
   @DF-RHF iter   2:  -296.74350366691073   -1.04700e-03   4.96019e-05 DIIS
   @DF-RHF iter   3:  -296.74364403244761   -1.40366e-04   1.03563e-05 DIIS
   @DF-RHF iter   4:  -296.74364732434168   -3.29189e-06   3.92275e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74364777558304   -4.51241e-07   1.97453e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74364777558299    5.68434e-14   1.75934e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464790     1App   -5.312975     2Ap    -5.312974  
       3Ap    -5.312974     4Ap    -2.006875     2App   -2.006873  
       5Ap    -2.006872     3App   -2.006871     6Ap    -2.006871  
       7Ap    -0.607822     4App   -0.126210     8Ap    -0.126201  
       9Ap    -0.126169  

    Virtual:                                                              

      10Ap     0.107815    11Ap     0.153509    12Ap     0.161792  
       5App    0.183075    13Ap     0.185054    14Ap     0.188244  
       6App    0.198585    15Ap     0.214850    16Ap     0.219471  
      17Ap     0.223652    18Ap     0.239189     7App    0.256864  
       8App    0.278326    19Ap     0.280748    20Ap     0.288356  
      21Ap     0.299539    22Ap     0.306170    23Ap     0.320728  
       9App    0.323382    10App    0.330246    24Ap     0.331007  
      25Ap     0.344497    11App    0.348745    26Ap     0.351708  
      27Ap     0.360253    12App    0.373904    13App    0.380636  
      28Ap     0.381003    29Ap     0.391818    30Ap     0.410993  
      31Ap     0.411897    14App    0.418524    32Ap     0.421589  
      33Ap     0.444041    34Ap     0.447087    35Ap     0.450147  
      15App    0.450760    16App    0.461731    36Ap     0.467953  
      17App    0.475359    37Ap     0.497694    18App    0.502750  
      38Ap     0.503500    39Ap     0.522982    40Ap     0.530587  
      19App    0.534975    41Ap     0.540647    20App    0.543170  
      42Ap     0.551391    21App    0.564921    43Ap     0.566043  
      44Ap     0.574059    45Ap     0.580982    46Ap     0.594641  
      22App    0.606693    47Ap     0.617055    48Ap     0.626259  
      23App    0.632984    49Ap     0.634290    50Ap     0.644191  
      51Ap     0.659623    24App    0.678387    52Ap     0.682300  
      53Ap     0.691580    25App    0.708680    54Ap     0.709920  
      55Ap     0.714640    26App    0.718897    27App    0.730491  
      56Ap     0.730835    28App    0.734852    57Ap     0.743861  
      58Ap     0.755839    29App    0.761602    59Ap     0.773819  
      30App    0.783354    60Ap     0.788073    61Ap     0.794361  
      31App    0.802690    62Ap     0.811827    63Ap     0.816659  
      64Ap     0.848465    65Ap     0.860937    32App    0.865801  
      66Ap     0.883680    67Ap     0.893399    68Ap     0.898295  
      33App    0.910450    34App    0.922448    69Ap     0.930515  
      70Ap     0.965825    71Ap     0.979980    35App    1.002507  
      72Ap     1.011426    73Ap     1.022835    74Ap     1.055223  
      75Ap     1.080008    76Ap     1.097528    77Ap     1.108633  
      36App    1.122268    78Ap     1.130454    79Ap     1.206209  
      80Ap     1.227799    81Ap     1.303284    37App    1.323504  
      82Ap     1.346373    38App    1.375308    83Ap     1.379793  
      39App    1.387098    84Ap     1.387154    40App    1.387791  
      85Ap     1.392899    41App    1.399635    86Ap     1.408519  
      42App    1.416042    87Ap     1.425609    43App    1.447757  
      88Ap     1.449675    89Ap     1.451268    90Ap     1.473490  
      44App    1.490281    91Ap     1.497385    45App    1.499525  
      92Ap     1.515464    46App    1.525716    93Ap     1.526709  
      94Ap     1.546431    95Ap     1.574149    96Ap     1.588869  
      47App    1.590184    97Ap     1.598328    48App    1.613242  
      98Ap     1.619026    99Ap     1.650183    49App    1.653132  
     100Ap     1.656208    50App    1.677242   101Ap     1.687008  
      51App    1.700673   102Ap     1.700972   103Ap     1.708932  
      52App    1.709534   104Ap     1.719829   105Ap     1.730178  
      53App    1.743263   106Ap     1.744088   107Ap     1.777212  
      54App    1.800695   108Ap     1.802596   109Ap     1.816296  
     110Ap     1.851890   111Ap     1.855898   112Ap     1.865862  
      55App    1.897310   113Ap     1.901880   114Ap     1.933115  
      56App    1.936799   115Ap     1.958711    57App    2.018846  
     116Ap     2.029085    58App    2.029801   117Ap     2.039161  
      59App    2.041346   118Ap     2.059867   119Ap     2.066166  
     120Ap     2.112755   121Ap     2.139161    60App    2.156909  
     122Ap     2.174449   123Ap     2.226279    61App    2.239265  
     124Ap     2.243620    62App    2.268433   125Ap     2.378239  
     126Ap     2.399402    63App    2.460890   127Ap     2.470391  
      64App    2.482099   128Ap     2.498995   129Ap     2.559989  
     130Ap     2.584345   131Ap     2.606474    65App    2.681405  
     132Ap     2.695918    66App    2.754458   133Ap     2.794037  
     134Ap     2.860586   135Ap     2.944429   136Ap     2.983971  
     137Ap     3.138427   138Ap     3.191893   139Ap     3.194956  
     140Ap     3.312367   141Ap     3.356260   142Ap     3.556821  
     143Ap     3.604434    67App    3.699234   144Ap     3.740173  
      68App    3.749137   145Ap     3.749195    69App    3.749425  
     146Ap     3.752766    70App    3.754708   147Ap     3.767615  
      71App    3.778477   148Ap     3.801781    72App    3.832379  
     149Ap     3.903657    73App    3.910349    74App    3.943898  
      75App    3.956518   150Ap     3.966741    76App    3.989458  
      77App    3.995726   151Ap     4.035383    78App    4.094657  
      79App    4.097637   152Ap     4.113281   153Ap     4.122357  
     154Ap     4.146331   155Ap     4.210238    80App    4.251443  
     156Ap     4.257485   157Ap     4.270564   158Ap     4.295189  
     159Ap     4.318144    81App    4.328424    82App    4.399472  
     160Ap     4.415797    83App    4.434317   161Ap     4.459505  
      84App    4.471808   162Ap     4.480261   163Ap     4.530930  
      85App    4.564500   164Ap     4.568095   165Ap     4.619065  
      86App    4.662411    87App    4.672268   166Ap     4.673086  
     167Ap     4.692463    88App    4.705674   168Ap     4.711916  
      89App    4.737408   169Ap     4.755893    90App    4.771033  
      91App    4.785513   170Ap     4.788291   171Ap     4.808553  
     172Ap     4.824853    92App    4.864903   173Ap     4.867821  
     174Ap     4.880952    93App    4.887529    94App    4.904837  
     175Ap     4.919173    95App    4.926132    96App    4.932418  
     176Ap     4.948283    97App    4.957289   177Ap     4.960952  
     178Ap     4.967426    98App    4.980063   179Ap     4.993356  
      99App    4.996570   180Ap     5.019223   181Ap     5.056274  
     182Ap     5.066648   100App    5.088097   183Ap     5.104515  
     184Ap     5.120893   101App    5.142874   185Ap     5.156058  
     102App    5.199057   186Ap     5.223182   187Ap     5.265848  
     188Ap     5.276486   103App    5.299229   189Ap     5.320420  
     190Ap     5.345057   191Ap     5.385733   192Ap     5.455026  
     193Ap     5.490434   104App    5.506417   194Ap     5.519444  
     195Ap     5.574430   196Ap     5.608080   197Ap     5.644063  
     198Ap     5.706678   199Ap     5.808468   200Ap     5.866558  
     201Ap     5.895685   202Ap     5.937779   203Ap     5.974726  
     105App    5.992030   106App    6.110759   204Ap     6.112935  
     205Ap     6.224767   206Ap     6.242740   107App    6.262985  
     108App    6.344161   207Ap     6.378664   109App    6.417304  
     110App    6.483372   111App    6.515427   208Ap     6.520317  
     112App    6.553551   209Ap     6.594608   113App    6.646760  
     210Ap     6.649498   114App    6.794924   211Ap     6.803520  
     212Ap     6.814757   115App    6.832260   213Ap     6.961787  
     214Ap     7.009095   116App    7.084978   215Ap     7.136117  
     216Ap     7.163701   117App    7.248468   118App    7.339793  
     217Ap     7.354898   119App    7.363352   120App    7.409970  
     121App    7.462324   122App    7.467772   218Ap     7.484311  
     123App    7.559723   124App    7.607976   219Ap     7.635591  
     220Ap     7.717658   125App    7.769677   221Ap     7.876754  
     126App    7.917364   222Ap     7.946374   223Ap     7.982414  
     224Ap     8.085626   225Ap     8.137575   226Ap     8.211826  
     227Ap     8.358582   228Ap     8.414282   229Ap     8.729484  
     230Ap     8.783667   231Ap     8.867369   232Ap     8.906440  
     233Ap     8.974488   234Ap     9.484477   235Ap     9.505993  
     236Ap     9.560973   237Ap     9.609354   238Ap     9.846192  
     239Ap     9.874603   240Ap    11.499325   241Ap    11.707133  
     242Ap    14.983816   243Ap    15.026885   244Ap    15.394196  
     127App   35.498695   245Ap    35.503400   246Ap    35.551899  
     247Ap    43.763395   248Ap    67.407774   249Ap    67.579459  
     250Ap    94.738344   251Ap    94.807810   252Ap    95.285545  
     253Ap   118.955885  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74364777558299

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6383423360786082
    Two-Electron Energy =                 227.8946945604956511
    Total Energy =                       -296.7436477755829856



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -82.1388      Y:   267.4551      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    85.4251      Y:  -278.1552      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.2862      Y:   -10.7001      Z:     0.0000     Total:    11.1933

  Dipole Moment: [D]
     X:     8.3528      Y:   -27.1969      Z:     0.0000     Total:    28.4506


*** tstop() called on g1 at Wed Mar 13 13:07:22 2019
Module time:
	user time   =      80.00 seconds =       1.33 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =         38 seconds =       0.63 minutes
Total time:
	user time   =    5187.98 seconds =      86.47 minutes
	system time =      55.89 seconds =       0.93 minutes
	total time  =       1827 seconds =      30.45 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:07:22 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436477755829856 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2118011233189339 [Eh]
	 Opposite-Spin Energy      =      -0.3806346560061228 [Eh]
	 Correlation Energy        =      -0.5924357793250568 [Eh]
	 Total Energy              =    -297.3360835549080434 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706003744396446 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4567615872073474 [Eh]
	 SCS Correlation Energy    =      -0.5273619616469920 [Eh]
	 SCS Total Energy          =    -297.2710097372299742 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:07:26 2019
Module time:
	user time   =       9.65 seconds =       0.16 minutes
	system time =       0.29 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5197.63 seconds =      86.63 minutes
	system time =      56.18 seconds =       0.94 minutes
	total time  =       1831 seconds =      30.52 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33608355490804)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:07:26 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.738639934530     5.661246435120     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28668  B =      0.00369  C =      0.00364 [cm^-1]
  Rotational constants: A =   8594.49885  B =    110.49445  C =    109.16982 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7784463490E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09126820630848   -2.41091e+02   8.26429e-02 
   @DF-RHF iter   1:  -243.22961232301418   -2.13834e+00   1.04187e-02 
   @DF-RHF iter   2:  -243.36108514452704   -1.31473e-01   4.27381e-03 DIIS
   @DF-RHF iter   3:  -243.38498331666034   -2.38982e-02   1.01873e-03 DIIS
   @DF-RHF iter   4:  -243.38725145862060   -2.26814e-03   2.55724e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38742794751576   -1.76489e-04   8.29875e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38742794936184   -1.84608e-09   4.56593e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793844     2Ap   -15.792115     3Ap   -15.791984  
       4Ap   -11.601079     5Ap   -11.447494     6Ap    -1.525458  
       7Ap    -1.389836     8Ap    -1.375722     9Ap    -1.136074  
      10Ap    -1.037858    11Ap    -0.979941    12Ap    -0.940649  
      13Ap    -0.865167    14Ap    -0.861584     1App   -0.827968  
      15Ap    -0.801282     2App   -0.746792    16Ap    -0.727887  
       3App   -0.623845     4App   -0.594410  

    Virtual:                                                              

      17Ap    -0.024128     5App    0.006778    18Ap     0.012279  
      19Ap     0.022821    20Ap     0.052834    21Ap     0.066192  
      22Ap     0.095016    23Ap     0.113928     6App    0.116608  
      24Ap     0.120091     7App    0.159705    25Ap     0.164130  
      26Ap     0.173218    27Ap     0.212711    28Ap     0.224777  
      29Ap     0.316501    30Ap     0.326471    31Ap     0.368912  
       8App    0.470430    32Ap     0.496685    33Ap     0.520191  
       9App    0.533824    34Ap     0.545267    35Ap     0.564809  
      36Ap     0.576539    37Ap     0.696985    38Ap     0.701974  
      10App    0.723509    39Ap     0.726598    40Ap     0.742723  
      41Ap     0.775524    42Ap     0.788123    11App    0.817742  
      12App    0.839287    43Ap     0.849386    44Ap     0.884554  
      45Ap     0.911882    13App    0.927055    46Ap     0.933246  
      47Ap     0.943405    14App    0.974249    48Ap     0.975892  
      15App    0.977083    49Ap     0.977311    50Ap     1.004382  
      16App    1.078296    51Ap     1.083704    52Ap     1.092933  
      53Ap     1.118141    54Ap     1.153572    55Ap     1.195101  
      17App    1.219662    18App    1.288404    56Ap     1.298564  
      19App    1.300229    20App    1.378082    21App    1.397823  
      57Ap     1.404460    58Ap     1.435184    59Ap     1.514986  
      22App    1.618361    23App    1.666597    60Ap     1.744369  
      61Ap     1.787187    24App    1.849555    62Ap     1.882422  
      25App    1.891279    63Ap     1.928037    26App    1.939907  
      64Ap     1.953973    65Ap     1.976129    66Ap     2.002080  
      67Ap     2.012901    27App    2.066015    68Ap     2.093593  
      69Ap     2.106298    70Ap     2.164710    71Ap     2.270484  
      72Ap     2.330442    73Ap     2.421749    28App    2.423636  
      74Ap     2.431652    75Ap     2.502068    76Ap     2.561600  
      29App    2.595263    77Ap     2.635565    30App    2.652816  
      31App    2.686294    32App    2.778288    78Ap     2.801500  
      33App    2.927558    34App    2.972893    79Ap     3.067937  
      35App    3.115650    80Ap     3.138323    81Ap     3.164678  
      82Ap     3.182383    83Ap     3.260258    84Ap     3.347107  
      85Ap     3.386124    86Ap     3.419846    87Ap     3.810179  
      88Ap     3.872876    36App    7.726554    89Ap     7.729563  
      90Ap     7.763105    91Ap     9.162468    37App   10.157849  
      92Ap    10.158162    38App   10.158403    93Ap    10.158433  
      94Ap    10.168333    39App   53.940958    95Ap    53.953179  
      96Ap    54.095889    97Ap   128.367846  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38742794936184

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9389407603109703
    Two-Electron Energy =                 266.1084809266217803
    Total Energy =                       -243.3874279493618360


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.738639934530     5.661246435120     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28668  B =      0.00369  C =      0.00364 [cm^-1]
  Rotational constants: A =   8594.49885  B =    110.49445  C =    109.16982 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4553188187E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52194757639640   -2.43522e+02   1.33711e-02 
   @DF-RHF iter   1:  -243.66289967702050   -1.40952e-01   4.22689e-04 
   @DF-RHF iter   2:  -243.66383604175189   -9.36365e-04   7.49049e-05 DIIS
   @DF-RHF iter   3:  -243.66389977535331   -6.37336e-05   2.75987e-05 DIIS
   @DF-RHF iter   4:  -243.66390925180428   -9.47645e-06   7.09360e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391027499060   -1.02319e-06   1.55139e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391027499074   -1.42109e-13   6.72189e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789516     2Ap   -15.789432     3Ap   -15.787259  
       4Ap   -11.595724     5Ap   -11.440115     6Ap    -1.535206  
       7Ap    -1.400469     8Ap    -1.387147     9Ap    -1.142975  
      10Ap    -1.041997    11Ap    -0.976965    12Ap    -0.938347  
      13Ap    -0.861701    14Ap    -0.858976     1App   -0.826240  
      15Ap    -0.797594     2App   -0.745550    16Ap    -0.727187  
       3App   -0.622279     4App   -0.592862  

    Virtual:                                                              

      17Ap    -0.084767    18Ap    -0.056575    19Ap    -0.055212  
       5App   -0.039352    20Ap    -0.035678    21Ap    -0.025532  
      22Ap    -0.012970     6App   -0.011039    23Ap    -0.008895  
      24Ap     0.002675     7App    0.017531    25Ap     0.035943  
      26Ap     0.042556     8App    0.046394    27Ap     0.048411  
      28Ap     0.058025     9App    0.060920    10App    0.076001  
      29Ap     0.080058    30Ap     0.093108    11App    0.094591  
      31Ap     0.100863    32Ap     0.110858    12App    0.118544  
      33Ap     0.122727    13App    0.126435    34Ap     0.133972  
      35Ap     0.138448    36Ap     0.146000    14App    0.151843  
      15App    0.153009    37Ap     0.153141    38Ap     0.169516  
      39Ap     0.174750    16App    0.182611    40Ap     0.183122  
      41Ap     0.187677    17App    0.198380    42Ap     0.201220  
      43Ap     0.202650    44Ap     0.227056    45Ap     0.229070  
      18App    0.235991    46Ap     0.246712    19App    0.255256  
      47Ap     0.259223    48Ap     0.268901    20App    0.275257  
      49Ap     0.275350    50Ap     0.280391    51Ap     0.305288  
      21App    0.307942    52Ap     0.319034    53Ap     0.324587  
      22App    0.336261    54Ap     0.342595    23App    0.344541  
      55Ap     0.357423    56Ap     0.362528    57Ap     0.372371  
      58Ap     0.381723    24App    0.383017    59Ap     0.393092  
      60Ap     0.407664    25App    0.408567    61Ap     0.418743  
      62Ap     0.427279    63Ap     0.435836    26App    0.443724  
      64Ap     0.444873    65Ap     0.449521    66Ap     0.467171  
      27App    0.479342    67Ap     0.485068    68Ap     0.513823  
      28App    0.515210    69Ap     0.531753    29App    0.545137  
      70Ap     0.555179    30App    0.567432    71Ap     0.575470  
      31App    0.586449    72Ap     0.588360    32App    0.609876  
      33App    0.613420    73Ap     0.616205    74Ap     0.620363  
      34App    0.621815    75Ap     0.634139    76Ap     0.635617  
      77Ap     0.655716    35App    0.656746    78Ap     0.682819  
      79Ap     0.696546    80Ap     0.712831    81Ap     0.723957  
      82Ap     0.741374    36App    0.742946    37App    0.758543  
      83Ap     0.763448    84Ap     0.778250    85Ap     0.783797  
      38App    0.787301    86Ap     0.806547    87Ap     0.826678  
      88Ap     0.867271    89Ap     0.893431    90Ap     0.909829  
      39App    0.928282    91Ap     0.942600    92Ap     0.953096  
      40App    0.961279    93Ap     0.972323    94Ap     0.980537  
      41App    0.980864    95Ap     1.006506    96Ap     1.028852  
      97Ap     1.041915    42App    1.055019    98Ap     1.063602  
      43App    1.065635    44App    1.089040    45App    1.110677  
      99Ap     1.111705   100Ap     1.133295    46App    1.167043  
     101Ap     1.167136   102Ap     1.174291    47App    1.207574  
     103Ap     1.208035    48App    1.239655   104Ap     1.256637  
     105Ap     1.287123    49App    1.289608   106Ap     1.302967  
     107Ap     1.335105    50App    1.368208   108Ap     1.374224  
     109Ap     1.381678   110Ap     1.404567   111Ap     1.447766  
     112Ap     1.462809   113Ap     1.501704   114Ap     1.513513  
      51App    1.516634    52App    1.548937   115Ap     1.569018  
     116Ap     1.598331   117Ap     1.620355   118Ap     1.634098  
      53App    1.640226   119Ap     1.666633    54App    1.678350  
      55App    1.715320   120Ap     1.736082   121Ap     1.838625  
      56App    1.850080    57App    1.858154   122Ap     1.864042  
      58App    1.868870    59App    1.870344   123Ap     1.870378  
     124Ap     1.875029    60App    1.879830    61App    1.903546  
     125Ap     1.906067   126Ap     1.921462   127Ap     1.927868  
     128Ap     1.946543   129Ap     1.963991    62App    1.978439  
     130Ap     1.991292   131Ap     1.997706   132Ap     2.006198  
     133Ap     2.044554   134Ap     2.101369    63App    2.174423  
      64App    2.204640   135Ap     2.206061    65App    2.210200  
     136Ap     2.222965   137Ap     2.248343   138Ap     2.278715  
     139Ap     2.310155   140Ap     2.384355   141Ap     2.414152  
     142Ap     2.451991   143Ap     2.529627    66App    2.549940  
      67App    2.602422   144Ap     2.625515    68App    2.688973  
     145Ap     2.775865   146Ap     2.804224   147Ap     2.838864  
     148Ap     2.881384    69App    2.883893   149Ap     2.901250  
     150Ap     2.926698   151Ap     2.971036    70App    2.992042  
      71App    3.001902   152Ap     3.028431   153Ap     3.046457  
      72App    3.067097   154Ap     3.072968    73App    3.138268  
     155Ap     3.157181    74App    3.157945    75App    3.186333  
     156Ap     3.209377   157Ap     3.241555   158Ap     3.264048  
      76App    3.284427   159Ap     3.286933    77App    3.295153  
      78App    3.300890    79App    3.325559   160Ap     3.332042  
     161Ap     3.342250    80App    3.351510   162Ap     3.362395  
     163Ap     3.416002   164Ap     3.426907   165Ap     3.464180  
      81App    3.486807    82App    3.521991   166Ap     3.547820  
     167Ap     3.565620   168Ap     3.585805    83App    3.589557  
      84App    3.629116   169Ap     3.638554    85App    3.657693  
     170Ap     3.665502   171Ap     3.692417    86App    3.735282  
     172Ap     3.740630   173Ap     3.802024    87App    3.822455  
     174Ap     3.876005    88App    3.901463   175Ap     3.931130  
      89App    3.932888   176Ap     3.949654    90App    4.017859  
     177Ap     4.035653    91App    4.042590   178Ap     4.048276  
     179Ap     4.092273   180Ap     4.121757    92App    4.124507  
     181Ap     4.155990    93App    4.179345    94App    4.206339  
     182Ap     4.206427    95App    4.215801   183Ap     4.224876  
      96App    4.240705   184Ap     4.243815   185Ap     4.274956  
      97App    4.289136   186Ap     4.308002    98App    4.346780  
     187Ap     4.361085    99App    4.388092   188Ap     4.429265  
     189Ap     4.431225   100App    4.454093   190Ap     4.464778  
     191Ap     4.504351   192Ap     4.530763   193Ap     4.562840  
     194Ap     4.578787   195Ap     4.606271   196Ap     4.630642  
     101App    4.671169   197Ap     4.713663   198Ap     4.823691  
     199Ap     4.868580   200Ap     4.917517   201Ap     4.943366  
     202Ap     4.945728   102App    4.967631   103App    4.983100  
     203Ap     4.991389   104App    5.014474   204Ap     5.027261  
     105App    5.039727   106App    5.078956   205Ap     5.108720  
     107App    5.144306   108App    5.201999   206Ap     5.242688  
     109App    5.270972   207Ap     5.273713   208Ap     5.338658  
     209Ap     5.384962   110App    5.394538   111App    5.398979  
     210Ap     5.456404   211Ap     5.495856   112App    5.515983  
     212Ap     5.555355   213Ap     5.567568   113App    5.571236  
     114App    5.610333   214Ap     5.633791   215Ap     5.672123  
     115App    5.744082   216Ap     5.774227   116App    5.795381  
     217Ap     5.819759   117App    5.851103   118App    5.866836  
     218Ap     5.884190   219Ap     5.939747   220Ap     5.989810  
     119App    6.012933   221Ap     6.032938   120App    6.085133  
     222Ap     6.106996   223Ap     6.150981   224Ap     6.169671  
     225Ap     6.319636   226Ap     6.442284   227Ap     6.601185  
     228Ap     6.734657   229Ap     6.814857   230Ap     6.970330  
     231Ap     7.052508   232Ap     7.128533   233Ap     7.172120  
     234Ap     7.318537   121App   10.034760   235Ap    10.040222  
     236Ap    10.089374   122App   10.091939   123App   10.092300  
     237Ap    10.092315   124App   10.095328   238Ap    10.099769  
     239Ap    10.108032   240Ap    10.120134   125App   12.570472  
     241Ap    12.571725   126App   12.577249   242Ap    12.592824  
     243Ap    12.636694   244Ap    16.937811   245Ap    24.415049  
     246Ap    24.734326   247Ap    34.014262   248Ap    34.084738  
     249Ap    34.538009   127App   84.026057   250Ap    84.031606  
     251Ap    84.088480   252Ap    88.120684   253Ap   288.918835  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391027499074

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988032358176042
    Two-Electron Energy =                 266.3918610764994810
    Total Energy =                       -243.6639102749907693



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5627      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5627      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4303      Z:     0.0000     Total:     1.4305


*** tstop() called on g1 at Wed Mar 13 13:07:57 2019
Module time:
	user time   =      88.96 seconds =       1.48 minutes
	system time =       0.72 seconds =       0.01 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =    5286.60 seconds =      88.11 minutes
	system time =      56.90 seconds =       0.95 minutes
	total time  =       1862 seconds =      31.03 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:07:57 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639102749907408 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392815713027062 [Eh]
	 Opposite-Spin Energy      =      -0.8067386509310481 [Eh]
	 Correlation Energy        =      -1.0460202222337545 [Eh]
	 Total Energy              =    -244.7099304972244909 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797605237675687 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680863811172578 [Eh]
	 SCS Correlation Energy    =      -1.0478469048848265 [Eh]
	 SCS Total Energy          =    -244.7117571798755762 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:08:01 2019
Module time:
	user time   =      10.77 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5297.37 seconds =      88.29 minutes
	system time =      57.25 seconds =       0.95 minutes
	total time  =       1866 seconds =      31.10 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70993049722449)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:08:01 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.738639934530     5.661246435120     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28668  B =      0.00369  C =      0.00364 [cm^-1]
  Rotational constants: A =   8594.49885  B =    110.49445  C =    109.16982 [MHz]
  Nuclear repulsion =  286.981973829350011

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7784463490E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.40302254983135   -2.88403e+02   2.51122e-01 
   @DF-RHF iter   1:  -424.48043992744107   -1.36077e+02   2.48243e-01 
   @DF-RHF iter   2:  -412.29516938128023    1.21853e+01   2.03963e-01 DIIS
   @DF-RHF iter   3:  -495.03182800266012   -8.27367e+01   1.37889e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -467.29370977896451    2.77381e+01   9.50617e-02 DIIS
   @DF-RHF iter   5:  -496.60947337275252   -2.93158e+01   1.03629e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   6:  -519.14726351999707   -2.25378e+01   7.09805e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   7:  -534.92476008190170   -1.57775e+01   3.51862e-02 DIIS
   @DF-RHF iter   8:  -540.13413051753048   -5.20937e+00   7.04467e-03 DIIS
   @DF-RHF iter   9:  -540.21320232179335   -7.90718e-02   2.22288e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.22168091347578   -8.47859e-03   2.47950e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.22168284329882   -1.92982e-06   1.39223e-08 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -540.22168284329985   -1.02318e-12   6.64404e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.699054     2Ap   -15.687931     3Ap   -15.676278  
       4Ap   -11.497224     5Ap   -11.368841     6Ap    -7.548468  
       7Ap    -5.397760     8Ap    -5.396422     1App   -5.396262  
       9Ap    -2.091329    10Ap    -2.090914     2App   -2.090747  
       3App   -2.089363    11Ap    -2.089359    12Ap    -1.422975  
      13Ap    -1.290795    14Ap    -1.266128    15Ap    -1.048147  
      16Ap    -0.937680    17Ap    -0.876596    18Ap    -0.832477  
      19Ap    -0.761227    20Ap    -0.751284     4App   -0.735105  
      21Ap    -0.710082    22Ap    -0.693843     5App   -0.654360  
      23Ap    -0.648631     6App   -0.515046     7App   -0.498240  
      24Ap    -0.217617    25Ap    -0.213552     8App   -0.212985  

    Virtual:                                                              

      26Ap     0.083226     9App    0.108159    27Ap     0.109075  
      28Ap     0.139461    29Ap     0.164818    30Ap     0.188664  
      10App    0.193258    31Ap     0.198443    32Ap     0.227006  
      33Ap     0.276842    34Ap     0.321695    35Ap     0.415524  
      36Ap     0.426729    37Ap     0.468920    11App    0.551624  
      38Ap     0.571354    39Ap     0.589750    40Ap     0.615464  
      12App    0.631350    41Ap     0.645253    42Ap     0.666619  
      43Ap     0.694098    44Ap     0.715873    13App    0.716171  
      45Ap     0.739489    46Ap     0.769943    47Ap     0.776097  
      14App    0.779681    48Ap     0.781824    15App    0.781930  
      49Ap     0.782001    50Ap     0.787732    16App    0.801654  
      51Ap     0.823202    52Ap     0.832793    53Ap     0.882092  
      54Ap     0.915137    17App    0.924188    18App    0.946278  
      55Ap     0.986200    56Ap     1.017409    19App    1.021416  
      57Ap     1.048834    58Ap     1.078348    59Ap     1.206192  
      60Ap     1.222448    61Ap     1.296157    20App    1.302775  
      21App    1.395581    62Ap     1.400408    22App    1.418114  
      23App    1.484169    24App    1.501481    63Ap     1.501510  
      64Ap     1.540072    65Ap     1.600268    25App    1.694714  
      26App    1.753560    66Ap     1.849229    67Ap     1.901227  
      27App    1.939469    68Ap     1.967997    28App    1.989250  
      69Ap     2.027444    70Ap     2.051189    29App    2.052774  
      71Ap     2.069662    72Ap     2.109411    73Ap     2.114206  
      30App    2.151846    74Ap     2.186848    75Ap     2.210292  
      76Ap     2.258958    77Ap     2.371664    78Ap     2.416470  
      31App    2.505140    79Ap     2.534747    80Ap     2.541625  
      81Ap     2.595017    82Ap     2.656742    32App    2.698152  
      83Ap     2.738888    33App    2.763091    34App    2.793861  
      35App    2.871692    84Ap     2.884201    36App    3.025177  
      37App    3.077637    85Ap     3.153894    38App    3.199597  
      86Ap     3.223822    87Ap     3.264060    88Ap     3.293336  
      89Ap     3.364531    90Ap     3.462800    91Ap     3.494951  
      92Ap     3.517702    93Ap     3.914806    94Ap     3.979944  
      39App   19.315317    95Ap    19.322308    96Ap    19.403106  
      97Ap    56.552575  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22168284329985

   => Energetics <=

    Nuclear Repulsion Energy =            286.9819738293500109
    One-Electron Energy =               -1417.5938754496232832
    Two-Electron Energy =                 590.3902187769734837
    Total Energy =                       -540.2216828432998454


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.738639934530     5.661246435120     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28668  B =      0.00369  C =      0.00364 [cm^-1]
  Rotational constants: A =   8594.49885  B =    110.49445  C =    109.16982 [MHz]
  Nuclear repulsion =  286.981973829350011

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4553188187E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.36069444206498   -5.40361e+02   1.34280e-02 
   @DF-RHF iter   1:  -540.51289837344677   -1.52204e-01   4.51123e-04 
   @DF-RHF iter   2:  -540.51466585252558   -1.76748e-03   9.05280e-05 DIIS
   @DF-RHF iter   3:  -540.51482139433813   -1.55542e-04   3.66170e-05 DIIS
   @DF-RHF iter   4:  -540.51484230777442   -2.09134e-05   1.00861e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51484596832756   -3.66055e-06   1.24595e-08 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -540.51484596833075   -3.18323e-12   1.41587e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.695195     2Ap   -15.683152     3Ap   -15.671689  
       4Ap   -11.491388     5Ap   -11.359842     6Ap    -7.573010  
       7Ap    -5.421689     8Ap    -5.420971     1App   -5.420873  
       9Ap    -2.115657    10Ap    -2.115413     2App   -2.115302  
       3App   -2.114492    11Ap    -2.114488    12Ap    -1.432079  
      13Ap    -1.300903    14Ap    -1.277100    15Ap    -1.054075  
      16Ap    -0.941124    17Ap    -0.873102    18Ap    -0.829585  
      19Ap    -0.757808    20Ap    -0.748414     4App   -0.732557  
      21Ap    -0.715585    22Ap    -0.704867     5App   -0.651778  
      23Ap    -0.646191     6App   -0.513319     7App   -0.495696  
      24Ap    -0.236843    25Ap    -0.232679     8App   -0.232148  

    Virtual:                                                              

      26Ap     0.006923    27Ap     0.029977    28Ap     0.049414  
      29Ap     0.073574    30Ap     0.077826     9App    0.081065  
      10App    0.092783    31Ap     0.103231    11App    0.104857  
      32Ap     0.110099    33Ap     0.120520    12App    0.129218  
      34Ap     0.142376    35Ap     0.148330    36Ap     0.158201  
      13App    0.162190    37Ap     0.171740    14App    0.187515  
      38Ap     0.191055    15App    0.203869    39Ap     0.206696  
      40Ap     0.207519    41Ap     0.218200    16App    0.233577  
      42Ap     0.240624    43Ap     0.245649    44Ap     0.251849  
      17App    0.254664    45Ap     0.256911    18App    0.259654  
      46Ap     0.274815    47Ap     0.278209    19App    0.278902  
      48Ap     0.294637    49Ap     0.299498    20App    0.305901  
      50Ap     0.316598    51Ap     0.320599    21App    0.331809  
      52Ap     0.332794    22App    0.334898    53Ap     0.343955  
      54Ap     0.357105    55Ap     0.362133    23App    0.366843  
      56Ap     0.367671    24App    0.390389    57Ap     0.398742  
      58Ap     0.406397    59Ap     0.410607    60Ap     0.417984  
      25App    0.419188    26App    0.425952    61Ap     0.436223  
      62Ap     0.440767    27App    0.456737    63Ap     0.460170  
      64Ap     0.473381    28App    0.484652    65Ap     0.485651  
      66Ap     0.490339    67Ap     0.499581    68Ap     0.510305  
      29App    0.515881    69Ap     0.516724    70Ap     0.522466  
      30App    0.534349    71Ap     0.538563    72Ap     0.555923  
      73Ap     0.556561    74Ap     0.576338    31App    0.579324  
      75Ap     0.603258    32App    0.610548    76Ap     0.613019  
      33App    0.615709    77Ap     0.618046    34App    0.628857  
      78Ap     0.631349    79Ap     0.645565    35App    0.650642  
      80Ap     0.660605    36App    0.673669    81Ap     0.676832  
      82Ap     0.708000    83Ap     0.710142    37App    0.716601  
      84Ap     0.736274    38App    0.742182    85Ap     0.776332  
      86Ap     0.801236    87Ap     0.812249    39App    0.827456  
      88Ap     0.833518    89Ap     0.852701    40App    0.861379  
      90Ap     0.870476    91Ap     0.877683    41App    0.878833  
      92Ap     0.889727    93Ap     0.928058    94Ap     0.933188  
      95Ap     0.970453    96Ap     0.992759    97Ap     1.007019  
      42App    1.019659    98Ap     1.042251    99Ap     1.054423  
      43App    1.057946   100Ap     1.076432    44App    1.084357  
     101Ap     1.106501   102Ap     1.110389   103Ap     1.136978  
     104Ap     1.148116    45App    1.151222   105Ap     1.163764  
      46App    1.165788    47App    1.179856    48App    1.200152  
     106Ap     1.227292   107Ap     1.242239   108Ap     1.267004  
      49App    1.268075    50App    1.279727    51App    1.281147  
     109Ap     1.281191   110Ap     1.286944    52App    1.288248  
     111Ap     1.294438   112Ap     1.312601    53App    1.313413  
     113Ap     1.325217    54App    1.336229   114Ap     1.362539  
      55App    1.380706   115Ap     1.397424   116Ap     1.401093  
     117Ap     1.445830    56App    1.462525   118Ap     1.469929  
     119Ap     1.487112   120Ap     1.509218   121Ap     1.548310  
     122Ap     1.580433    57App    1.593880   123Ap     1.603137  
     124Ap     1.605211   125Ap     1.616480    58App    1.628231  
      59App    1.651197   126Ap     1.662870   127Ap     1.686660  
     128Ap     1.707683   129Ap     1.719015   130Ap     1.722995  
      60App    1.727697   131Ap     1.767991    61App    1.780179  
      62App    1.806855   132Ap     1.817714    63App    1.923803  
     133Ap     1.925494    64App    1.929805   134Ap     1.937220  
      65App    1.955717   135Ap     1.967052    66App    1.993480  
     136Ap     1.998708   137Ap     2.023511   138Ap     2.044250  
      67App    2.077330   139Ap     2.090567   140Ap     2.093944  
     141Ap     2.111650   142Ap     2.141481   143Ap     2.211439  
      68App    2.261093   144Ap     2.340773   145Ap     2.413393  
     146Ap     2.483979   147Ap     2.517014   148Ap     2.553121  
     149Ap     2.623692    69App    2.660373    70App    2.708912  
     150Ap     2.714964    71App    2.780974   151Ap     2.882694  
     152Ap     2.900929   153Ap     2.950280    72App    2.967308  
     154Ap     2.981491   155Ap     3.001574   156Ap     3.012515  
     157Ap     3.063868    73App    3.073273    74App    3.102111  
     158Ap     3.128131   159Ap     3.145022    75App    3.166640  
     160Ap     3.178599    76App    3.223592    77App    3.246307  
     161Ap     3.258475    78App    3.285683   162Ap     3.302022  
     163Ap     3.343836   164Ap     3.361850    79App    3.380824  
     165Ap     3.386893    80App    3.398273    81App    3.407589  
     166Ap     3.427912    82App    3.432815   167Ap     3.449841  
      83App    3.458617   168Ap     3.466453   169Ap     3.510933  
     170Ap     3.523315   171Ap     3.560985    84App    3.566678  
      85App    3.626884    86App    3.641294    87App    3.642065  
     172Ap     3.642084   173Ap     3.644812    88App    3.647046  
     174Ap     3.649236   175Ap     3.658783   176Ap     3.667879  
     177Ap     3.687619    89App    3.693543   178Ap     3.698995  
      90App    3.722227   179Ap     3.738019    91App    3.742638  
     180Ap     3.761283   181Ap     3.790177    92App    3.825165  
     182Ap     3.838614   183Ap     3.898004    93App    3.922600  
     184Ap     3.964316    94App    4.009515   185Ap     4.027062  
      95App    4.041677   186Ap     4.043915    96App    4.111422  
     187Ap     4.138734   188Ap     4.147019    97App    4.154744  
     189Ap     4.191737    98App    4.222368   190Ap     4.257002  
      99App    4.267606   191Ap     4.305091   100App    4.311758  
     192Ap     4.311763   101App    4.326320   193Ap     4.338612  
     102App    4.355680   103App    4.384412   194Ap     4.388031  
     195Ap     4.419318   104App    4.446318   196Ap     4.467203  
     105App    4.481253   197Ap     4.525071   198Ap     4.531297  
     106App    4.537065   199Ap     4.558207   200Ap     4.608208  
     201Ap     4.634523   202Ap     4.660979   203Ap     4.675650  
     204Ap     4.703352   205Ap     4.722372   107App    4.754359  
     206Ap     4.820319   207Ap     4.885311   208Ap     4.918781  
     209Ap     4.967362   210Ap     5.007767   211Ap     5.043696  
     212Ap     5.056449   108App    5.077102   109App    5.089839  
     213Ap     5.093891   110App    5.111524   214Ap     5.131350  
     111App    5.136613   112App    5.190503   215Ap     5.211703  
     113App    5.242993   114App    5.293591   216Ap     5.340920  
     115App    5.357936   217Ap     5.374106   218Ap     5.442815  
     219Ap     5.476561   116App    5.496071   117App    5.498367  
     220Ap     5.548325   221Ap     5.592619   118App    5.613378  
     222Ap     5.651295   119App    5.652222   223Ap     5.669872  
     120App    5.705062   224Ap     5.723009   225Ap     5.768869  
     121App    5.850404   226Ap     5.872517   122App    5.900442  
     227Ap     5.920709   123App    5.939881   124App    5.970667  
     228Ap     5.976439   229Ap     6.049732   230Ap     6.090228  
     125App    6.122059   231Ap     6.137294   126App    6.188266  
     232Ap     6.203921   233Ap     6.250064   234Ap     6.279959  
     235Ap     6.425324   236Ap     6.541735   237Ap     6.705389  
     238Ap     6.839952   239Ap     6.923607   240Ap     7.079150  
     241Ap     7.161413   242Ap     7.236032   243Ap     7.282847  
     244Ap     7.425104   245Ap    24.518643   246Ap    24.815415  
     247Ap    34.121565   248Ap    34.187813   249Ap    34.643313  
     127App   35.390688   250Ap    35.395350   251Ap    35.443484  
     252Ap    43.655235   253Ap   118.847624  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51484596833075

   => Energetics <=

    Nuclear Repulsion Energy =            286.9819738293500109
    One-Electron Energy =               -1417.6156026056264636
    Two-Electron Energy =                 590.1187828079457631
    Total Energy =                       -540.5148459683307465



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -82.1388      Y:   267.4551      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    85.0658      Y:  -276.4190      Z:     0.0000

  Dipole Moment: [e a0]
     X:     2.9270      Y:    -8.9639      Z:     0.0000     Total:     9.4297

  Dipole Moment: [D]
     X:     7.4396      Y:   -22.7840      Z:     0.0000     Total:    23.9679


*** tstop() called on g1 at Wed Mar 13 13:08:35 2019
Module time:
	user time   =     100.47 seconds =       1.67 minutes
	system time =       1.05 seconds =       0.02 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    5397.85 seconds =      89.96 minutes
	system time =      58.30 seconds =       0.97 minutes
	total time  =       1900 seconds =      31.67 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:08:35 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5148459683307465 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4522801915266011 [Eh]
	 Opposite-Spin Energy      =      -1.1887191909933970 [Eh]
	 Correlation Energy        =      -1.6409993825199980 [Eh]
	 Total Energy              =    -542.1558453508507682 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1507600638422004 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4264630291920763 [Eh]
	 SCS Correlation Energy    =      -1.5772230930342768 [Eh]
	 SCS Total Energy          =    -542.0920690613650095 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:08:40 2019
Module time:
	user time   =      14.07 seconds =       0.23 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    5411.92 seconds =      90.20 minutes
	system time =      58.75 seconds =       0.98 minutes
	total time  =       1905 seconds =      31.75 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.15584535085077)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046014052132        0.000000000000        0.000000000000
        2     -542.155845350851      -68.920183343065      -68.920183343065

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.6   -68.920183
Molecule: Setting geometry variable R to 3.700000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:08:40 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.789974571600     5.747064586095     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28592  B =      0.00357  C =      0.00353 [cm^-1]
  Rotational constants: A =   8571.64610  B =    107.05208  C =    105.80476 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7787077015E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.92770117296143   -3.09277e+01   2.41297e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -162.14655037902708   -1.31219e+02   2.72232e-01 
   @DF-RHF iter   2:  -290.16180064729542   -1.28015e+02   1.56035e-01 DIIS
   @DF-RHF iter   3:  -295.19682929569069   -5.03503e+00   3.23445e-02 DIIS
   @DF-RHF iter   4:  -296.67826282819465   -1.48143e+00   8.14293e-03 DIIS
   @DF-RHF iter   5:  -296.72336699563107   -4.51042e-02   1.51019e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72607933913605   -2.71234e-03   1.84926e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72608080755049   -1.46841e-06   2.09473e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72608080755265   -2.16005e-12   5.45607e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.435966     2Ap    -5.284487     3Ap    -5.284279  
       1App   -5.284249     4Ap    -1.978010     5Ap    -1.977951  
       2App   -1.977920     3App   -1.977700     6Ap    -1.977699  
       7Ap    -0.582876     4App   -0.104440     8Ap    -0.104390  
       9Ap    -0.103755  

    Virtual:                                                              

      10Ap     0.159953    11Ap     0.227171    12Ap     0.238342  
       5App    0.304898    13Ap     0.313314    14Ap     0.315994  
      15Ap     0.362729    16Ap     0.407331    17Ap     0.447032  
      18Ap     0.465395     6App    0.477610    19Ap     0.545990  
      20Ap     0.573538     7App    0.588092    21Ap     0.609961  
      22Ap     0.665441    23Ap     0.695773     8App    0.709759  
      24Ap     0.729937     9App    0.773671    25Ap     0.785612  
      26Ap     0.821854    10App    0.823257    27Ap     0.823923  
      28Ap     0.862265    29Ap     0.873331    11App    0.890737  
      30Ap     0.890750    12App    0.890979    31Ap     0.892830  
      32Ap     0.931310    13App    0.931894    33Ap     0.995507  
      34Ap     1.024671    35Ap     1.083488    36Ap     1.168114  
      37Ap     1.193679    38Ap     1.308231    39Ap     1.348884  
      14App    1.589548    40Ap     1.660043    41Ap     1.745668  
      42Ap     1.784637    43Ap     1.821486    44Ap     1.831605  
      45Ap     1.862427    46Ap     1.925436    15App    2.007648  
      47Ap     2.018101    48Ap     2.135612    16App    2.137580  
      17App    2.155285    49Ap     2.160683    18App    2.216103  
      19App    2.247547    50Ap     2.259250    20App    2.278139  
      51Ap     2.306694    52Ap     2.347495    21App    2.375659  
      53Ap     2.413122    54Ap     2.430824    55Ap     2.458061  
      22App    2.469471    56Ap     2.497430    23App    2.533848  
      57Ap     2.651807    58Ap     2.713410    59Ap     2.735487  
      24App    2.769529    60Ap     2.794713    61Ap     2.913442  
      25App    2.920329    26App    2.940219    62Ap     3.025511  
      63Ap     3.038057    64Ap     3.127799    27App    3.183759  
      65Ap     3.208043    66Ap     3.251695    67Ap     3.291529  
      68Ap     3.326698    69Ap     3.422944    70Ap     3.503792  
      28App    3.509855    71Ap     3.572451    72Ap     3.649644  
      73Ap     3.947234    29App    4.003308    30App    4.025694  
      31App    4.071407    32App    4.115650    33App    4.165596  
      34App    4.191331    35App    4.288074    74Ap     4.329780  
      75Ap     4.361418    36App    4.428387    76Ap     4.447404  
      37App    4.449619    77Ap     4.507236    78Ap     4.674641  
      79Ap     4.838333    80Ap     4.938072    81Ap     5.059004  
      82Ap     5.105363    38App    5.235901    83Ap     5.263427  
      84Ap     5.481761    85Ap     5.887947    86Ap     6.267535  
      87Ap     6.283936    88Ap     6.388514    89Ap     6.405144  
      39App   19.427054    90Ap    19.432730    91Ap    19.500320  
      92Ap    19.519114    93Ap    19.730424    94Ap    26.736975  
      95Ap    26.895576    96Ap    26.998180    97Ap    56.660245  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72608080755265

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3047151584376024
    Two-Electron Energy =                 228.5786343508849541
    Total Energy =                       -296.7260808075526484


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.789974571600     5.747064586095     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28592  B =      0.00357  C =      0.00353 [cm^-1]
  Rotational constants: A =   8571.64610  B =    107.05208  C =    105.80476 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4624791025E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73060273139811   -2.96731e+02   1.23250e-03 
   @DF-RHF iter   1:  -296.74246694547327   -1.18642e-02   1.61848e-04 
   @DF-RHF iter   2:  -296.74351641658086   -1.04947e-03   4.95961e-05 DIIS
   @DF-RHF iter   3:  -296.74365654767342   -1.40131e-04   1.00200e-05 DIIS
   @DF-RHF iter   4:  -296.74365972637122   -3.17870e-06   3.77066e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74366013870417   -4.12333e-07   1.81322e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74366013870434   -1.70530e-13   1.67564e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464827     1App   -5.313011     2Ap    -5.313011  
       3Ap    -5.313011     4Ap    -2.006911     2App   -2.006909  
       5Ap    -2.006909     3App   -2.006907     6Ap    -2.006907  
       7Ap    -0.607849     4App   -0.126235     8Ap    -0.126226  
       9Ap    -0.126195  

    Virtual:                                                              

      10Ap     0.107081    11Ap     0.152367    12Ap     0.160888  
       5App    0.183027    13Ap     0.184788    14Ap     0.188665  
       6App    0.197770    15Ap     0.213645    16Ap     0.218402  
      17Ap     0.222573    18Ap     0.237997     7App    0.255905  
       8App    0.277022    19Ap     0.279340    20Ap     0.287092  
      21Ap     0.298638    22Ap     0.304801    23Ap     0.319649  
       9App    0.322523    24Ap     0.328937    10App    0.329142  
      25Ap     0.343883    11App    0.348078    26Ap     0.350639  
      27Ap     0.358704    12App    0.372175    13App    0.379158  
      28Ap     0.379825    29Ap     0.390139    30Ap     0.409094  
      31Ap     0.410130    14App    0.417184    32Ap     0.419895  
      33Ap     0.442573    34Ap     0.445828    35Ap     0.448048  
      15App    0.449143    16App    0.459096    36Ap     0.466599  
      17App    0.474486    37Ap     0.496273    38Ap     0.501050  
      18App    0.501576    39Ap     0.521658    40Ap     0.527613  
      19App    0.533409    41Ap     0.538673    20App    0.542374  
      42Ap     0.550078    21App    0.563381    43Ap     0.564253  
      44Ap     0.572581    45Ap     0.579000    46Ap     0.593631  
      22App    0.603136    47Ap     0.614522    48Ap     0.626343  
      23App    0.632078    49Ap     0.632504    50Ap     0.643141  
      51Ap     0.655672    24App    0.676803    52Ap     0.681154  
      53Ap     0.690987    25App    0.709579    54Ap     0.710702  
      55Ap     0.713186    26App    0.718621    56Ap     0.727861  
      27App    0.729554    28App    0.731946    57Ap     0.740995  
      58Ap     0.751421    29App    0.759925    59Ap     0.771923  
      30App    0.780916    60Ap     0.785516    61Ap     0.791467  
      31App    0.800106    62Ap     0.808322    63Ap     0.814156  
      64Ap     0.845350    65Ap     0.859646    32App    0.863475  
      66Ap     0.880924    67Ap     0.891553    68Ap     0.896883  
      33App    0.908659    34App    0.920693    69Ap     0.928940  
      70Ap     0.962512    71Ap     0.974302    35App    0.999168  
      72Ap     1.009576    73Ap     1.021471    74Ap     1.053524  
      75Ap     1.073675    76Ap     1.095765    77Ap     1.104242  
      36App    1.121344    78Ap     1.125443    79Ap     1.201154  
      80Ap     1.226044    81Ap     1.301788    37App    1.322102  
      82Ap     1.344852    38App    1.374106    83Ap     1.378233  
      39App    1.387065    84Ap     1.387102    40App    1.387558  
      85Ap     1.391110    41App    1.396987    86Ap     1.404752  
      42App    1.414860    87Ap     1.424392    88Ap     1.444374  
      89Ap     1.446245    43App    1.446658    90Ap     1.470748  
      44App    1.489058    91Ap     1.495545    45App    1.497685  
      92Ap     1.513072    93Ap     1.522886    46App    1.524244  
      94Ap     1.542923    95Ap     1.571930    96Ap     1.586635  
      47App    1.588273    97Ap     1.596481    48App    1.611536  
      98Ap     1.617303    99Ap     1.648080    49App    1.651449  
     100Ap     1.654097    50App    1.675533   101Ap     1.685484  
      51App    1.700470   102Ap     1.700749   103Ap     1.705561  
      52App    1.707911   104Ap     1.717348   105Ap     1.727848  
      53App    1.741839   106Ap     1.743430   107Ap     1.774536  
     108Ap     1.797750    54App    1.798681   109Ap     1.814389  
     110Ap     1.847129   111Ap     1.852636   112Ap     1.861987  
      55App    1.895717   113Ap     1.900087   114Ap     1.930759  
      56App    1.934975   115Ap     1.954021    57App    2.017371  
     116Ap     2.029052    58App    2.029699   117Ap     2.036911  
      59App    2.040263   118Ap     2.057826   119Ap     2.062810  
     120Ap     2.113665   121Ap     2.136518    60App    2.154967  
     122Ap     2.169873   123Ap     2.225027    61App    2.236545  
     124Ap     2.242235    62App    2.266541   125Ap     2.376253  
     126Ap     2.397375    63App    2.459370   127Ap     2.468117  
      64App    2.479573   128Ap     2.497255   129Ap     2.558174  
     130Ap     2.582154   131Ap     2.604496    65App    2.679703  
     132Ap     2.694170    66App    2.753102   133Ap     2.791965  
     134Ap     2.858957   135Ap     2.942612   136Ap     2.980945  
     137Ap     3.136303   138Ap     3.189968   139Ap     3.192781  
     140Ap     3.310458   141Ap     3.353437   142Ap     3.554226  
     143Ap     3.602132    67App    3.698437   144Ap     3.736904  
      68App    3.749101   145Ap     3.749141    69App    3.749308  
     146Ap     3.751874    70App    3.753421   147Ap     3.764370  
      71App    3.777586   148Ap     3.798852    72App    3.831182  
     149Ap     3.902729    73App    3.908196    74App    3.942408  
      75App    3.954545   150Ap     3.965824    76App    3.986936  
      77App    3.994277   151Ap     4.033885    78App    4.093499  
      79App    4.096858   152Ap     4.111165   153Ap     4.121136  
     154Ap     4.144157   155Ap     4.208143    80App    4.250408  
     156Ap     4.254769   157Ap     4.269254   158Ap     4.294157  
     159Ap     4.317033    81App    4.326813    82App    4.397957  
     160Ap     4.413871    83App    4.433218   161Ap     4.457661  
      84App    4.470321   162Ap     4.479002   163Ap     4.529301  
      85App    4.562907   164Ap     4.566241   165Ap     4.617589  
      86App    4.661418    87App    4.670567   166Ap     4.670715  
     167Ap     4.690045    88App    4.703940   168Ap     4.710457  
      89App    4.735968   169Ap     4.753673    90App    4.769559  
      91App    4.783370   170Ap     4.787006   171Ap     4.807346  
     172Ap     4.823038    92App    4.863481   173Ap     4.866027  
     174Ap     4.878971    93App    4.885868    94App    4.903517  
     175Ap     4.917369    95App    4.924244    96App    4.930411  
     176Ap     4.945424    97App    4.955662   177Ap     4.958990  
     178Ap     4.965326    98App    4.977270   179Ap     4.984404  
      99App    4.995053   180Ap     5.017142   181Ap     5.054676  
     182Ap     5.064563   100App    5.086986   183Ap     5.102041  
     184Ap     5.118215   101App    5.140552   185Ap     5.154835  
     102App    5.197510   186Ap     5.220086   187Ap     5.264260  
     188Ap     5.273759   103App    5.298049   189Ap     5.318293  
     190Ap     5.343177   191Ap     5.384022   192Ap     5.453570  
     193Ap     5.488779   104App    5.505519   194Ap     5.517843  
     195Ap     5.572504   196Ap     5.605610   197Ap     5.641969  
     198Ap     5.705000   199Ap     5.806965   200Ap     5.864862  
     201Ap     5.893755   202Ap     5.935761   203Ap     5.972540  
     105App    5.991137   106App    6.109718   204Ap     6.110501  
     205Ap     6.223553   206Ap     6.240985   107App    6.261567  
     108App    6.342545   207Ap     6.377183   109App    6.415189  
     110App    6.481439   111App    6.513815   208Ap     6.518120  
     112App    6.551825   209Ap     6.592543   113App    6.644195  
     210Ap     6.647904   114App    6.792818   211Ap     6.801177  
     212Ap     6.813647   115App    6.830432   213Ap     6.960452  
     214Ap     7.007251   116App    7.083823   215Ap     7.135055  
     216Ap     7.162053   117App    7.246163   118App    7.337917  
     217Ap     7.352961   119App    7.361930   120App    7.408461  
     121App    7.460169   122App    7.465594   218Ap     7.482906  
     123App    7.557752   124App    7.605941   219Ap     7.633184  
     220Ap     7.715535   125App    7.768444   221Ap     7.874857  
     126App    7.916545   222Ap     7.944898   223Ap     7.981180  
     224Ap     8.083873   225Ap     8.135790   226Ap     8.209373  
     227Ap     8.357093   228Ap     8.412182   229Ap     8.727213  
     230Ap     8.781165   231Ap     8.865220   232Ap     8.903780  
     233Ap     8.972112   234Ap     9.482367   235Ap     9.503961  
     236Ap     9.558474   237Ap     9.607826   238Ap     9.843519  
     239Ap     9.872686   240Ap    11.498450   241Ap    11.705271  
     242Ap    14.981968   243Ap    15.024377   244Ap    15.391437  
     127App   35.498438   245Ap    35.503009   246Ap    35.548618  
     247Ap    43.754899   248Ap    67.405650   249Ap    67.578478  
     250Ap    94.735850   251Ap    94.805124   252Ap    95.281434  
     253Ap   118.953663  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74366013870434

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6375031918190643
    Two-Electron Energy =                 227.8938430531147219
    Total Energy =                       -296.7436601387043424



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -84.5640      Y:   271.5095      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    87.9473      Y:  -282.3718      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.3833      Y:   -10.8623      Z:     0.0000     Total:    11.3770

  Dipole Moment: [D]
     X:     8.5995      Y:   -27.6093      Z:     0.0000     Total:    28.9175


*** tstop() called on g1 at Wed Mar 13 13:09:23 2019
Module time:
	user time   =      86.45 seconds =       1.44 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =         43 seconds =       0.72 minutes
Total time:
	user time   =    5498.80 seconds =      91.65 minutes
	system time =      59.27 seconds =       0.99 minutes
	total time  =       1948 seconds =      32.47 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:09:23 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436601387043424 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2117714363480679 [Eh]
	 Opposite-Spin Energy      =      -0.3805499243509293 [Eh]
	 Correlation Energy        =      -0.5923213606989972 [Eh]
	 Total Energy              =    -297.3359814994033172 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705904787826893 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4566599092211152 [Eh]
	 SCS Correlation Energy    =      -0.5272503880038044 [Eh]
	 SCS Total Energy          =    -297.2709105267081213 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:09:26 2019
Module time:
	user time   =       9.91 seconds =       0.17 minutes
	system time =       0.31 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    5508.71 seconds =      91.81 minutes
	system time =      59.58 seconds =       0.99 minutes
	total time  =       1951 seconds =      32.52 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33598149940332)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:09:26 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.789974571600     5.747064586095     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28592  B =      0.00357  C =      0.00353 [cm^-1]
  Rotational constants: A =   8571.64610  B =    107.05208  C =    105.80476 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7787077015E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09126945760704   -2.41091e+02   8.26427e-02 
   @DF-RHF iter   1:  -243.22960810235389   -2.13834e+00   1.04186e-02 
   @DF-RHF iter   2:  -243.36108084172258   -1.31473e-01   4.24450e-03 DIIS
   @DF-RHF iter   3:  -243.38497899195457   -2.38982e-02   1.01175e-03 DIIS
   @DF-RHF iter   4:  -243.38724712680846   -2.26813e-03   2.55723e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38742361339678   -1.76487e-04   8.24185e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38742361524260   -1.84582e-09   4.53466e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793844     2Ap   -15.792116     3Ap   -15.791981  
       4Ap   -11.601079     5Ap   -11.447495     6Ap    -1.525459  
       7Ap    -1.389837     8Ap    -1.375723     9Ap    -1.136075  
      10Ap    -1.037859    11Ap    -0.979942    12Ap    -0.940649  
      13Ap    -0.865168    14Ap    -0.861585     1App   -0.827969  
      15Ap    -0.801283     2App   -0.746793    16Ap    -0.727887  
       3App   -0.623846     4App   -0.594411  

    Virtual:                                                              

      17Ap    -0.023016     5App    0.006778    18Ap     0.013053  
      19Ap     0.022874    20Ap     0.053047    21Ap     0.066426  
      22Ap     0.094122    23Ap     0.114104     6App    0.116608  
      24Ap     0.120228     7App    0.161454    25Ap     0.164763  
      26Ap     0.172592    27Ap     0.209217    28Ap     0.223967  
      29Ap     0.316220    30Ap     0.326133    31Ap     0.368858  
       8App    0.470429    32Ap     0.496682    33Ap     0.520045  
       9App    0.533822    34Ap     0.545221    35Ap     0.564797  
      36Ap     0.576311    37Ap     0.696981    38Ap     0.701874  
      10App    0.723509    39Ap     0.726229    40Ap     0.742707  
      41Ap     0.775465    42Ap     0.787584    11App    0.817743  
      12App    0.839290    43Ap     0.849159    44Ap     0.884566  
      45Ap     0.912672    13App    0.927057    46Ap     0.934067  
      47Ap     0.943573    14App    0.976294    48Ap     0.977327  
      15App    0.978960    49Ap     0.979052    50Ap     0.999475  
      16App    1.080157    51Ap     1.084337    52Ap     1.092609  
      53Ap     1.118038    54Ap     1.146228    55Ap     1.195082  
      17App    1.219660    18App    1.288388    56Ap     1.298246  
      19App    1.300217    20App    1.378077    21App    1.397819  
      57Ap     1.404439    58Ap     1.434969    59Ap     1.514978  
      22App    1.618361    23App    1.666597    60Ap     1.744230  
      61Ap     1.786850    24App    1.849555    62Ap     1.882396  
      25App    1.891279    63Ap     1.927895    26App    1.939906  
      64Ap     1.953494    65Ap     1.976077    66Ap     2.001828  
      67Ap     2.012897    27App    2.066015    68Ap     2.093554  
      69Ap     2.106279    70Ap     2.164675    71Ap     2.270338  
      72Ap     2.330433    73Ap     2.420849    28App    2.423636  
      74Ap     2.431470    75Ap     2.501792    76Ap     2.561563  
      29App    2.595261    77Ap     2.634648    30App    2.652809  
      31App    2.686292    32App    2.778286    78Ap     2.801497  
      33App    2.927556    34App    2.972891    79Ap     3.067880  
      35App    3.115649    80Ap     3.138301    81Ap     3.164656  
      82Ap     3.182352    83Ap     3.259828    84Ap     3.345610  
      85Ap     3.386108    86Ap     3.419739    87Ap     3.809916  
      88Ap     3.872841    36App    7.728521    89Ap     7.730892  
      90Ap     7.760744    91Ap     9.160805    37App   10.159868  
      92Ap    10.160064    38App   10.160389    93Ap    10.160400  
      94Ap    10.167333    39App   53.942913    95Ap    53.952557  
      96Ap    54.078487    97Ap   128.362254  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38742361524260

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9389130999702502
    Two-Electron Energy =                 266.1084576004002997
    Total Energy =                       -243.3874236152425965


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.789974571600     5.747064586095     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28592  B =      0.00357  C =      0.00353 [cm^-1]
  Rotational constants: A =   8571.64610  B =    107.05208  C =    105.80476 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4624791025E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52197057215614   -2.43522e+02   1.33695e-02 
   @DF-RHF iter   1:  -243.66289898123671   -1.40928e-01   4.22666e-04 
   @DF-RHF iter   2:  -243.66383540945969   -9.36428e-04   7.49018e-05 DIIS
   @DF-RHF iter   3:  -243.66389914973010   -6.37403e-05   2.75985e-05 DIIS
   @DF-RHF iter   4:  -243.66390862659040   -9.47686e-06   7.09428e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66390964995946   -1.02337e-06   1.55143e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66390964995975   -2.84217e-13   6.36369e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789516     2Ap   -15.789432     3Ap   -15.787259  
       4Ap   -11.595723     5Ap   -11.440114     6Ap    -1.535206  
       7Ap    -1.400469     8Ap    -1.387147     9Ap    -1.142974  
      10Ap    -1.041996    11Ap    -0.976964    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826240  
      15Ap    -0.797594     2App   -0.745550    16Ap    -0.727187  
       3App   -0.622279     4App   -0.592862  

    Virtual:                                                              

      17Ap    -0.084814    18Ap    -0.056455    19Ap    -0.055074  
       5App   -0.038537    20Ap    -0.035465    21Ap    -0.025064  
      22Ap    -0.012947     6App   -0.011169    23Ap    -0.009080  
      24Ap     0.002190     7App    0.017488    25Ap     0.035024  
      26Ap     0.042268     8App    0.046418    27Ap     0.047943  
      28Ap     0.058217     9App    0.060656    10App    0.076279  
      29Ap     0.079923    30Ap     0.093279    11App    0.095398  
      31Ap     0.100723    32Ap     0.111097    12App    0.118557  
      33Ap     0.122430    13App    0.126821    34Ap     0.134177  
      35Ap     0.138654    36Ap     0.146658    14App    0.150760  
      37Ap     0.152000    15App    0.152284    38Ap     0.168816  
      39Ap     0.173731    40Ap     0.182276    16App    0.182289  
      41Ap     0.186556    17App    0.197427    42Ap     0.200068  
      43Ap     0.202050    44Ap     0.225638    45Ap     0.228528  
      18App    0.235163    46Ap     0.246908    19App    0.255164  
      47Ap     0.259029    48Ap     0.268143    20App    0.274874  
      49Ap     0.274968    50Ap     0.279884    51Ap     0.305022  
      21App    0.307635    52Ap     0.317964    53Ap     0.324248  
      22App    0.336117    54Ap     0.341858    23App    0.343713  
      55Ap     0.357209    56Ap     0.361458    57Ap     0.372024  
      58Ap     0.380853    24App    0.382618    59Ap     0.392785  
      60Ap     0.406559    25App    0.408219    61Ap     0.418569  
      62Ap     0.424789    63Ap     0.434358    26App    0.443312  
      64Ap     0.444008    65Ap     0.447831    66Ap     0.465895  
      27App    0.478662    67Ap     0.482737    68Ap     0.513846  
      28App    0.514882    69Ap     0.531296    29App    0.544855  
      70Ap     0.555165    30App    0.566419    71Ap     0.576061  
      31App    0.589027    72Ap     0.590301    32App    0.610191  
      33App    0.614296    73Ap     0.617219    74Ap     0.620241  
      34App    0.621866    75Ap     0.632788    76Ap     0.634192  
      77Ap     0.654720    35App    0.655963    78Ap     0.681832  
      79Ap     0.693977    80Ap     0.709311    81Ap     0.722516  
      82Ap     0.741281    36App    0.742367    37App    0.758350  
      83Ap     0.763524    84Ap     0.777873    85Ap     0.783191  
      38App    0.786876    86Ap     0.805527    87Ap     0.826150  
      88Ap     0.866916    89Ap     0.891681    90Ap     0.908746  
      39App    0.928126    91Ap     0.939280    92Ap     0.952251  
      40App    0.961229    93Ap     0.971552    94Ap     0.978664  
      41App    0.980776    95Ap     1.005587    96Ap     1.027072  
      97Ap     1.041872    42App    1.054996    98Ap     1.063940  
      43App    1.065578    44App    1.089009    99Ap     1.107048  
      45App    1.110650   100Ap     1.132809   101Ap     1.163540  
      46App    1.166808   102Ap     1.174161   103Ap     1.207227  
      47App    1.207231    48App    1.239531   104Ap     1.251907  
     105Ap     1.285448    49App    1.289196   106Ap     1.302151  
     107Ap     1.334260    50App    1.367933   108Ap     1.373530  
     109Ap     1.380403   110Ap     1.404150   111Ap     1.447276  
     112Ap     1.462694   113Ap     1.501470   114Ap     1.513243  
      51App    1.515798    52App    1.548803   115Ap     1.568833  
     116Ap     1.598281   117Ap     1.620154   118Ap     1.634017  
      53App    1.640168   119Ap     1.666128    54App    1.678212  
      55App    1.715175   120Ap     1.736159   121Ap     1.839051  
      56App    1.850023    57App    1.860095   122Ap     1.865137  
      58App    1.870678    59App    1.872201   123Ap     1.872228  
     124Ap     1.875458    60App    1.879415    61App    1.901325  
     125Ap     1.902704   126Ap     1.917860   127Ap     1.929465  
     128Ap     1.945416   129Ap     1.959549    62App    1.978416  
     130Ap     1.990972   131Ap     1.995749   132Ap     2.005665  
     133Ap     2.043637   134Ap     2.101144    63App    2.174435  
      64App    2.206471   135Ap     2.207532    65App    2.211644  
     136Ap     2.222571   137Ap     2.247471   138Ap     2.275011  
     139Ap     2.310285   140Ap     2.384118   141Ap     2.412658  
     142Ap     2.451316   143Ap     2.529503    66App    2.549468  
      67App    2.602284   144Ap     2.625184    68App    2.688965  
     145Ap     2.773025   146Ap     2.803739   147Ap     2.837966  
     148Ap     2.880849    69App    2.883869   149Ap     2.901070  
     150Ap     2.926548   151Ap     2.970931    70App    2.992019  
      71App    3.001843   152Ap     3.028245   153Ap     3.046032  
      72App    3.066785   154Ap     3.072294    73App    3.138225  
     155Ap     3.157089    74App    3.157928    75App    3.186289  
     156Ap     3.208936   157Ap     3.240966   158Ap     3.263832  
      76App    3.284110   159Ap     3.286474    77App    3.295010  
      78App    3.300701    79App    3.325543   160Ap     3.330667  
     161Ap     3.340622    80App    3.351431   162Ap     3.362209  
     163Ap     3.415899   164Ap     3.426719   165Ap     3.464073  
      81App    3.486797    82App    3.521946   166Ap     3.547304  
     167Ap     3.565516   168Ap     3.585660    83App    3.589530  
      84App    3.629089   169Ap     3.638482    85App    3.657639  
     170Ap     3.665352   171Ap     3.692210    86App    3.735270  
     172Ap     3.740584   173Ap     3.801786    87App    3.822439  
     174Ap     3.875961    88App    3.901457   175Ap     3.930925  
      89App    3.932819   176Ap     3.949400    90App    4.017854  
     177Ap     4.035572    91App    4.042569   178Ap     4.048262  
     179Ap     4.092063   180Ap     4.117743    92App    4.124495  
     181Ap     4.153334    93App    4.179330   182Ap     4.206057  
      94App    4.206315    95App    4.215736   183Ap     4.224016  
      96App    4.240565   184Ap     4.242567   185Ap     4.274457  
      97App    4.289007   186Ap     4.307787    98App    4.346538  
     187Ap     4.360754    99App    4.387957   188Ap     4.429224  
     189Ap     4.431060   100App    4.454060   190Ap     4.464562  
     191Ap     4.504315   192Ap     4.530707   193Ap     4.562535  
     194Ap     4.578546   195Ap     4.606179   196Ap     4.630366  
     101App    4.671133   197Ap     4.713455   198Ap     4.823449  
     199Ap     4.868391   200Ap     4.917467   201Ap     4.943257  
     202Ap     4.945394   102App    4.967167   103App    4.982875  
     203Ap     4.991379   104App    5.014397   204Ap     5.027064  
     105App    5.039719   106App    5.078318   205Ap     5.108618  
     107App    5.144061   108App    5.201988   206Ap     5.242523  
     109App    5.270950   207Ap     5.273519   208Ap     5.338339  
     209Ap     5.384865   110App    5.394362   111App    5.398959  
     210Ap     5.456336   211Ap     5.495775   112App    5.515962  
     212Ap     5.555226   213Ap     5.567311   113App    5.571217  
     114App    5.610318   214Ap     5.633646   215Ap     5.672055  
     115App    5.744071   216Ap     5.774064   116App    5.795341  
     217Ap     5.819607   117App    5.851068   118App    5.866809  
     218Ap     5.884153   219Ap     5.939709   220Ap     5.989749  
     119App    6.012924   221Ap     6.032939   120App    6.085129  
     222Ap     6.106875   223Ap     6.150739   224Ap     6.169556  
     225Ap     6.318966   226Ap     6.442169   227Ap     6.600932  
     228Ap     6.734549   229Ap     6.814612   230Ap     6.970074  
     231Ap     7.052286   232Ap     7.128321   233Ap     7.171037  
     234Ap     7.318530   121App   10.036523   235Ap    10.041800  
     236Ap    10.090367   122App   10.093910   123App   10.094279  
     237Ap    10.094290   124App   10.096485   238Ap    10.099435  
     239Ap    10.105994   240Ap    10.120564   125App   12.572409  
     241Ap    12.573375   126App   12.578888   242Ap    12.592156  
     243Ap    12.634010   244Ap    16.931165   245Ap    24.414575  
     246Ap    24.734291   247Ap    34.013592   248Ap    34.083844  
     249Ap    34.535960   127App   84.027799   250Ap    84.033198  
     251Ap    84.086732   252Ap    88.112404   253Ap   288.913341  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390964995975

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988106460832569
    Two-Electron Energy =                 266.3918691117961544
    Total Energy =                       -243.6639096499597485



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5627      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5627      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4303      Z:     0.0000     Total:     1.4305


*** tstop() called on g1 at Wed Mar 13 13:10:12 2019
Module time:
	user time   =      88.38 seconds =       1.47 minutes
	system time =       0.74 seconds =       0.01 minutes
	total time  =         46 seconds =       0.77 minutes
Total time:
	user time   =    5597.10 seconds =      93.29 minutes
	system time =      60.32 seconds =       1.01 minutes
	total time  =       1997 seconds =      33.28 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:10:12 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639096499597485 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392800583830208 [Eh]
	 Opposite-Spin Energy      =      -0.8067327814336719 [Eh]
	 Correlation Energy        =      -1.0460128398166926 [Eh]
	 Total Energy              =    -244.7099224897764316 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797600194610069 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680793377204062 [Eh]
	 SCS Correlation Energy    =      -1.0478393571814131 [Eh]
	 SCS Total Energy          =    -244.7117490071411510 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:10:20 2019
Module time:
	user time   =      10.91 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          8 seconds =       0.13 minutes
Total time:
	user time   =    5608.01 seconds =      93.47 minutes
	system time =      60.67 seconds =       1.01 minutes
	total time  =       2005 seconds =      33.42 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70992248977643)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:10:20 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.789974571600     5.747064586095     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28592  B =      0.00357  C =      0.00353 [cm^-1]
  Rotational constants: A =   8571.64610  B =    107.05208  C =    105.80476 [MHz]
  Nuclear repulsion =  285.359481600777769

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7787077015E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.37666400670167   -2.88377e+02   2.49412e-01 
   @DF-RHF iter   1:  -423.99576858861332   -1.35619e+02   2.49685e-01 
   @DF-RHF iter   2:  -412.19235879167462    1.18034e+01   2.08844e-01 DIIS
   @DF-RHF iter   3:  -495.35464485967913   -8.31623e+01   1.38493e-01 DIIS
   @DF-RHF iter   4:  -467.03342798875491    2.83212e+01   9.70461e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   5:  -513.37673860127825   -4.63433e+01   9.07614e-02 DIIS
   @DF-RHF iter   6:  -521.01725705799993   -7.64052e+00   6.25308e-02 DIIS
   @DF-RHF iter   7:  -539.77539758357204   -1.87581e+01   1.68884e-02 DIIS
   @DF-RHF iter   8:  -540.17688222871618   -4.01485e-01   5.67153e-03 DIIS
   @DF-RHF iter   9:  -540.21524686208704   -3.83646e-02   1.39716e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.21911405055994   -3.86719e-03   1.72324e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.21911453797873   -4.87419e-07   1.97086e-09 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -540.21911453797873    0.00000e+00   1.94662e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.701005     2Ap   -15.690280     3Ap   -15.679330  
       4Ap   -11.499614     5Ap   -11.370256     6Ap    -7.545562  
       7Ap    -5.394808     8Ap    -5.393530     1App   -5.393389  
       9Ap    -2.088370    10Ap    -2.087971     2App   -2.087823  
       3App   -2.086502    11Ap    -2.086498    12Ap    -1.425270  
      13Ap    -1.292979    14Ap    -1.268747    15Ap    -1.049901  
      16Ap    -0.939853    17Ap    -0.878946    18Ap    -0.835043  
      19Ap    -0.763509    20Ap    -0.753966     4App   -0.736972  
      21Ap    -0.712041    22Ap    -0.691078     5App   -0.656335  
      23Ap    -0.650080     6App   -0.517399     7App   -0.500544  
      24Ap    -0.214637    25Ap    -0.210862     8App   -0.210346  

    Virtual:                                                              

      26Ap     0.081517     9App    0.105923    27Ap     0.107584  
      28Ap     0.137262    29Ap     0.162308    30Ap     0.186236  
      10App    0.191942    31Ap     0.196233    32Ap     0.224224  
      33Ap     0.274114    34Ap     0.319580    35Ap     0.413160  
      36Ap     0.424547    37Ap     0.466740    11App    0.550168  
      38Ap     0.571276    39Ap     0.587896    40Ap     0.613429  
      12App    0.629242    41Ap     0.643059    42Ap     0.664569  
      43Ap     0.690695    44Ap     0.717654    13App    0.718709  
      45Ap     0.736860    46Ap     0.772564    47Ap     0.778128  
      48Ap     0.781316    14App    0.782461    49Ap     0.784563  
      15App    0.784621    50Ap     0.786401    16App    0.800292  
      51Ap     0.821632    52Ap     0.829816    53Ap     0.879254  
      54Ap     0.911648    17App    0.921880    18App    0.943694  
      55Ap     0.983848    56Ap     1.013401    19App    1.019393  
      57Ap     1.045403    58Ap     1.066610    59Ap     1.202244  
      60Ap     1.220123    61Ap     1.293843    20App    1.301215  
      21App    1.393211    62Ap     1.397795    22App    1.415073  
      23App    1.481633    24App    1.499114    63Ap     1.499439  
      64Ap     1.537495    65Ap     1.598598    25App    1.693390  
      26App    1.751831    66Ap     1.846872    67Ap     1.897886  
      27App    1.937784    68Ap     1.966338    28App    1.986992  
      69Ap     2.025363    70Ap     2.048623    29App    2.049966  
      71Ap     2.067671    72Ap     2.106605    73Ap     2.111674  
      30App    2.150169    74Ap     2.184814    75Ap     2.207867  
      76Ap     2.256913    77Ap     2.369254    78Ap     2.414782  
      31App    2.503623    79Ap     2.532297    80Ap     2.537671  
      81Ap     2.592831    82Ap     2.654646    32App    2.695826  
      83Ap     2.735484    33App    2.760436    34App    2.791365  
      35App    2.869692    84Ap     2.882631    36App    3.023041  
      37App    3.075188    85Ap     3.152194    38App    3.197972  
      86Ap     3.222131    87Ap     3.261878    88Ap     3.290532  
      89Ap     3.361741    90Ap     3.458343    91Ap     3.492329  
      92Ap     3.515486    93Ap     3.912067    94Ap     3.977375  
      39App   19.318145    95Ap    19.323659    96Ap    19.395061  
      97Ap    56.550661  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.21911453797873

   => Energetics <=

    Nuclear Repulsion Energy =            285.3594816007777695
    One-Electron Energy =               -1414.3303019424970444
    Two-Electron Energy =                 588.7517058037404922
    Total Energy =                       -540.2191145379787258


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.789974571600     5.747064586095     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28592  B =      0.00357  C =      0.00353 [cm^-1]
  Rotational constants: A =   8571.64610  B =    107.05208  C =    105.80476 [MHz]
  Nuclear repulsion =  285.359481600777769

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4624791025E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.35814061324390   -5.40358e+02   1.34270e-02 
   @DF-RHF iter   1:  -540.51062372461172   -1.52483e-01   4.51919e-04 
   @DF-RHF iter   2:  -540.51241123194984   -1.78751e-03   9.08324e-05 DIIS
   @DF-RHF iter   3:  -540.51256783280166   -1.56601e-04   3.66499e-05 DIIS
   @DF-RHF iter   4:  -540.51258859216000   -2.07594e-05   1.00723e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51259207475721   -3.48260e-06   1.19696e-08 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -540.51259207476039   -3.18323e-12   1.33628e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.697018     2Ap   -15.685297     3Ap   -15.674460  
       4Ap   -11.493585     5Ap   -11.361190     6Ap    -7.570917  
       7Ap    -5.419586     8Ap    -5.418878     1App   -5.418788  
       9Ap    -2.113550    10Ap    -2.113309     2App   -2.113207  
       3App   -2.112409    11Ap    -2.112407    12Ap    -1.434194  
      13Ap    -1.302910    14Ap    -1.279503    15Ap    -1.055710  
      16Ap    -0.943136    17Ap    -0.875260    18Ap    -0.831941  
      19Ap    -0.759881    20Ap    -0.750856     4App   -0.734296  
      21Ap    -0.713456    22Ap    -0.706711     5App   -0.653626  
      23Ap    -0.647573     6App   -0.515492     7App   -0.497812  
      24Ap    -0.234373    25Ap    -0.230577     8App   -0.230103  

    Virtual:                                                              

      26Ap     0.005750    27Ap     0.028804    28Ap     0.048041  
      29Ap     0.072394    30Ap     0.076642     9App    0.079690  
      10App    0.091679    31Ap     0.101742    11App    0.104946  
      32Ap     0.109813    33Ap     0.121416    12App    0.127920  
      34Ap     0.140989    35Ap     0.146735    36Ap     0.155795  
      13App    0.160708    37Ap     0.170398    14App    0.185795  
      38Ap     0.189497    15App    0.202572    39Ap     0.205271  
      40Ap     0.205517    41Ap     0.216943    16App    0.233086  
      42Ap     0.238802    43Ap     0.245870    44Ap     0.250789  
      17App    0.254240    45Ap     0.255538    18App    0.258410  
      46Ap     0.273304    47Ap     0.276570    19App    0.277004  
      48Ap     0.293052    49Ap     0.296808    20App    0.303545  
      50Ap     0.315005    51Ap     0.319730    21App    0.330019  
      52Ap     0.330872    22App    0.333224    53Ap     0.342428  
      54Ap     0.355564    55Ap     0.360697    23App    0.365216  
      56Ap     0.365962    24App    0.388777    57Ap     0.397184  
      58Ap     0.404717    59Ap     0.408683    60Ap     0.415751  
      25App    0.417818    26App    0.425302    61Ap     0.434829  
      62Ap     0.438989    27App    0.455361    63Ap     0.458589  
      64Ap     0.472125    65Ap     0.481397    28App    0.482678  
      66Ap     0.488549    67Ap     0.498242    68Ap     0.508294  
      29App    0.513251    69Ap     0.516085    70Ap     0.518937  
      30App    0.532491    71Ap     0.536318    72Ap     0.553572  
      73Ap     0.553949    74Ap     0.573354    31App    0.577125  
      75Ap     0.603422    76Ap     0.611018    32App    0.612127  
      33App    0.617502    77Ap     0.618957    34App    0.628234  
      78Ap     0.628687    79Ap     0.641615    35App    0.648280  
      80Ap     0.658168    36App    0.670017    81Ap     0.676309  
      82Ap     0.705348    83Ap     0.708553    37App    0.713042  
      84Ap     0.733928    38App    0.740287    85Ap     0.774648  
      86Ap     0.798970    87Ap     0.810798    39App    0.825486  
      88Ap     0.831052    89Ap     0.850685    40App    0.859357  
      90Ap     0.867973    91Ap     0.875388    41App    0.876649  
      92Ap     0.885506    93Ap     0.921289    94Ap     0.931048  
      95Ap     0.968181    96Ap     0.989793    97Ap     1.004632  
      42App    1.017953    98Ap     1.038610    99Ap     1.050885  
      43App    1.056098   100Ap     1.073869    44App    1.082116  
     101Ap     1.100359   102Ap     1.106001   103Ap     1.132853  
     104Ap     1.145645    45App    1.149493   105Ap     1.162006  
      46App    1.163910    47App    1.177904    48App    1.198463  
     106Ap     1.225549   107Ap     1.238544   108Ap     1.265254  
      49App    1.266391    50App    1.281474    51App    1.283144  
     109Ap     1.283182   110Ap     1.286273    52App    1.287979  
     111Ap     1.292175   112Ap     1.308636    53App    1.310929  
     113Ap     1.321057    54App    1.334171   114Ap     1.360584  
      55App    1.378362   115Ap     1.394698   116Ap     1.398511  
     117Ap     1.441823    56App    1.460312   118Ap     1.467228  
     119Ap     1.485073   120Ap     1.504721   121Ap     1.546237  
     122Ap     1.578096    57App    1.595044   123Ap     1.602527  
     124Ap     1.604760   125Ap     1.613631    58App    1.625374  
      59App    1.649025   126Ap     1.658721   127Ap     1.682571  
     128Ap     1.705759   129Ap     1.717943   130Ap     1.720646  
      60App    1.726016   131Ap     1.765215    61App    1.777877  
      62App    1.804720   132Ap     1.816533    63App    1.925704  
     133Ap     1.927024    64App    1.931097   134Ap     1.935148  
      65App    1.953621   135Ap     1.964683    66App    1.991095  
     136Ap     1.998602   137Ap     2.022706   138Ap     2.040166  
      67App    2.075306   139Ap     2.087559   140Ap     2.091476  
     141Ap     2.108512   142Ap     2.139370   143Ap     2.208872  
      68App    2.259535   144Ap     2.338537   145Ap     2.410607  
     146Ap     2.481864   147Ap     2.513877   148Ap     2.550486  
     149Ap     2.621749    69App    2.657550    70App    2.706531  
     150Ap     2.713009    71App    2.779221   151Ap     2.878021  
     152Ap     2.898087   153Ap     2.946715    72App    2.965844  
     154Ap     2.979061   155Ap     2.999492   156Ap     3.010399  
     157Ap     3.062057    73App    3.071912    74App    3.100044  
     158Ap     3.125930   159Ap     3.142675    75App    3.164362  
     160Ap     3.175505    76App    3.222094    77App    3.244636  
     161Ap     3.256344    78App    3.283597   162Ap     3.299849  
     163Ap     3.341260   164Ap     3.359655    79App    3.378722  
     165Ap     3.384441    80App    3.396006    81App    3.405179  
     166Ap     3.425668    82App    3.430566   167Ap     3.445592  
      83App    3.456044   168Ap     3.462952   169Ap     3.508992  
     170Ap     3.521299   171Ap     3.558974    84App    3.565347  
      85App    3.624806    86App    3.643304    87App    3.644130  
     172Ap     3.644141   173Ap     3.646056   174Ap     3.647552  
      88App    3.647673   175Ap     3.657807   176Ap     3.665562  
     177Ap     3.685720    89App    3.691308   178Ap     3.696635  
      90App    3.720367   179Ap     3.735665    91App    3.741047  
     180Ap     3.759238   181Ap     3.787907    92App    3.823488  
     182Ap     3.836506   183Ap     3.895933    93App    3.920612  
     184Ap     3.962686    94App    4.007227   185Ap     4.024992  
      95App    4.039253   186Ap     4.041810    96App    4.109653  
     187Ap     4.136612   188Ap     4.144950    97App    4.152132  
     189Ap     4.189640    98App    4.220346   190Ap     4.253635  
      99App    4.266042   191Ap     4.302965   100App    4.309761  
     192Ap     4.309886   101App    4.323768   193Ap     4.335242  
     102App    4.352813   103App    4.382444   194Ap     4.385068  
     195Ap     4.416603   104App    4.443751   196Ap     4.464625  
     105App    4.479336   197Ap     4.523204   198Ap     4.529108  
     106App    4.535597   199Ap     4.556035   200Ap     4.606018  
     201Ap     4.632257   202Ap     4.658668   203Ap     4.673480  
     204Ap     4.701363   205Ap     4.720195   107App    4.752888  
     206Ap     4.818291   207Ap     4.876761   208Ap     4.916669  
     209Ap     4.964888   210Ap     5.006060   211Ap     5.041600  
     212Ap     5.053789   108App    5.074334   109App    5.087319  
     213Ap     5.091817   110App    5.109607   214Ap     5.128783  
     111App    5.134636   112App    5.187398   215Ap     5.209439  
     113App    5.240780   114App    5.291820   216Ap     5.338784  
     115App    5.356339   217Ap     5.371945   218Ap     5.440248  
     219Ap     5.474643   116App    5.493804   117App    5.496332  
     220Ap     5.546538   221Ap     5.590612   118App    5.611370  
     222Ap     5.649155   119App    5.650846   223Ap     5.667604  
     120App    5.703190   224Ap     5.721186   225Ap     5.766829  
     121App    5.848192   226Ap     5.870418   122App    5.898321  
     227Ap     5.918493   123App    5.938111   124App    5.968410  
     228Ap     5.974674   229Ap     6.047228   230Ap     6.088063  
     125App    6.119575   231Ap     6.135063   126App    6.186132  
     232Ap     6.201895   233Ap     6.247818   234Ap     6.277443  
     235Ap     6.422383   236Ap     6.539568   237Ap     6.702959  
     238Ap     6.837660   239Ap     6.920979   240Ap     7.076503  
     241Ap     7.158836   242Ap     7.233499   243Ap     7.279343  
     244Ap     7.422811   245Ap    24.516005   246Ap    24.813999  
     247Ap    34.118706   248Ap    34.184697   249Ap    34.639038  
     127App   35.392554   250Ap    35.397087   251Ap    35.442287  
     252Ap    43.648855   253Ap   118.847535  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51259207476039

   => Energetics <=

    Nuclear Repulsion Energy =            285.3594816007777695
    One-Electron Energy =               -1414.3401270789743194
    Two-Electron Energy =                 588.4680534034361017
    Total Energy =                       -540.5125920747603914



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -84.5640      Y:   271.5095      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    87.5957      Y:  -280.6738      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.0317      Y:    -9.1643      Z:     0.0000     Total:     9.6527

  Dipole Moment: [D]
     X:     7.7057      Y:   -23.2933      Z:     0.0000     Total:    24.5348


*** tstop() called on g1 at Wed Mar 13 13:11:13 2019
Module time:
	user time   =     103.35 seconds =       1.72 minutes
	system time =       1.05 seconds =       0.02 minutes
	total time  =         53 seconds =       0.88 minutes
Total time:
	user time   =    5711.37 seconds =      95.19 minutes
	system time =      61.72 seconds =       1.03 minutes
	total time  =       2058 seconds =      34.30 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:11:13 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5125920747603914 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4521144800403339 [Eh]
	 Opposite-Spin Energy      =      -1.1884905728576567 [Eh]
	 Correlation Energy        =      -1.6406050528979905 [Eh]
	 Total Energy              =    -542.1531971276583590 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1507048266801113 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4261886874291880 [Eh]
	 SCS Correlation Energy    =      -1.5768935141092992 [Eh]
	 SCS Total Energy          =    -542.0894855888697066 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:11:18 2019
Module time:
	user time   =      13.66 seconds =       0.23 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    5725.03 seconds =      95.42 minutes
	system time =      62.14 seconds =       1.04 minutes
	total time  =       2063 seconds =      34.38 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.15319712765836)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045903989180        0.000000000000        0.000000000000
        2     -542.153197127658      -67.327463680108      -67.327463680108

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.7   -67.327464
Molecule: Setting geometry variable R to 3.800000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:11:19 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.841309208671     5.832882737071     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28518  B =      0.00346  C =      0.00342 [cm^-1]
  Rotational constants: A =   8549.34769  B =    103.76355  C =    102.58806 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7789278879E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97057419581824   -3.09706e+01   2.41799e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -161.50039636610586   -1.30530e+02   2.71838e-01 
   @DF-RHF iter   2:  -290.16347987511392   -1.28663e+02   1.56130e-01 DIIS
   @DF-RHF iter   3:  -295.18929930722777   -5.02582e+00   3.26729e-02 DIIS
   @DF-RHF iter   4:  -296.67796705058709   -1.48867e+00   7.92030e-03 DIIS
   @DF-RHF iter   5:  -296.72326385542499   -4.52968e-02   1.51452e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72600541576310   -2.74156e-03   1.85780e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72600684374027   -1.42798e-06   2.03634e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72600684374208   -1.81899e-12   4.73591e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.435756     2Ap    -5.284272     3Ap    -5.284069  
       1App   -5.284043     4Ap    -1.977793     5Ap    -1.977735  
       2App   -1.977708     3App   -1.977493     6Ap    -1.977493  
       7Ap    -0.582700     4App   -0.104266     8Ap    -0.104224  
       9Ap    -0.103638  

    Virtual:                                                              

      10Ap     0.158920    11Ap     0.225417    12Ap     0.237085  
       5App    0.304063    13Ap     0.311130    14Ap     0.314402  
      15Ap     0.361278    16Ap     0.405546    17Ap     0.443927  
      18Ap     0.464046     6App    0.475923    19Ap     0.544977  
      20Ap     0.572120     7App    0.587091    21Ap     0.608712  
      22Ap     0.663932    23Ap     0.693286     8App    0.707737  
      24Ap     0.728242     9App    0.772118    25Ap     0.783565  
      26Ap     0.819565    27Ap     0.822926    10App    0.823366  
      28Ap     0.862054    29Ap     0.873373    11App    0.890927  
      30Ap     0.890938    12App    0.891135    31Ap     0.892345  
      32Ap     0.923617    13App    0.930296    33Ap     0.991769  
      34Ap     1.021244    35Ap     1.078575    36Ap     1.166055  
      37Ap     1.189549    38Ap     1.306739    39Ap     1.347537  
      14App    1.588731    40Ap     1.658866    41Ap     1.743911  
      42Ap     1.781489    43Ap     1.819691    44Ap     1.828910  
      45Ap     1.860142    46Ap     1.924138    15App    2.006775  
      47Ap     2.016519    48Ap     2.134188    16App    2.135797  
      17App    2.152423    49Ap     2.158754    18App    2.215177  
      19App    2.246756    50Ap     2.257827    20App    2.276899  
      51Ap     2.302988    52Ap     2.345569    21App    2.373444  
      53Ap     2.411395    54Ap     2.428976    55Ap     2.455100  
      22App    2.468006    56Ap     2.496117    23App    2.531947  
      57Ap     2.650316    58Ap     2.711632    59Ap     2.733466  
      24App    2.767692    60Ap     2.792863    61Ap     2.911646  
      25App    2.918783    26App    2.938192    62Ap     3.021860  
      63Ap     3.036070    64Ap     3.125745    27App    3.182675  
      65Ap     3.206015    66Ap     3.248215    67Ap     3.289894  
      68Ap     3.324688    69Ap     3.421602    70Ap     3.502232  
      28App    3.508987    71Ap     3.570897    72Ap     3.648234  
      73Ap     3.946051    29App    4.001247    30App    4.023622  
      31App    4.069617    32App    4.114051    33App    4.163771  
      34App    4.188957    35App    4.286534    74Ap     4.327607  
      75Ap     4.358473    36App    4.426463    76Ap     4.445517  
      37App    4.447904    77Ap     4.505481    78Ap     4.672951  
      79Ap     4.836186    80Ap     4.936304    81Ap     5.057523  
      82Ap     5.103425    38App    5.235056    83Ap     5.262541  
      84Ap     5.479942    85Ap     5.886459    86Ap     6.265594  
      87Ap     6.281574    88Ap     6.386078    89Ap     6.403329  
      39App   19.427242    90Ap    19.431674    91Ap    19.492039  
      92Ap    19.515059    93Ap    19.729541    94Ap    26.735411  
      95Ap    26.893467    96Ap    26.995805    97Ap    56.656244  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72600684374208

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3096328587471362
    Two-Electron Energy =                 228.5836260150050236
    Total Energy =                       -296.7260068437420841


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.841309208671     5.832882737071     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28518  B =      0.00346  C =      0.00342 [cm^-1]
  Rotational constants: A =   8549.34769  B =    103.76355  C =    102.58806 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4688855897E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73053308820744   -2.96731e+02   1.23641e-03 
   @DF-RHF iter   1:  -296.74247772477247   -1.19446e-02   1.62410e-04 
   @DF-RHF iter   2:  -296.74353017663128   -1.05245e-03   4.96135e-05 DIIS
   @DF-RHF iter   3:  -296.74367005453962   -1.39878e-04   9.74077e-06 DIIS
   @DF-RHF iter   4:  -296.74367312692414   -3.07238e-06   3.60685e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74367350235343   -3.75429e-07   1.66297e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74367350235360   -1.70530e-13   1.57967e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464867     1App   -5.313051     2Ap    -5.313051  
       3Ap    -5.313051     4Ap    -2.006951     2App   -2.006949  
       5Ap    -2.006949     6Ap    -2.006947     3App   -2.006947  
       7Ap    -0.607879     4App   -0.126261     8Ap    -0.126253  
       9Ap    -0.126223  

    Virtual:                                                              

      10Ap     0.106357    11Ap     0.151237    12Ap     0.159997  
       5App    0.182969    13Ap     0.184506    14Ap     0.189009  
       6App    0.196972    15Ap     0.212462    16Ap     0.217362  
      17Ap     0.221522    18Ap     0.236842     7App    0.254957  
       8App    0.275739    19Ap     0.277914    20Ap     0.285841  
      21Ap     0.297738    22Ap     0.303474    23Ap     0.318527  
       9App    0.321647    24Ap     0.326986    10App    0.328044  
      25Ap     0.343245    11App    0.347478    26Ap     0.349651  
      27Ap     0.357185    12App    0.370429    13App    0.377733  
      28Ap     0.378641    29Ap     0.388278    30Ap     0.407200  
      31Ap     0.408417    14App    0.415883    32Ap     0.418197  
      33Ap     0.441104    34Ap     0.444561    35Ap     0.446102  
      15App    0.447530    16App    0.456469    36Ap     0.465280  
      17App    0.473637    37Ap     0.494854    38Ap     0.498734  
      18App    0.500432    39Ap     0.520358    40Ap     0.524541  
      19App    0.531987    41Ap     0.536925    20App    0.541656  
      42Ap     0.548765    21App    0.561912    43Ap     0.562221  
      44Ap     0.571107    45Ap     0.577236    46Ap     0.592566  
      22App    0.599334    47Ap     0.611426    48Ap     0.626758  
      49Ap     0.630724    23App    0.631189    50Ap     0.642067  
      51Ap     0.652131    24App    0.675236    52Ap     0.680051  
      53Ap     0.690322    25App    0.710194    54Ap     0.710491  
      55Ap     0.712748    26App    0.718412    56Ap     0.725128  
      27App    0.728448    28App    0.729609    57Ap     0.738614  
      58Ap     0.747002    29App    0.758320    59Ap     0.770072  
      30App    0.778499    60Ap     0.782685    61Ap     0.788798  
      31App    0.797785    62Ap     0.804666    63Ap     0.812118  
      64Ap     0.842413    65Ap     0.858311    32App    0.861302  
      66Ap     0.878403    67Ap     0.889889    68Ap     0.895609  
      33App    0.906932    34App    0.919000    69Ap     0.927230  
      70Ap     0.959045    71Ap     0.969499    35App    0.996087  
      72Ap     1.007730    73Ap     1.020201    74Ap     1.051798  
      75Ap     1.066645    76Ap     1.094095    77Ap     1.100011  
      36App    1.120445    78Ap     1.121615    79Ap     1.196520  
      80Ap     1.224431    81Ap     1.300415    37App    1.320739  
      82Ap     1.343544    38App    1.372930    83Ap     1.376918  
      39App    1.387030    84Ap     1.387054    40App    1.387378  
      85Ap     1.389648    41App    1.394759    86Ap     1.401270  
      42App    1.413708    87Ap     1.423291    88Ap     1.438443  
      89Ap     1.441879    43App    1.445597    90Ap     1.468276  
      44App    1.487854    91Ap     1.493734    45App    1.495901  
      92Ap     1.510652    93Ap     1.518876    46App    1.522816  
      94Ap     1.539352    95Ap     1.569905    96Ap     1.584488  
      47App    1.586406    97Ap     1.594697    48App    1.609923  
      98Ap     1.615733    99Ap     1.645904    49App    1.649832  
     100Ap     1.652097    50App    1.673867   101Ap     1.683908  
     102Ap     1.700130    51App    1.700178   103Ap     1.703339  
      52App    1.706359   104Ap     1.715182   105Ap     1.725449  
      53App    1.740478   106Ap     1.742894   107Ap     1.772046  
     108Ap     1.792850    54App    1.796762   109Ap     1.812396  
     110Ap     1.840542   111Ap     1.849879   112Ap     1.859525  
      55App    1.894174   113Ap     1.898370   114Ap     1.928376  
      56App    1.933191   115Ap     1.949812    57App    2.016074  
     116Ap     2.028839    58App    2.029657   117Ap     2.034591  
      59App    2.039283   118Ap     2.055000   119Ap     2.060678  
     120Ap     2.112071   121Ap     2.133064    60App    2.153120  
     122Ap     2.167031   123Ap     2.223681    61App    2.233977  
     124Ap     2.240916    62App    2.264713   125Ap     2.374402  
     126Ap     2.395474    63App    2.457893   127Ap     2.465969  
      64App    2.477186   128Ap     2.495610   129Ap     2.556435  
     130Ap     2.580234   131Ap     2.602624    65App    2.678063  
     132Ap     2.692433    66App    2.751791   133Ap     2.789974  
     134Ap     2.857390   135Ap     2.940903   136Ap     2.977960  
     137Ap     3.134278   138Ap     3.187974   139Ap     3.190675  
     140Ap     3.308635   141Ap     3.350688   142Ap     3.551704  
     143Ap     3.599923    67App    3.697658   144Ap     3.734199  
      68App    3.749062   145Ap     3.749090    69App    3.749209  
     146Ap     3.751148    70App    3.752358   147Ap     3.761502  
      71App    3.776718   148Ap     3.794695    72App    3.830014  
     149Ap     3.901848    73App    3.906156    74App    3.940954  
      75App    3.952649   150Ap     3.964914    76App    3.984462  
      77App    3.992934   151Ap     4.032387    78App    4.092377  
      79App    4.096096   152Ap     4.109134   153Ap     4.119972  
     154Ap     4.142138   155Ap     4.206128    80App    4.249407  
     156Ap     4.252131   157Ap     4.268013   158Ap     4.293157  
     159Ap     4.315952    81App    4.325247    82App    4.396500  
     160Ap     4.411988    83App    4.432153   161Ap     4.455884  
      84App    4.468885   162Ap     4.477761   163Ap     4.527704  
      85App    4.561371   164Ap     4.564470   165Ap     4.616157  
      86App    4.660443   166Ap     4.668313    87App    4.668932  
     167Ap     4.687777    88App    4.702266   168Ap     4.709052  
      89App    4.734566   169Ap     4.751577    90App    4.768133  
      91App    4.781310   170Ap     4.785744   171Ap     4.806177  
     172Ap     4.821256    92App    4.862099   173Ap     4.864335  
     174Ap     4.877024    93App    4.884240    94App    4.902239  
     175Ap     4.915623    95App    4.922380    96App    4.928521  
     176Ap     4.942487    97App    4.954086   177Ap     4.956924  
     178Ap     4.963129    98App    4.974596   179Ap     4.977302  
      99App    4.993613   180Ap     5.015315   181Ap     5.053042  
     182Ap     5.062341   100App    5.085912   183Ap     5.099682  
     184Ap     5.115367   101App    5.138326   185Ap     5.153644  
     102App    5.196016   186Ap     5.217040   187Ap     5.262695  
     188Ap     5.271177   103App    5.296908   189Ap     5.316247  
     190Ap     5.341416   191Ap     5.382392   192Ap     5.452180  
     193Ap     5.487118   104App    5.504645   194Ap     5.516296  
     195Ap     5.570593   196Ap     5.603259   197Ap     5.639955  
     198Ap     5.703394   199Ap     5.805519   200Ap     5.863162  
     201Ap     5.891781   202Ap     5.933743   203Ap     5.970473  
     105App    5.990265   204Ap     6.108033   106App    6.108703  
     205Ap     6.222379   206Ap     6.239304   107App    6.260192  
     108App    6.340991   207Ap     6.375735   109App    6.413150  
     110App    6.479582   111App    6.512250   208Ap     6.516000  
     112App    6.550158   209Ap     6.590554   113App    6.641749  
     210Ap     6.646372   114App    6.790813   211Ap     6.798982  
     212Ap     6.812597   115App    6.828675   213Ap     6.959168  
     214Ap     7.005488   116App    7.082705   215Ap     7.134025  
     216Ap     7.160508   117App    7.243969   118App    7.336106  
     217Ap     7.351026   119App    7.360564   120App    7.407006  
     121App    7.458098   122App    7.463499   218Ap     7.481546  
     123App    7.555852   124App    7.603986   219Ap     7.630925  
     220Ap     7.713508   125App    7.767250   221Ap     7.873028  
     126App    7.915746   222Ap     7.943478   223Ap     7.979989  
     224Ap     8.082124   225Ap     8.134075   226Ap     8.207017  
     227Ap     8.355667   228Ap     8.410153   229Ap     8.724977  
     230Ap     8.778630   231Ap     8.862949   232Ap     8.901266  
     233Ap     8.969706   234Ap     9.480338   235Ap     9.501932  
     236Ap     9.556054   237Ap     9.606347   238Ap     9.841016  
     239Ap     9.870847   240Ap    11.497600   241Ap    11.703485  
     242Ap    14.980189   243Ap    15.021971   244Ap    15.388791  
     127App   35.498137   245Ap    35.502651   246Ap    35.545781  
     247Ap    43.747625   248Ap    67.403635   249Ap    67.577533  
     250Ap    94.733435   251Ap    94.802546   252Ap    95.277499  
     253Ap   118.951755  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74367350235360

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6365901582580591
    Two-Electron Energy =                 227.8929166559044575
    Total Energy =                       -296.7436735023536016



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -86.9893      Y:   275.5638      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    90.4696      Y:  -286.5884      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.4804      Y:   -11.0246      Z:     0.0000     Total:    11.5609

  Dipole Moment: [D]
     X:     8.8462      Y:   -28.0217      Z:     0.0000     Total:    29.3849


*** tstop() called on g1 at Wed Mar 13 13:11:46 2019
Module time:
	user time   =      83.30 seconds =       1.39 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =         27 seconds =       0.45 minutes
Total time:
	user time   =    5808.72 seconds =      96.81 minutes
	system time =      62.69 seconds =       1.04 minutes
	total time  =       2091 seconds =      34.85 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:11:46 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436735023536016 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2117435147549274 [Eh]
	 Opposite-Spin Energy      =      -0.3804709316465802 [Eh]
	 Correlation Energy        =      -0.5922144464015076 [Eh]
	 Total Energy              =    -297.3358879487551008 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705811715849758 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4565651179758962 [Eh]
	 SCS Correlation Energy    =      -0.5271462895608721 [Eh]
	 SCS Total Energy          =    -297.2708197919144482 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:11:49 2019
Module time:
	user time   =      10.21 seconds =       0.17 minutes
	system time =       0.27 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    5818.93 seconds =      96.98 minutes
	system time =      62.96 seconds =       1.05 minutes
	total time  =       2094 seconds =      34.90 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33588794875510)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:11:49 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.841309208671     5.832882737071     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28518  B =      0.00346  C =      0.00342 [cm^-1]
  Rotational constants: A =   8549.34769  B =    103.76355  C =    102.58806 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7789278879E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127012578685   -2.41091e+02   8.20760e-02 
   @DF-RHF iter   1:  -243.22960477991234   -2.13833e+00   1.04186e-02 
   @DF-RHF iter   2:  -243.36107743575124   -1.31473e-01   4.27379e-03 DIIS
   @DF-RHF iter   3:  -243.38497557076875   -2.38981e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38724369835307   -2.26813e-03   2.55722e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38742018279808   -1.76484e-04   8.29873e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38742018464441   -1.84633e-09   4.53468e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793844     2Ap   -15.792116     3Ap   -15.791979  
       4Ap   -11.601079     5Ap   -11.447495     6Ap    -1.525460  
       7Ap    -1.389837     8Ap    -1.375723     9Ap    -1.136075  
      10Ap    -1.037860    11Ap    -0.979943    12Ap    -0.940648  
      13Ap    -0.865169    14Ap    -0.861585     1App   -0.827970  
      15Ap    -0.801283     2App   -0.746794    16Ap    -0.727888  
       3App   -0.623847     4App   -0.594412  

    Virtual:                                                              

      17Ap    -0.021868     5App    0.006779    18Ap     0.013999  
      19Ap     0.022919    20Ap     0.053234    21Ap     0.066708  
      22Ap     0.093269    23Ap     0.114263     6App    0.116608  
      24Ap     0.120358     7App    0.163145    25Ap     0.165527  
      26Ap     0.172036    27Ap     0.205832    28Ap     0.223510  
      29Ap     0.315951    30Ap     0.325843    31Ap     0.368816  
       8App    0.470429    32Ap     0.496680    33Ap     0.519911  
       9App    0.533821    34Ap     0.545183    35Ap     0.564785  
      36Ap     0.576085    37Ap     0.696975    38Ap     0.701783  
      10App    0.723509    39Ap     0.725894    40Ap     0.742694  
      41Ap     0.775439    42Ap     0.787221    11App    0.817742  
      12App    0.839292    43Ap     0.849264    44Ap     0.884574  
      45Ap     0.912795    13App    0.927058    46Ap     0.934750  
      47Ap     0.943771    14App    0.978256    48Ap     0.978822  
      15App    0.980766    49Ap     0.980806    50Ap     0.995545  
      16App    1.081953    51Ap     1.085109    52Ap     1.092355  
      53Ap     1.117888    54Ap     1.139732    55Ap     1.195067  
      17App    1.219658    18App    1.288378    56Ap     1.297972  
      19App    1.300208    20App    1.378074    21App    1.397816  
      57Ap     1.404428    58Ap     1.434781    59Ap     1.514971  
      22App    1.618361    23App    1.666596    60Ap     1.744119  
      61Ap     1.786554    24App    1.849555    62Ap     1.882376  
      25App    1.891278    63Ap     1.927778    26App    1.939905  
      64Ap     1.953111    65Ap     1.976035    66Ap     2.001630  
      67Ap     2.012894    27App    2.066014    68Ap     2.093517  
      69Ap     2.106265    70Ap     2.164639    71Ap     2.270202  
      72Ap     2.330426    73Ap     2.419984    28App    2.423635  
      74Ap     2.431320    75Ap     2.501538    76Ap     2.561533  
      29App    2.595259    77Ap     2.633821    30App    2.652805  
      31App    2.686291    32App    2.778285    78Ap     2.801494  
      33App    2.927555    34App    2.972889    79Ap     3.067828  
      35App    3.115649    80Ap     3.138283    81Ap     3.164637  
      82Ap     3.182327    83Ap     3.259443    84Ap     3.344284  
      85Ap     3.386096    86Ap     3.419652    87Ap     3.809681  
      88Ap     3.872807    36App    7.730413    89Ap     7.732251  
      90Ap     7.758337    91Ap     9.159505    37App   10.161805  
      92Ap    10.161915    38App   10.162295    93Ap    10.162299  
      94Ap    10.167027    39App   53.944802    95Ap    53.952308  
      96Ap    54.061537    97Ap   128.357530  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38742018464441

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388884837914020
    Two-Electron Energy =                 266.1084364148196073
    Total Energy =                       -243.3874201846444407


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.841309208671     5.832882737071     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28518  B =      0.00346  C =      0.00342 [cm^-1]
  Rotational constants: A =   8549.34769  B =    103.76355  C =    102.58806 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4688855897E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52199416177214   -2.43522e+02   1.33680e-02 
   @DF-RHF iter   1:  -243.66289838815140   -1.40904e-01   4.22641e-04 
   @DF-RHF iter   2:  -243.66383484422443   -9.36456e-04   7.48976e-05 DIIS
   @DF-RHF iter   3:  -243.66389858759285   -6.37434e-05   2.75979e-05 DIIS
   @DF-RHF iter   4:  -243.66390806438332   -9.47679e-06   7.09478e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66390908785144   -1.02347e-06   1.55135e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66390908785132    1.13687e-13   8.33932e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789516     2Ap   -15.789432     3Ap   -15.787258  
       4Ap   -11.595723     5Ap   -11.440114     6Ap    -1.535206  
       7Ap    -1.400469     8Ap    -1.387147     9Ap    -1.142974  
      10Ap    -1.041996    11Ap    -0.976964    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826240  
      15Ap    -0.797594     2App   -0.745550    16Ap    -0.727186  
       3App   -0.622279     4App   -0.592862  

    Virtual:                                                              

      17Ap    -0.084852    18Ap    -0.056378    19Ap    -0.054903  
       5App   -0.037715    20Ap    -0.035229    21Ap    -0.024599  
      22Ap    -0.012925     6App   -0.011295    23Ap    -0.009233  
      24Ap     0.001717     7App    0.017449    25Ap     0.034063  
      26Ap     0.041980     8App    0.046441    27Ap     0.047549  
      28Ap     0.058400     9App    0.060423    10App    0.076528  
      29Ap     0.079798    30Ap     0.093443    11App    0.096245  
      31Ap     0.100582    32Ap     0.111404    12App    0.118570  
      33Ap     0.122117    13App    0.127187    34Ap     0.134359  
      35Ap     0.138677    36Ap     0.147466    14App    0.149663  
      37Ap     0.150864    15App    0.151702    38Ap     0.167968  
      39Ap     0.172749    40Ap     0.181487    16App    0.181982  
      41Ap     0.185400    17App    0.196530    42Ap     0.198647  
      43Ap     0.201856    44Ap     0.224412    45Ap     0.228281  
      18App    0.234357    46Ap     0.246988    19App    0.255077  
      47Ap     0.258822    48Ap     0.267341    20App    0.274498  
      49Ap     0.274623    50Ap     0.279392    51Ap     0.304761  
      21App    0.307341    52Ap     0.316898    53Ap     0.323915  
      22App    0.335988    54Ap     0.341025    23App    0.342863  
      55Ap     0.356950    56Ap     0.360380    57Ap     0.371660  
      58Ap     0.380051    24App    0.382233    59Ap     0.392361  
      60Ap     0.405438    25App    0.407883    61Ap     0.418401  
      62Ap     0.422017    63Ap     0.433060    26App    0.442927  
      64Ap     0.443058    65Ap     0.446442    66Ap     0.464832  
      27App    0.478008    67Ap     0.481062    68Ap     0.513910  
      28App    0.514519    69Ap     0.530915    29App    0.544522  
      70Ap     0.555193    30App    0.565383    71Ap     0.576570  
      31App    0.590991    72Ap     0.592221    32App    0.610547  
      33App    0.615513    73Ap     0.618280    74Ap     0.620045  
      34App    0.622560    75Ap     0.630887    76Ap     0.634094  
      77Ap     0.653817    35App    0.655192    78Ap     0.680351  
      79Ap     0.691081    80Ap     0.706576    81Ap     0.721605  
      82Ap     0.741200    36App    0.741846    37App    0.758177  
      83Ap     0.763581    84Ap     0.777512    85Ap     0.782691  
      38App    0.786521    86Ap     0.804582    87Ap     0.825559  
      88Ap     0.866470    89Ap     0.889888    90Ap     0.907452  
      39App    0.927995    91Ap     0.936296    92Ap     0.951457  
      40App    0.961187    93Ap     0.970752    94Ap     0.976868  
      41App    0.980703    95Ap     1.004756    96Ap     1.025243  
      97Ap     1.041816    42App    1.054971    98Ap     1.064154  
      43App    1.065529    44App    1.088982    99Ap     1.103311  
      45App    1.110628   100Ap     1.132414   101Ap     1.160446  
      46App    1.166585   102Ap     1.173992   103Ap     1.206320  
      47App    1.206912    48App    1.239418   104Ap     1.246916  
     105Ap     1.283987    49App    1.288819   106Ap     1.301496  
     107Ap     1.333583    50App    1.367684   108Ap     1.372789  
     109Ap     1.379451   110Ap     1.403842   111Ap     1.446874  
     112Ap     1.462496   113Ap     1.501229   114Ap     1.513022  
      51App    1.515011    52App    1.548675   115Ap     1.568648  
     116Ap     1.598266   117Ap     1.619968   118Ap     1.633915  
      53App    1.640115   119Ap     1.665728    54App    1.678085  
      55App    1.715047   120Ap     1.736179   121Ap     1.839695  
      56App    1.849959    57App    1.862004   122Ap     1.866234  
      58App    1.872454    59App    1.873995   123Ap     1.874013  
     124Ap     1.876077    60App    1.879188   125Ap     1.899315  
      61App    1.899435   126Ap     1.914290   127Ap     1.930635  
     128Ap     1.944383   129Ap     1.954726    62App    1.978395  
     130Ap     1.990338   131Ap     1.994896   132Ap     2.005068  
     133Ap     2.042578   134Ap     2.100816    63App    2.174440  
      64App    2.208252   135Ap     2.209035    65App    2.213177  
     136Ap     2.222625   137Ap     2.246578   138Ap     2.269943  
     139Ap     2.310628   140Ap     2.383890   141Ap     2.411563  
     142Ap     2.450655   143Ap     2.529387    66App    2.549053  
      67App    2.602164   144Ap     2.624871    68App    2.688959  
     145Ap     2.769672   146Ap     2.803293   147Ap     2.836974  
     148Ap     2.880366    69App    2.883850   149Ap     2.900901  
     150Ap     2.926418   151Ap     2.970840    70App    2.992000  
      71App    3.001795   152Ap     3.028068   153Ap     3.045665  
      72App    3.066512   154Ap     3.071622    73App    3.138186  
     155Ap     3.157007    74App    3.157915    75App    3.186250  
     156Ap     3.208527   157Ap     3.240425   158Ap     3.263619  
      76App    3.283827   159Ap     3.286036    77App    3.294882  
      78App    3.300536    79App    3.325528   160Ap     3.328859  
     161Ap     3.338854    80App    3.351357   162Ap     3.362010  
     163Ap     3.415786   164Ap     3.426561   165Ap     3.463969  
      81App    3.486786    82App    3.521904   166Ap     3.546772  
     167Ap     3.565442   168Ap     3.585539    83App    3.589512  
      84App    3.629065   169Ap     3.638420    85App    3.657590  
     170Ap     3.665221   171Ap     3.692048    86App    3.735259  
     172Ap     3.740526   173Ap     3.801556    87App    3.822425  
     174Ap     3.875923    88App    3.901452   175Ap     3.930749  
      89App    3.932755   176Ap     3.949155    90App    4.017851  
     177Ap     4.035501    91App    4.042551   178Ap     4.048239  
     179Ap     4.091850   180Ap     4.114187    92App    4.124483  
     181Ap     4.150930    93App    4.179316   182Ap     4.205710  
      94App    4.206298    95App    4.215675   183Ap     4.223257  
      96App    4.240435   184Ap     4.241426   185Ap     4.274017  
      97App    4.288887   186Ap     4.307614    98App    4.346316  
     187Ap     4.360429    99App    4.387835   188Ap     4.429206  
     189Ap     4.430921   100App    4.454032   190Ap     4.464371  
     191Ap     4.504282   192Ap     4.530663   193Ap     4.562213  
     194Ap     4.578327   195Ap     4.606096   196Ap     4.630071  
     101App    4.671102   197Ap     4.713332   198Ap     4.823215  
     199Ap     4.868222   200Ap     4.917401   201Ap     4.943159  
     202Ap     4.945039   102App    4.966733   103App    4.982663  
     203Ap     4.991297   104App    5.014327   204Ap     5.026971  
     105App    5.039713   106App    5.077747   205Ap     5.108540  
     107App    5.143839   108App    5.201978   206Ap     5.242373  
     109App    5.270929   207Ap     5.273318   208Ap     5.338048  
     209Ap     5.384749   110App    5.394207   111App    5.398942  
     210Ap     5.456278   211Ap     5.495702   112App    5.515945  
     212Ap     5.555115   213Ap     5.567091   113App    5.571201  
     114App    5.610304   214Ap     5.633506   215Ap     5.672001  
     115App    5.744061   216Ap     5.773909   116App    5.795304  
     217Ap     5.819463   117App    5.851037   118App    5.866784  
     218Ap     5.884117   219Ap     5.939700   220Ap     5.989666  
     119App    6.012916   221Ap     6.032935   120App    6.085127  
     222Ap     6.106751   223Ap     6.150521   224Ap     6.169428  
     225Ap     6.318347   226Ap     6.442018   227Ap     6.600598  
     228Ap     6.734464   229Ap     6.814395   230Ap     6.969827  
     231Ap     7.051978   232Ap     7.128013   233Ap     7.169914  
     234Ap     7.318523   121App   10.038148   235Ap    10.043351  
     236Ap    10.090852   122App   10.095809   123App   10.096180  
     237Ap    10.096187   124App   10.097720   238Ap    10.099326  
     239Ap    10.104799   240Ap    10.120797   125App   12.574272  
     241Ap    12.575012   126App   12.580591   242Ap    12.591876  
     243Ap    12.631099   244Ap    16.925676   245Ap    24.414154  
     246Ap    24.734262   247Ap    34.012947   248Ap    34.082990  
     249Ap    34.534010   127App   84.029412   250Ap    84.034748  
     251Ap    84.085417   252Ap    88.105549   253Ap   288.908860  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390908785132

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988174603552125
    Two-Electron Energy =                 266.3918764881765355
    Total Energy =                       -243.6639090878513230



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5627      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5627      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4303      Z:     0.0000     Total:     1.4306


*** tstop() called on g1 at Wed Mar 13 13:12:23 2019
Module time:
	user time   =      96.59 seconds =       1.61 minutes
	system time =       0.78 seconds =       0.01 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    5915.53 seconds =      98.59 minutes
	system time =      63.74 seconds =       1.06 minutes
	total time  =       2128 seconds =      35.47 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:12:23 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639090878513230 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392786094775418 [Eh]
	 Opposite-Spin Energy      =      -0.8067271832825408 [Eh]
	 Correlation Energy        =      -1.0460057927600825 [Eh]
	 Total Energy              =    -244.7099148806113931 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797595364925139 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680726199390489 [Eh]
	 SCS Correlation Energy    =      -1.0478321564315629 [Eh]
	 SCS Total Energy          =    -244.7117412442828766 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:12:28 2019
Module time:
	user time   =      11.17 seconds =       0.19 minutes
	system time =       0.36 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    5926.70 seconds =      98.78 minutes
	system time =      64.10 seconds =       1.07 minutes
	total time  =       2133 seconds =      35.55 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70991488061139)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:12:28 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.841309208671     5.832882737071     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28518  B =      0.00346  C =      0.00342 [cm^-1]
  Rotational constants: A =   8549.34769  B =    103.76355  C =    102.58806 [MHz]
  Nuclear repulsion =  283.791936363896866

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7789278879E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41624095527021   -2.88416e+02   2.48204e-01 
   @DF-RHF iter   1:  -423.47413823942946   -1.35058e+02   2.47739e-01 
   @DF-RHF iter   2:  -412.09197248017063    1.13822e+01   2.03718e-01 DIIS
   @DF-RHF iter   3:  -495.69512877168029   -8.36032e+01   1.38027e-01 DIIS
   @DF-RHF iter   4:  -466.59586042390845    2.90993e+01   9.56395e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   5:  -514.09111216373981   -4.74953e+01   8.70749e-02 DIIS
   @DF-RHF iter   6:  -521.98116735430051   -7.89006e+00   5.68273e-02 DIIS
   @DF-RHF iter   7:  -539.80098927548102   -1.78198e+01   1.60108e-02 DIIS
   @DF-RHF iter   8:  -540.17515134076609   -3.74162e-01   5.44456e-03 DIIS
   @DF-RHF iter   9:  -540.20551812749682   -3.03668e-02   2.41113e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.21660517386351   -1.10870e-02   3.98921e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.21661235425552   -7.18039e-06   7.46192e-08 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.21661235428644   -3.09228e-11   2.54936e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.702894     2Ap   -15.692558     3Ap   -15.682256  
       4Ap   -11.501922     5Ap   -11.371631     6Ap    -7.542684  
       7Ap    -5.391880     8Ap    -5.390670     1App   -5.390546  
       9Ap    -2.085436    10Ap    -2.085054     2App   -2.084925  
       3App   -2.083674    11Ap    -2.083671    12Ap    -1.427492  
      13Ap    -1.295095    14Ap    -1.271276    15Ap    -1.051603  
      16Ap    -0.941959    17Ap    -0.881220    18Ap    -0.837529  
      19Ap    -0.765729    20Ap    -0.756555     4App   -0.738786  
      21Ap    -0.713951    22Ap    -0.688344     5App   -0.658246  
      23Ap    -0.651487     6App   -0.519698     7App   -0.502747  
      24Ap    -0.211751    25Ap    -0.208220     8App   -0.207750  

    Virtual:                                                              

      26Ap     0.079843     9App    0.103757    27Ap     0.106130  
      28Ap     0.135093    29Ap     0.159825    30Ap     0.183804  
      10App    0.190661    31Ap     0.194257    32Ap     0.221549  
      33Ap     0.271599    34Ap     0.317532    35Ap     0.410897  
      36Ap     0.422416    37Ap     0.464623    11App    0.548749  
      38Ap     0.571427    39Ap     0.586093    40Ap     0.611454  
      12App    0.627198    41Ap     0.640930    42Ap     0.662557  
      43Ap     0.687405    44Ap     0.719669    13App    0.721197  
      45Ap     0.734405    46Ap     0.774978    47Ap     0.779107  
      48Ap     0.781350    14App    0.785188    49Ap     0.786167  
      15App    0.787267    50Ap     0.787284    16App    0.798965  
      51Ap     0.820092    52Ap     0.826966    53Ap     0.876563  
      54Ap     0.908145    17App    0.919633    18App    0.941214  
      55Ap     0.981548    56Ap     1.008715    19App    1.017439  
      57Ap     1.041761    58Ap     1.056808    59Ap     1.198770  
      60Ap     1.217875    61Ap     1.291606    20App    1.299698  
      21App    1.390907    62Ap     1.395295    22App    1.412141  
      23App    1.479188    24App    1.496828    63Ap     1.497440  
      64Ap     1.535013    65Ap     1.596978    25App    1.692101  
      26App    1.750155    66Ap     1.844591    67Ap     1.894705  
      27App    1.936141    68Ap     1.964731    28App    1.984809  
      69Ap     2.023337    70Ap     2.046203    29App    2.047259  
      71Ap     2.065744    72Ap     2.103867    73Ap     2.109331  
      30App    2.148542    74Ap     2.182853    75Ap     2.205528  
      76Ap     2.254929    77Ap     2.366920    78Ap     2.413145  
      31App    2.502149    79Ap     2.529866    80Ap     2.533919  
      81Ap     2.590718    82Ap     2.652625    32App    2.693575  
      83Ap     2.732257    33App    2.757871    34App    2.788952  
      35App    2.867756    84Ap     2.881107    36App    3.020974  
      37App    3.072823    85Ap     3.150545    38App    3.196396  
      86Ap     3.220494    87Ap     3.259766    88Ap     3.287836  
      89Ap     3.359066    90Ap     3.454144    91Ap     3.489812  
      92Ap     3.513358    93Ap     3.909443    94Ap     3.974896  
      39App   19.320953    95Ap    19.325239    96Ap    19.387249  
      97Ap    56.549323  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.21661235428644

   => Energetics <=

    Nuclear Repulsion Energy =            283.7919363638968662
    One-Electron Energy =               -1411.1786186024062317
    Two-Electron Energy =                 587.1700698842229258
    Total Energy =                       -540.2166123542864398


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.841309208671     5.832882737071     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28518  B =      0.00346  C =      0.00342 [cm^-1]
  Rotational constants: A =   8549.34769  B =    103.76355  C =    102.58806 [MHz]
  Nuclear repulsion =  283.791936363896866

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4688855897E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.35565594088621   -5.40356e+02   1.34261e-02 
   @DF-RHF iter   1:  -540.50841644187551   -1.52761e-01   4.52728e-04 
   @DF-RHF iter   2:  -540.51022499113515   -1.80855e-03   9.11515e-05 DIIS
   @DF-RHF iter   3:  -540.51038280969760   -1.57819e-04   3.66773e-05 DIIS
   @DF-RHF iter   4:  -540.51040342984209   -2.06201e-05   9.94599e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51040673542718   -3.30559e-06   1.14239e-08 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -540.51040673543082   -3.63798e-12   1.30229e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.698778     2Ap   -15.687373     3Ap   -15.677106  
       4Ap   -11.495699     5Ap   -11.362495     6Ap    -7.568874  
       7Ap    -5.417531     8Ap    -5.416837     1App   -5.416754  
       9Ap    -2.111492    10Ap    -2.111255     2App   -2.111162  
       3App   -2.110380    11Ap    -2.110377    12Ap    -1.436235  
      13Ap    -1.304848    14Ap    -1.281814    15Ap    -1.057291  
      16Ap    -0.945080    17Ap    -0.877339    18Ap    -0.834216  
      19Ap    -0.761893    20Ap    -0.753207     4App   -0.735979  
      21Ap    -0.711461    22Ap    -0.708410     5App   -0.655408  
      23Ap    -0.648910     6App   -0.517604     7App   -0.499832  
      24Ap    -0.232005    25Ap    -0.228539     8App   -0.228116  

    Virtual:                                                              

      26Ap     0.004597    27Ap     0.027659    28Ap     0.046682  
      29Ap     0.071219    30Ap     0.075458     9App    0.078269  
      10App    0.090618    31Ap     0.100117    11App    0.105098  
      32Ap     0.109534    33Ap     0.122354    12App    0.126664  
      34Ap     0.139631    35Ap     0.145069    36Ap     0.153511  
      13App    0.159268    37Ap     0.169105    14App    0.184062  
      38Ap     0.188002    15App    0.201281    39Ap     0.203584  
      40Ap     0.203879    41Ap     0.215767    16App    0.232484  
      42Ap     0.237032    43Ap     0.245807    44Ap     0.250031  
      17App    0.253789    45Ap     0.254206    18App    0.257391  
      46Ap     0.271785    47Ap     0.275031    19App    0.275192  
      48Ap     0.291464    49Ap     0.294170    20App    0.301223  
      50Ap     0.313440    51Ap     0.318700    21App    0.328149  
      52Ap     0.328978    22App    0.331701    53Ap     0.340942  
      54Ap     0.354015    55Ap     0.359315    23App    0.363616  
      56Ap     0.364305    24App    0.387214    57Ap     0.395606  
      58Ap     0.403107    59Ap     0.406755    60Ap     0.413582  
      25App    0.416441    26App    0.424716    61Ap     0.433556  
      62Ap     0.437182    27App    0.454094    63Ap     0.457039  
      64Ap     0.470774    65Ap     0.476548    28App    0.480580  
      66Ap     0.486712    67Ap     0.496680    68Ap     0.506320  
      29App    0.510677    69Ap     0.513133    70Ap     0.518440  
      30App    0.530690    71Ap     0.534099    72Ap     0.550771  
      73Ap     0.551964    74Ap     0.570916    31App    0.574996  
      75Ap     0.603437    76Ap     0.609259    32App    0.611982  
      77Ap     0.619257    33App    0.620375    78Ap     0.626827  
      34App    0.628033    79Ap     0.638547    35App    0.645754  
      80Ap     0.655946    36App    0.666894    81Ap     0.675633  
      82Ap     0.701915    83Ap     0.707029    37App    0.709818  
      84Ap     0.731693    38App    0.738453    85Ap     0.773056  
      86Ap     0.796821    87Ap     0.809361    39App    0.823616  
      88Ap     0.828413    89Ap     0.848866    40App    0.857394  
      90Ap     0.865532    91Ap     0.873336    41App    0.874588  
      92Ap     0.881599    93Ap     0.915449    94Ap     0.929320  
      95Ap     0.965962    96Ap     0.986832    97Ap     1.002188  
      42App    1.016304    98Ap     1.034798    99Ap     1.047905  
      43App    1.054309   100Ap     1.071386    44App    1.079954  
     101Ap     1.092392   102Ap     1.103363   103Ap     1.129046  
     104Ap     1.143372    45App    1.147812   105Ap     1.160255  
      46App    1.162075    47App    1.176034    48App    1.196829  
     106Ap     1.223883   107Ap     1.235033   108Ap     1.263426  
      49App    1.264666    50App    1.283323   109Ap     1.285075  
      51App    1.285114   110Ap     1.285570    52App    1.288055  
     111Ap     1.290976   112Ap     1.305754    53App    1.308533  
     113Ap     1.317296    54App    1.332169   114Ap     1.358780  
      55App    1.376109   115Ap     1.391288   116Ap     1.395966  
     117Ap     1.437300    56App    1.458187   118Ap     1.464543  
     119Ap     1.482952   120Ap     1.500373   121Ap     1.544196  
     122Ap     1.575390    57App    1.595962   123Ap     1.600465  
     124Ap     1.605948   125Ap     1.610777    58App    1.622795  
      59App    1.646924   126Ap     1.655678   127Ap     1.678893  
     128Ap     1.703683   129Ap     1.715868   130Ap     1.718937  
      60App    1.724397   131Ap     1.761885    61App    1.775662  
      62App    1.802708   132Ap     1.815461    63App    1.927569  
     133Ap     1.928608    64App    1.932570   134Ap     1.933599  
      65App    1.951622   135Ap     1.962294    66App    1.988780  
     136Ap     1.996917   137Ap     2.021488   138Ap     2.037086  
      67App    2.073364   139Ap     2.084636   140Ap     2.089302  
     141Ap     2.105657   142Ap     2.137239   143Ap     2.206380  
      68App    2.258029   144Ap     2.336434   145Ap     2.407910  
     146Ap     2.479810   147Ap     2.510997   148Ap     2.547940  
     149Ap     2.619879    69App    2.654859    70App    2.704252  
     150Ap     2.711132    71App    2.777530   151Ap     2.873190  
     152Ap     2.895461   153Ap     2.943176    72App    2.964430  
     154Ap     2.976734   155Ap     2.997458   156Ap     3.008406  
     157Ap     3.060316    73App    3.070593    74App    3.098052  
     158Ap     3.123813   159Ap     3.140449    75App    3.162188  
     160Ap     3.172517    76App    3.220641    77App    3.243026  
     161Ap     3.254293    78App    3.281591   162Ap     3.297771  
     163Ap     3.338811   164Ap     3.357542    79App    3.376709  
     165Ap     3.382095    80App    3.393829    81App    3.402857  
     166Ap     3.423441    82App    3.428395   167Ap     3.440962  
      83App    3.453583   168Ap     3.459771   169Ap     3.507129  
     170Ap     3.519358   171Ap     3.557039    84App    3.564055  
      85App    3.622771    86App    3.645283    87App    3.646142  
     172Ap     3.646148   173Ap     3.646258   174Ap     3.647413  
      88App    3.648527   175Ap     3.657136   176Ap     3.663387  
     177Ap     3.683681    89App    3.689166   178Ap     3.693213  
      90App    3.718578   179Ap     3.733402    91App    3.739513  
     180Ap     3.757283   181Ap     3.785749    92App    3.821867  
     182Ap     3.834458   183Ap     3.893925    93App    3.918690  
     184Ap     3.961110    94App    4.005021   185Ap     4.022991  
      95App    4.036917   186Ap     4.039791    96App    4.107942  
     187Ap     4.134551   188Ap     4.142970    97App    4.149623  
     189Ap     4.187613    98App    4.218399   190Ap     4.250279  
      99App    4.264527   191Ap     4.300904   100App    4.307830  
     192Ap     4.308074   101App    4.321297   193Ap     4.332024  
     102App    4.350063   103App    4.380550   194Ap     4.382273  
     195Ap     4.414009   104App    4.441314   196Ap     4.462103  
     105App    4.477495   197Ap     4.521416   198Ap     4.526995  
     106App    4.534178   199Ap     4.553981   200Ap     4.603907  
     201Ap     4.630089   202Ap     4.656454   203Ap     4.671394  
     204Ap     4.699446   205Ap     4.718098   107App    4.751465  
     206Ap     4.816159   207Ap     4.869380   208Ap     4.914654  
     209Ap     4.962690   210Ap     5.004397   211Ap     5.039564  
     212Ap     5.051272   108App    5.071664   109App    5.084908  
     213Ap     5.089671   110App    5.107756   214Ap     5.126490  
     111App    5.132736   112App    5.184449   215Ap     5.207279  
     113App    5.238665   114App    5.290112   216Ap     5.336732  
     115App    5.354797   217Ap     5.369841   218Ap     5.437799  
     219Ap     5.472763   116App    5.491622   117App    5.494383  
     220Ap     5.544816   221Ap     5.588677   118App    5.609440  
     222Ap     5.647121   119App    5.649514   223Ap     5.665435  
     120App    5.701384   224Ap     5.719423   225Ap     5.764880  
     121App    5.846057   226Ap     5.868394   122App    5.896265  
     227Ap     5.916356   123App    5.936411   124App    5.966243  
     228Ap     5.972966   229Ap     6.044845   230Ap     6.085966  
     125App    6.117193   231Ap     6.132914   126App    6.184075  
     232Ap     6.199926   233Ap     6.245672   234Ap     6.275003  
     235Ap     6.419575   236Ap     6.537435   237Ap     6.700518  
     238Ap     6.835468   239Ap     6.918468   240Ap     7.073961  
     241Ap     7.156296   242Ap     7.230974   243Ap     7.275848  
     244Ap     7.420605   245Ap    24.513500   246Ap    24.812633  
     247Ap    34.115948   248Ap    34.181710   249Ap    34.634932  
     127App   35.394330   250Ap    35.398809   251Ap    35.441511  
     252Ap    43.643654   253Ap   118.847713  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51040673543082

   => Energetics <=

    Nuclear Repulsion Energy =            283.7919363638968662
    One-Electron Energy =               -1411.1760870185323711
    Two-Electron Energy =                 586.8737439192046850
    Total Energy =                       -540.5104067354308199



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -86.9893      Y:   275.5638      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    90.1258      Y:  -284.9276      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.1365      Y:    -9.3639      Z:     0.0000     Total:     9.8752

  Dipole Moment: [D]
     X:     7.9722      Y:   -23.8006      Z:     0.0000     Total:    25.1003


*** tstop() called on g1 at Wed Mar 13 13:13:01 2019
Module time:
	user time   =     102.33 seconds =       1.71 minutes
	system time =       1.05 seconds =       0.02 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    6029.04 seconds =     100.48 minutes
	system time =      65.16 seconds =       1.09 minutes
	total time  =       2166 seconds =      36.10 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:13:01 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5104067354308199 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4519660861338576 [Eh]
	 Opposite-Spin Energy      =      -1.1882816323765630 [Eh]
	 Correlation Energy        =      -1.6402477185104205 [Eh]
	 Total Energy              =    -542.1506544539412289 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1506553620446192 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4259379588518757 [Eh]
	 SCS Correlation Energy    =      -1.5765933208964948 [Eh]
	 SCS Total Energy          =    -542.0870000563272697 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:13:05 2019
Module time:
	user time   =      14.13 seconds =       0.24 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6043.17 seconds =     100.72 minutes
	system time =      65.62 seconds =       1.09 minutes
	total time  =       2170 seconds =      36.17 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.15065445394123)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045802829366        0.000000000000        0.000000000000
        2     -542.150654453941      -65.795390511080      -65.795390511080

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.8   -65.795391
Molecule: Setting geometry variable R to 3.900000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:13:06 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.892643845741     5.918700888047     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28445  B =      0.00336  C =      0.00332 [cm^-1]
  Rotational constants: A =   8527.59095  B =    100.62011  C =     99.51143 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7791122203E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97032592765301   -3.09703e+01   2.42657e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -160.89072811757998   -1.29920e+02   2.73411e-01 
   @DF-RHF iter   2:  -290.16557323041178   -1.29275e+02   1.57840e-01 DIIS
   @DF-RHF iter   3:  -295.18376725687926   -5.01819e+00   3.25230e-02 DIIS
   @DF-RHF iter   4:  -296.67771832671190   -1.49395e+00   7.94846e-03 DIIS
   @DF-RHF iter   5:  -296.72316453007676   -4.54462e-02   1.54870e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72592410795556   -2.75958e-03   1.82935e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72592547027529   -1.36232e-06   1.92611e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72592547027693   -1.64846e-12   4.03143e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.435526     2Ap    -5.284036     3Ap    -5.283841  
       1App   -5.283818     4Ap    -1.977556     5Ap    -1.977498  
       2App   -1.977475     3App   -1.977269     6Ap    -1.977268  
       7Ap    -0.582511     4App   -0.104080     8Ap    -0.104045  
       9Ap    -0.103511  

    Virtual:                                                              

      10Ap     0.157905    11Ap     0.223706    12Ap     0.235852  
       5App    0.303244    13Ap     0.309014    14Ap     0.312868  
      15Ap     0.359861    16Ap     0.403846    17Ap     0.440999  
      18Ap     0.462768     6App    0.474285    19Ap     0.543987  
      20Ap     0.570733     7App    0.586113    21Ap     0.607691  
      22Ap     0.662601    23Ap     0.690846     8App    0.705774  
      24Ap     0.726604     9App    0.770601    25Ap     0.781650  
      26Ap     0.817060    27Ap     0.822750    10App    0.823502  
      28Ap     0.861149    29Ap     0.873454    11App    0.891130  
      30Ap     0.891138    12App    0.891305    31Ap     0.892086  
      32Ap     0.916482    13App    0.928751    33Ap     0.988287  
      34Ap     1.017995    35Ap     1.074183    36Ap     1.164032  
      37Ap     1.185964    38Ap     1.305291    39Ap     1.346239  
      14App    1.587931    40Ap     1.657718    41Ap     1.742224  
      42Ap     1.778399    43Ap     1.817891    44Ap     1.826486  
      45Ap     1.858002    46Ap     1.922889    15App    2.005920  
      47Ap     2.014987    48Ap     2.132788    16App    2.134056  
      17App    2.149674    49Ap     2.156934    18App    2.214274  
      19App    2.245981    50Ap     2.256449    20App    2.275694  
      51Ap     2.299524    52Ap     2.343737    21App    2.371305  
      53Ap     2.409724    54Ap     2.427189    55Ap     2.452253  
      22App    2.466577    56Ap     2.494852    23App    2.530129  
      57Ap     2.648866    58Ap     2.709922    59Ap     2.731523  
      24App    2.765914    60Ap     2.791078    61Ap     2.909912  
      25App    2.917285    26App    2.936235    62Ap     3.018434  
      63Ap     3.034202    64Ap     3.123780    27App    3.181620  
      65Ap     3.204079    66Ap     3.244990    67Ap     3.288321  
      68Ap     3.322797    69Ap     3.420303    70Ap     3.500743  
      28App    3.508138    71Ap     3.569401    72Ap     3.646874  
      73Ap     3.944901    29App    3.999250    30App    4.021618  
      31App    4.067892    32App    4.112502    33App    4.161991  
      34App    4.186680    35App    4.285045    74Ap     4.325544  
      75Ap     4.355703    36App    4.424605    76Ap     4.443694  
      37App    4.446245    77Ap     4.503798    78Ap     4.671327  
      79Ap     4.834125    80Ap     4.934595    81Ap     5.056082  
      82Ap     5.101556    38App    5.234228    83Ap     5.261675  
      84Ap     5.478185    85Ap     5.885016    86Ap     6.263712  
      87Ap     6.279295    88Ap     6.383736    89Ap     6.401577  
      39App   19.427453    90Ap    19.430868    91Ap    19.483225  
      92Ap    19.512160    93Ap    19.728677    94Ap    26.733907  
      95Ap    26.891459    96Ap    26.993535    97Ap    56.652851  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72592547027693

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3149864704691936
    Two-Electron Energy =                 228.5890610001922312
    Total Energy =                       -296.7259254702769340


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.892643845741     5.918700888047     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28445  B =      0.00336  C =      0.00332 [cm^-1]
  Rotational constants: A =   8527.59095  B =    100.62011  C =     99.51143 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4746136425E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73045540844140   -2.96730e+02   1.24022e-03 
   @DF-RHF iter   1:  -296.74248871495200   -1.20333e-02   1.63053e-04 
   @DF-RHF iter   2:  -296.74354485426898   -1.05614e-03   4.96610e-05 DIIS
   @DF-RHF iter   3:  -296.74368451065430   -1.39656e-04   9.52390e-06 DIIS
   @DF-RHF iter   4:  -296.74368748418135   -2.97353e-06   3.44279e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74368782601380   -3.41832e-07   1.52848e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74368782601385   -5.68434e-14   1.47729e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464910     1App   -5.313094     2Ap    -5.313094  
       3Ap    -5.313094     4Ap    -2.006993     2App   -2.006992  
       5Ap    -2.006992     6Ap    -2.006990     3App   -2.006990  
       7Ap    -0.607911     4App   -0.126290     8Ap    -0.126283  
       9Ap    -0.126253  

    Virtual:                                                              

      10Ap     0.105643    11Ap     0.150120    12Ap     0.159119  
       5App    0.182902    13Ap     0.184210    14Ap     0.189268  
       6App    0.196189    15Ap     0.211306    16Ap     0.216349  
      17Ap     0.220498    18Ap     0.235719     7App    0.254022  
       8App    0.274478    19Ap     0.276476    20Ap     0.284606  
      21Ap     0.296842    22Ap     0.302188    23Ap     0.317352  
       9App    0.320759    24Ap     0.325156    10App    0.326956  
      25Ap     0.342571    11App    0.346943    26Ap     0.348752  
      27Ap     0.355701    12App    0.368671    13App    0.376357  
      28Ap     0.377446    29Ap     0.386272    30Ap     0.405308  
      31Ap     0.406755    14App    0.414619    32Ap     0.416494  
      33Ap     0.439636    34Ap     0.443248    35Ap     0.444344  
      15App    0.445927    16App    0.453850    36Ap     0.463992  
      17App    0.472809    37Ap     0.493428    38Ap     0.496551  
      18App    0.499313    39Ap     0.519052    40Ap     0.521504  
      19App    0.530710    41Ap     0.535334    20App    0.541017  
      42Ap     0.547457    43Ap     0.559994    21App    0.560507  
      44Ap     0.569617    45Ap     0.575668    46Ap     0.591454  
      22App    0.595369    47Ap     0.608002    48Ap     0.626314  
      49Ap     0.629803    23App    0.630322    50Ap     0.640955  
      51Ap     0.649038    24App    0.673687    52Ap     0.678995  
      53Ap     0.689530    54Ap     0.709548    25App    0.710391  
      55Ap     0.712829    26App    0.718238    56Ap     0.722860  
      27App    0.726292    28App    0.728692    57Ap     0.736648  
      58Ap     0.742745    29App    0.756794    59Ap     0.768270  
      30App    0.776151    60Ap     0.779586    61Ap     0.786434  
      31App    0.795695    62Ap     0.801086    63Ap     0.810325  
      64Ap     0.839650    65Ap     0.856914    32App    0.859272  
      66Ap     0.876144    67Ap     0.888343    68Ap     0.894355  
      33App    0.905264    34App    0.917365    69Ap     0.925301  
      70Ap     0.955550    71Ap     0.965624    35App    0.993248  
      72Ap     1.005888    73Ap     1.018994    74Ap     1.049656  
      75Ap     1.059474    76Ap     1.092505    77Ap     1.096101  
      78Ap     1.118644    36App    1.119566    79Ap     1.192320  
      80Ap     1.222927    81Ap     1.299140    37App    1.319415  
      82Ap     1.342396    38App    1.371785    83Ap     1.375824  
      39App    1.386992    84Ap     1.387007    40App    1.387237  
      85Ap     1.388476    41App    1.392918    86Ap     1.398131  
      42App    1.412584    87Ap     1.422255    88Ap     1.432403  
      89Ap     1.437890    43App    1.444573    90Ap     1.466001  
      44App    1.486664    91Ap     1.491953    45App    1.494179  
      92Ap     1.508006    93Ap     1.514886    46App    1.521431  
      94Ap     1.535851    95Ap     1.568070    96Ap     1.582434  
      47App    1.584590    97Ap     1.592992    48App    1.608393  
      98Ap     1.614316    99Ap     1.643773    49App    1.648282  
     100Ap     1.650212    50App    1.672248   101Ap     1.682304  
     102Ap     1.698891    51App    1.699776   103Ap     1.702506  
      52App    1.704891   104Ap     1.713261   105Ap     1.723055  
      53App    1.739174   106Ap     1.742446   107Ap     1.769627  
     108Ap     1.787764    54App    1.794930   109Ap     1.810253  
     110Ap     1.833603   111Ap     1.847632   112Ap     1.857723  
      55App    1.892677   113Ap     1.896696   114Ap     1.926031  
      56App    1.931457   115Ap     1.946342    57App    2.014848  
     116Ap     2.028371    58App    2.029664   117Ap     2.032541  
      59App    2.038434   118Ap     2.051916   119Ap     2.059371  
     120Ap     2.107972   121Ap     2.130053    60App    2.151380  
     122Ap     2.165033   123Ap     2.222005    61App    2.231557  
     124Ap     2.239645    62App    2.262944   125Ap     2.372628  
     126Ap     2.393663    63App    2.456460   127Ap     2.463884  
      64App    2.474931   128Ap     2.494035   129Ap     2.554767  
     130Ap     2.578452   131Ap     2.600851    65App    2.676479  
     132Ap     2.690676    66App    2.750524   133Ap     2.788059  
     134Ap     2.855875   135Ap     2.939272   136Ap     2.975085  
     137Ap     3.132353   138Ap     3.185855   139Ap     3.188707  
     140Ap     3.306885   141Ap     3.348013   142Ap     3.549240  
     143Ap     3.597802    67App    3.696895   144Ap     3.731978  
      68App    3.749020   145Ap     3.749039    69App    3.749122  
     146Ap     3.750566    70App    3.751495   147Ap     3.759005  
      71App    3.775871   148Ap     3.789794    72App    3.828876  
     149Ap     3.901007    73App    3.904217    74App    3.939535  
      75App    3.950827   150Ap     3.964016    76App    3.982058  
      77App    3.991668   151Ap     4.030897    78App    4.091288  
      79App    4.095352   152Ap     4.107186   153Ap     4.118857  
     154Ap     4.140267   155Ap     4.204201    80App    4.248437  
     156Ap     4.249563   157Ap     4.266827   158Ap     4.292189  
     159Ap     4.314898    81App    4.323725    82App    4.395098  
     160Ap     4.410121    83App    4.431120   161Ap     4.454172  
      84App    4.467499   162Ap     4.476543   163Ap     4.526144  
      85App    4.559887   164Ap     4.562776   165Ap     4.614770  
      86App    4.659486   166Ap     4.665925    87App    4.667361  
     167Ap     4.685662    88App    4.700647   168Ap     4.707694  
      89App    4.733200   169Ap     4.749566    90App    4.766753  
      91App    4.779329   170Ap     4.784495   171Ap     4.805040  
     172Ap     4.819517    92App    4.860757   173Ap     4.862751  
     174Ap     4.875116    93App    4.882647    94App    4.901001  
     175Ap     4.913940    95App    4.920542    96App    4.926741  
     176Ap     4.939648    97App    4.952560   177Ap     4.954657  
     178Ap     4.960819   179Ap     4.972007    98App    4.972041  
      99App    4.992239   180Ap     5.013578   181Ap     5.051365  
     182Ap     5.059977   100App    5.084875   183Ap     5.097429  
     184Ap     5.112480   101App    5.136192   185Ap     5.152514  
     102App    5.194575   186Ap     5.214047   187Ap     5.261158  
     188Ap     5.268741   103App    5.295804   189Ap     5.314285  
     190Ap     5.339770   191Ap     5.380842   192Ap     5.450847  
     193Ap     5.485452   104App    5.503792   194Ap     5.514796  
     195Ap     5.568721   196Ap     5.601001   197Ap     5.638002  
     198Ap     5.701854   199Ap     5.804125   200Ap     5.861471  
     201Ap     5.889802   202Ap     5.931766   203Ap     5.968518  
     105App    5.989415   204Ap     6.105504   106App    6.107715  
     205Ap     6.221244   206Ap     6.237688   107App    6.258858  
     108App    6.339497   207Ap     6.374323   109App    6.411186  
     110App    6.477799   111App    6.510732   208Ap     6.513964  
     112App    6.548546   209Ap     6.588639   113App    6.639417  
     210Ap     6.644900   114App    6.788903   211Ap     6.796917  
     212Ap     6.811593   115App    6.826987   213Ap     6.957929  
     214Ap     7.003804   116App    7.081620   215Ap     7.133028  
     216Ap     7.159039   117App    7.241877   118App    7.334355  
     217Ap     7.349088   119App    7.359250   120App    7.405602  
     121App    7.456106   122App    7.461483   218Ap     7.480227  
     123App    7.554021   124App    7.602106   219Ap     7.628815  
     220Ap     7.711571   125App    7.766094   221Ap     7.871267  
     126App    7.914967   222Ap     7.942108   223Ap     7.978839  
     224Ap     8.080386   225Ap     8.132429   226Ap     8.204769  
     227Ap     8.354297   228Ap     8.408192   229Ap     8.722774  
     230Ap     8.776095   231Ap     8.860593   232Ap     8.898908  
     233Ap     8.967277   234Ap     9.478384   235Ap     9.499930  
     236Ap     9.553720   237Ap     9.604915   238Ap     9.838679  
     239Ap     9.869082   240Ap    11.496772   241Ap    11.701770  
     242Ap    14.978472   243Ap    15.019661   244Ap    15.386262  
     127App   35.497800   245Ap    35.502304   246Ap    35.543334  
     247Ap    43.741429   248Ap    67.401724   249Ap    67.576624  
     250Ap    94.731099   251Ap    94.800067   252Ap    95.273774  
     253Ap   118.950125  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74368782601385

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6356053784802498
    Two-Electron Energy =                 227.8919175524663956
    Total Energy =                       -296.7436878260138542



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -89.4145      Y:   279.6181      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    92.9919      Y:  -290.8049      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.5774      Y:   -11.1868      Z:     0.0000     Total:    11.7449

  Dipole Moment: [D]
     X:     9.0929      Y:   -28.4341      Z:     0.0000     Total:    29.8526


*** tstop() called on g1 at Wed Mar 13 13:13:35 2019
Module time:
	user time   =      80.22 seconds =       1.34 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =         29 seconds =       0.48 minutes
Total time:
	user time   =    6123.82 seconds =     102.06 minutes
	system time =      66.14 seconds =       1.10 minutes
	total time  =       2200 seconds =      36.67 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:13:35 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7436878260138542 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2117175159344018 [Eh]
	 Opposite-Spin Energy      =      -0.3803978381747941 [Eh]
	 Correlation Energy        =      -0.5921153541091959 [Eh]
	 Total Energy              =    -297.3358031801230368 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705725053114673 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4564774058097529 [Eh]
	 SCS Correlation Energy    =      -0.5270499111212202 [Eh]
	 SCS Total Energy          =    -297.2707377371350503 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:13:39 2019
Module time:
	user time   =      10.12 seconds =       0.17 minutes
	system time =       0.32 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6133.94 seconds =     102.23 minutes
	system time =      66.46 seconds =       1.11 minutes
	total time  =       2204 seconds =      36.73 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33580318012304)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:13:39 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.892643845741     5.918700888047     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28445  B =      0.00336  C =      0.00332 [cm^-1]
  Rotational constants: A =   8527.59095  B =    100.62011  C =     99.51143 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7791122203E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127047184273   -2.41091e+02   8.32210e-02 
   @DF-RHF iter   1:  -243.22960220400859   -2.13833e+00   1.04915e-02 
   @DF-RHF iter   2:  -243.36107478035413   -1.31473e-01   4.31851e-03 DIIS
   @DF-RHF iter   3:  -243.38497290382281   -2.38981e-02   1.01175e-03 DIIS
   @DF-RHF iter   4:  -243.38724102428509   -2.26812e-03   2.55721e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38741750684568   -1.76483e-04   8.29871e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38741750869181   -1.84613e-09   4.56607e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792117     3Ap   -15.791978  
       4Ap   -11.601079     5Ap   -11.447495     6Ap    -1.525461  
       7Ap    -1.389838     8Ap    -1.375724     9Ap    -1.136076  
      10Ap    -1.037860    11Ap    -0.979943    12Ap    -0.940648  
      13Ap    -0.865169    14Ap    -0.861586     1App   -0.827971  
      15Ap    -0.801284     2App   -0.746794    16Ap    -0.727888  
       3App   -0.623848     4App   -0.594412  

    Virtual:                                                              

      17Ap    -0.020730     5App    0.006778    18Ap     0.015109  
      19Ap     0.022958    20Ap     0.053401    21Ap     0.067054  
      22Ap     0.092458    23Ap     0.114404     6App    0.116608  
      24Ap     0.120478     7App    0.164779    25Ap     0.166407  
      26Ap     0.171571    27Ap     0.202716    28Ap     0.223226  
      29Ap     0.315695    30Ap     0.325597    31Ap     0.368783  
       8App    0.470428    32Ap     0.496679    33Ap     0.519790  
       9App    0.533820    34Ap     0.545151    35Ap     0.564775  
      36Ap     0.575867    37Ap     0.696969    38Ap     0.701701  
      10App    0.723508    39Ap     0.725598    40Ap     0.742684  
      41Ap     0.775444    42Ap     0.786998    11App    0.817742  
      12App    0.839293    43Ap     0.849655    44Ap     0.884580  
      45Ap     0.912353    13App    0.927059    46Ap     0.935221  
      47Ap     0.944026    14App    0.980140    48Ap     0.980379  
      15App    0.982507    49Ap     0.982523    50Ap     0.992625  
      16App    1.083685    51Ap     1.085996    52Ap     1.092170  
      53Ap     1.117657    54Ap     1.134094    55Ap     1.195053  
      17App    1.219657    18App    1.288372    56Ap     1.297735  
      19App    1.300203    20App    1.378072    21App    1.397814  
      57Ap     1.404422    58Ap     1.434617    59Ap     1.514964  
      22App    1.618360    23App    1.666595    60Ap     1.744031  
      61Ap     1.786297    24App    1.849555    62Ap     1.882361  
      25App    1.891278    63Ap     1.927683    26App    1.939905  
      64Ap     1.952806    65Ap     1.976001    66Ap     2.001474  
      67Ap     2.012893    27App    2.066014    68Ap     2.093481  
      69Ap     2.106256    70Ap     2.164602    71Ap     2.270077  
      72Ap     2.330419    73Ap     2.419172    28App    2.423635  
      74Ap     2.431200    75Ap     2.501309    76Ap     2.561509  
      29App    2.595258    77Ap     2.633087    30App    2.652803  
      31App    2.686291    32App    2.778284    78Ap     2.801491  
      33App    2.927554    34App    2.972888    79Ap     3.067784  
      35App    3.115648    80Ap     3.138269    81Ap     3.164621  
      82Ap     3.182305    83Ap     3.259101    84Ap     3.343125  
      85Ap     3.386086    86Ap     3.419583    87Ap     3.809474  
      88Ap     3.872776    36App    7.732233    89Ap     7.733635  
      90Ap     7.756018    91Ap     9.158570    37App   10.163665  
      92Ap    10.163716    38App   10.164126    93Ap    10.164127  
      94Ap    10.167251    39App   53.946624    95Ap    53.952387  
      96Ap    54.045538    97Ap   128.353657  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741750869181

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388675011991836
    Two-Electron Energy =                 266.1084181081800466
    Total Energy =                       -243.3874175086917830


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.892643845741     5.918700888047     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28445  B =      0.00336  C =      0.00332 [cm^-1]
  Rotational constants: A =   8527.59095  B =    100.62011  C =     99.51143 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4746136425E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52201757769717   -2.43522e+02   1.33665e-02 
   @DF-RHF iter   1:  -243.66289788115961   -1.40880e-01   4.22616e-04 
   @DF-RHF iter   2:  -243.66383433868981   -9.36458e-04   7.48928e-05 DIIS
   @DF-RHF iter   3:  -243.66389808250096   -6.37438e-05   2.75969e-05 DIIS
   @DF-RHF iter   4:  -243.66390755887434   -9.47637e-06   7.09513e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66390858238015   -1.02351e-06   1.55120e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66390858238000    1.42109e-13   6.04272e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789515     2Ap   -15.789432     3Ap   -15.787258  
       4Ap   -11.595722     5Ap   -11.440114     6Ap    -1.535206  
       7Ap    -1.400469     8Ap    -1.387147     9Ap    -1.142974  
      10Ap    -1.041996    11Ap    -0.976964    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826240  
      15Ap    -0.797593     2App   -0.745550    16Ap    -0.727186  
       3App   -0.622279     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084881    18Ap    -0.056333    19Ap    -0.054709  
       5App   -0.036888    20Ap    -0.034969    21Ap    -0.024143  
      22Ap    -0.012904     6App   -0.011417    23Ap    -0.009353  
      24Ap     0.001255     7App    0.017411    25Ap     0.033067  
      26Ap     0.041695     8App    0.046464    27Ap     0.047222  
      28Ap     0.058570     9App    0.060228    10App    0.076751  
      29Ap     0.079680    30Ap     0.093597    11App    0.097123  
      31Ap     0.100445    32Ap     0.111770    12App    0.118600  
      33Ap     0.121794    13App    0.127509    34Ap     0.134489  
      35Ap     0.138578    36Ap     0.148334    14App    0.148651  
      37Ap     0.149771    15App    0.151175    38Ap     0.166958  
      39Ap     0.171847    40Ap     0.180717    16App    0.181689  
      41Ap     0.184267    17App    0.195687    42Ap     0.197353  
      43Ap     0.201734    44Ap     0.223492    45Ap     0.228109  
      18App    0.233570    46Ap     0.246953    19App    0.254994  
      47Ap     0.258604    48Ap     0.266507    20App    0.274125  
      49Ap     0.274297    50Ap     0.278919    51Ap     0.304502  
      21App    0.307057    52Ap     0.315840    53Ap     0.323585  
      22App    0.335871    54Ap     0.340073    23App    0.341997  
      55Ap     0.356608    56Ap     0.359340    57Ap     0.371265  
      58Ap     0.379314    24App    0.381857    59Ap     0.391770  
      60Ap     0.404279    25App    0.407560    61Ap     0.418210  
      62Ap     0.419193    63Ap     0.431976    64Ap     0.442003  
      26App    0.442569    65Ap     0.445449    66Ap     0.463994  
      27App    0.477379    67Ap     0.479853    68Ap     0.513984  
      28App    0.514122    69Ap     0.530600    29App    0.544132  
      70Ap     0.555249    30App    0.564365    71Ap     0.576957  
      31App    0.592334    72Ap     0.594051    32App    0.610549  
      33App    0.617500    73Ap     0.619338    74Ap     0.619809  
      34App    0.623706    75Ap     0.629158    76Ap     0.634705  
      77Ap     0.653001    35App    0.654441    78Ap     0.677778  
      79Ap     0.688677    80Ap     0.704707    81Ap     0.721026  
      82Ap     0.741131    36App    0.741390    37App    0.758025  
      83Ap     0.763609    84Ap     0.777158    85Ap     0.782290  
      38App    0.786227    86Ap     0.803707    87Ap     0.824904  
      88Ap     0.865897    89Ap     0.888130    90Ap     0.905926  
      39App    0.927885    91Ap     0.933702    92Ap     0.950612  
      40App    0.961152    93Ap     0.969749    94Ap     0.975405  
      41App    0.980640    95Ap     1.003994    96Ap     1.023444  
      97Ap     1.041743    42App    1.054946    98Ap     1.064132  
      43App    1.065486    44App    1.088958    99Ap     1.100694  
      45App    1.110608   100Ap     1.132082   101Ap     1.157613  
      46App    1.166377   102Ap     1.173785   103Ap     1.205301  
      47App    1.206617    48App    1.239315   104Ap     1.242007  
     105Ap     1.282832    49App    1.288473   106Ap     1.300965  
     107Ap     1.333094    50App    1.367459   108Ap     1.372047  
     109Ap     1.378763   110Ap     1.403616   111Ap     1.446527  
     112Ap     1.462257   113Ap     1.500950   114Ap     1.512854  
      51App    1.514261    52App    1.548553   115Ap     1.568470  
     116Ap     1.598276   117Ap     1.619793   118Ap     1.633796  
      53App    1.640066   119Ap     1.665433    54App    1.677966  
      55App    1.714924   120Ap     1.736129   121Ap     1.840468  
      56App    1.849893    57App    1.863845   122Ap     1.867344  
      58App    1.874194    59App    1.875724   123Ap     1.875736  
     124Ap     1.876908    60App    1.879167   125Ap     1.896117  
      61App    1.897868   126Ap     1.910934   127Ap     1.931064  
     128Ap     1.943334   129Ap     1.950516    62App    1.978374  
     130Ap     1.989755   131Ap     1.994503   132Ap     2.004438  
     133Ap     2.041573   134Ap     2.100454    63App    2.174442  
      64App    2.209978   135Ap     2.210543    65App    2.214772  
     136Ap     2.223042   137Ap     2.245765   138Ap     2.264448  
     139Ap     2.310654   140Ap     2.383683   141Ap     2.410685  
     142Ap     2.450012   143Ap     2.529284    66App    2.548687  
      67App    2.602059   144Ap     2.624577    68App    2.688955  
     145Ap     2.766077   146Ap     2.802817   147Ap     2.835802  
     148Ap     2.879926    69App    2.883832   149Ap     2.900683  
     150Ap     2.926299   151Ap     2.970761    70App    2.991983  
      71App    3.001754   152Ap     3.027900   153Ap     3.045351  
      72App    3.066274   154Ap     3.070916    73App    3.138151  
     155Ap     3.156932    74App    3.157904    75App    3.186215  
     156Ap     3.208148   157Ap     3.239944   158Ap     3.263403  
      76App    3.283573   159Ap     3.285623    77App    3.294768  
      78App    3.300390    79App    3.325515   160Ap     3.326545  
     161Ap     3.337234    80App    3.351288   162Ap     3.361810  
     163Ap     3.415676   164Ap     3.426431   165Ap     3.463868  
      81App    3.486776    82App    3.521865   166Ap     3.546283  
     167Ap     3.565387   168Ap     3.585447    83App    3.589498  
      84App    3.629044   169Ap     3.638369    85App    3.657546  
     170Ap     3.665105   171Ap     3.691924    86App    3.735249  
     172Ap     3.740457   173Ap     3.801333    87App    3.822413  
     174Ap     3.875893    88App    3.901448   175Ap     3.930606  
      89App    3.932695   176Ap     3.948912    90App    4.017847  
     177Ap     4.035446    91App    4.042535   178Ap     4.048210  
     179Ap     4.091648   180Ap     4.111156    92App    4.124471  
     181Ap     4.148709    93App    4.179304   182Ap     4.205386  
      94App    4.206287    95App    4.215619   183Ap     4.222585  
      96App    4.240316   184Ap     4.240386   185Ap     4.273654  
      97App    4.288777   186Ap     4.307470    98App    4.346113  
     187Ap     4.360117    99App    4.387725   188Ap     4.429201  
     189Ap     4.430803   100App    4.454008   190Ap     4.464210  
     191Ap     4.504251   192Ap     4.530623   193Ap     4.561895  
     194Ap     4.578131   195Ap     4.606019   196Ap     4.629762  
     101App    4.671073   197Ap     4.713244   198Ap     4.822991  
     199Ap     4.868045   200Ap     4.917329   201Ap     4.943072  
     202Ap     4.944636   102App    4.966330   103App    4.982464  
     203Ap     4.991157   104App    5.014263   204Ap     5.026930  
     105App    5.039707   106App    5.077235   205Ap     5.108483  
     107App    5.143637   108App    5.201969   206Ap     5.242236  
     109App    5.270910   207Ap     5.273113   208Ap     5.337778  
     209Ap     5.384628   110App    5.394068   111App    5.398928  
     210Ap     5.456230   211Ap     5.495637   112App    5.515930  
     212Ap     5.555023   213Ap     5.566902   113App    5.571187  
     114App    5.610291   214Ap     5.633372   215Ap     5.671957  
     115App    5.744053   216Ap     5.773766   116App    5.795269  
     217Ap     5.819334   117App    5.851009   118App    5.866762  
     218Ap     5.884083   219Ap     5.939704   220Ap     5.989549  
     119App    6.012908   221Ap     6.032920   120App    6.085124  
     222Ap     6.106623   223Ap     6.150337   224Ap     6.169289  
     225Ap     6.317797   226Ap     6.441838   227Ap     6.600220  
     228Ap     6.734397   229Ap     6.814202   230Ap     6.969594  
     231Ap     7.051572   232Ap     7.127605   233Ap     7.168806  
     234Ap     7.318517   121App   10.039645   235Ap    10.044852  
     236Ap    10.090706   122App   10.097639   123App   10.098006  
     237Ap    10.098012   124App   10.099023   238Ap    10.099723  
     239Ap    10.104336   240Ap    10.120865   125App   12.576052  
     241Ap    12.576626   126App   12.582327   242Ap    12.591961  
     243Ap    12.627962   244Ap    16.921200   245Ap    24.413785  
     246Ap    24.734239   247Ap    34.012330   248Ap    34.082173  
     249Ap    34.532191   127App   84.030908   250Ap    84.036237  
     251Ap    84.084479   252Ap    88.099942   253Ap   288.905267  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390858238000

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988237121064003
    Two-Electron Energy =                 266.3918832453990717
    Total Energy =                       -243.6639085823799746



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g1 at Wed Mar 13 13:14:12 2019
Module time:
	user time   =      91.02 seconds =       1.52 minutes
	system time =       0.74 seconds =       0.01 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    6224.96 seconds =     103.75 minutes
	system time =      67.20 seconds =       1.12 minutes
	total time  =       2237 seconds =      37.28 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:14:12 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639085823800031 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392772397846689 [Eh]
	 Opposite-Spin Energy      =      -0.8067219060205432 [Eh]
	 Correlation Energy        =      -1.0459991458052120 [Eh]
	 Total Energy              =    -244.7099077281852146 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797590799282230 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680662872246517 [Eh]
	 SCS Correlation Energy    =      -1.0478253671528748 [Eh]
	 SCS Total Energy          =    -244.7117339495328849 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:14:17 2019
Module time:
	user time   =      11.09 seconds =       0.18 minutes
	system time =       0.38 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6236.06 seconds =     103.93 minutes
	system time =      67.58 seconds =       1.13 minutes
	total time  =       2242 seconds =      37.37 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70990772818521)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:14:17 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.892643845741     5.918700888047     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28445  B =      0.00336  C =      0.00332 [cm^-1]
  Rotational constants: A =   8527.59095  B =    100.62011  C =     99.51143 [MHz]
  Nuclear repulsion =  282.276564811394678

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7791122203E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41595391528017   -2.88416e+02   2.45827e-01 
   @DF-RHF iter   1:  -422.99900000780906   -1.34583e+02   2.47552e-01 
   @DF-RHF iter   2:  -411.99797017143595    1.10010e+01   2.03616e-01 DIIS
   @DF-RHF iter   3:  -496.02474822657302   -8.40268e+01   1.36537e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -465.72521202078406    3.02995e+01   1.01685e-01 DIIS
   @DF-RHF iter   5:  -516.29021314714578   -5.05650e+01   7.91487e-02 DIIS
   @DF-RHF iter   6:  -532.04999005537422   -1.57598e+01   4.18723e-02 DIIS
   @DF-RHF iter   7:  -539.73566526947366   -7.68568e+00   1.71879e-02 DIIS
   @DF-RHF iter   8:  -540.16505036860156   -4.29385e-01   5.17193e-03 DIIS
   @DF-RHF iter   9:  -540.19957891568163   -3.45285e-02   2.64887e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.21416622993661   -1.45873e-02   5.40871e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.21418367190188   -1.74420e-05   2.42566e-07 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -540.21418367222486   -3.22984e-10   1.96466e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.704721     2Ap   -15.694762     3Ap   -15.685056  
       4Ap   -11.504148     5Ap   -11.372965     6Ap    -7.539845  
       7Ap    -5.388988     8Ap    -5.387852     1App   -5.387743  
       9Ap    -2.082538    10Ap    -2.082177     2App   -2.082064  
       3App   -2.080889    11Ap    -2.080887    12Ap    -1.429638  
      13Ap    -1.297139    14Ap    -1.273711    15Ap    -1.053251  
      16Ap    -0.943998    17Ap    -0.883414    18Ap    -0.839931  
      19Ap    -0.767881    20Ap    -0.759048     4App   -0.740546  
      21Ap    -0.715797    22Ap    -0.685660     5App   -0.660090  
      23Ap    -0.652851     6App   -0.521937     7App   -0.504849  
      24Ap    -0.208960    25Ap    -0.205635     8App   -0.205204  

    Virtual:                                                              

      26Ap     0.078206     9App    0.101663    27Ap     0.104714  
      28Ap     0.132960    29Ap     0.157386    30Ap     0.181412  
      10App    0.189418    31Ap     0.192471    32Ap     0.218981  
      33Ap     0.269274    34Ap     0.315550    35Ap     0.408736  
      36Ap     0.420341    37Ap     0.462573    11App    0.547370  
      38Ap     0.571833    39Ap     0.584347    40Ap     0.609541  
      12App    0.625221    41Ap     0.638867    42Ap     0.660589  
      43Ap     0.684324    44Ap     0.721810    13App    0.723630  
      45Ap     0.732439    46Ap     0.775453    47Ap     0.780166  
      48Ap     0.781668    49Ap     0.787741    14App    0.787855  
      50Ap     0.789856    15App    0.789861    16App    0.797677  
      51Ap     0.818577    52Ap     0.824245    53Ap     0.874015  
      54Ap     0.904632    17App    0.917453    18App    0.938834  
      55Ap     0.979291    56Ap     1.003261    19App    1.015554  
      57Ap     1.037680    58Ap     1.049442    59Ap     1.195673  
      60Ap     1.215703    61Ap     1.289450    20App    1.298227  
      21App    1.388674    62Ap     1.392907    22App    1.409321  
      23App    1.476836    24App    1.494623    63Ap     1.495510  
      64Ap     1.532629    65Ap     1.595410    25App    1.690850  
      26App    1.748533    66Ap     1.842388    67Ap     1.891684  
      27App    1.934541    68Ap     1.963175    28App    1.982705  
      69Ap     2.021368    70Ap     2.043917    29App    2.044655  
      71Ap     2.063884    72Ap     2.101228    73Ap     2.107133  
      30App    2.146967    74Ap     2.180966    75Ap     2.203276  
      76Ap     2.253009    77Ap     2.364669    78Ap     2.411560  
      31App    2.500720    79Ap     2.527388    80Ap     2.530460  
      81Ap     2.588686    82Ap     2.650680    32App    2.691402  
      83Ap     2.729215    33App    2.755398    34App    2.786624  
      35App    2.865889    84Ap     2.879630    36App    3.018979  
      37App    3.070545    85Ap     3.148950    38App    3.194871  
      86Ap     3.218913    87Ap     3.257727    88Ap     3.285248  
      89Ap     3.356508    90Ap     3.450211    91Ap     3.487398  
      92Ap     3.511318    93Ap     3.906936    94Ap     3.972510  
      39App   19.323726    95Ap    19.327011    96Ap    19.379945  
      97Ap    56.548537  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.21418367222486

   => Energetics <=

    Nuclear Repulsion Energy =            282.2765648113946781
    One-Electron Energy =               -1408.1331477597175308
    Two-Electron Energy =                 585.6423992760978763
    Total Energy =                       -540.2141836722248627


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.892643845741     5.918700888047     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28445  B =      0.00336  C =      0.00332 [cm^-1]
  Rotational constants: A =   8527.59095  B =    100.62011  C =     99.51143 [MHz]
  Nuclear repulsion =  282.276564811394678

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4746136425E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.35324643141735   -5.40353e+02   1.34252e-02 
   @DF-RHF iter   1:  -540.50627919098133   -1.53033e-01   4.53539e-04 
   @DF-RHF iter   2:  -540.50811008709297   -1.83090e-03   9.14820e-05 DIIS
   @DF-RHF iter   3:  -540.50826940184845   -1.59315e-04   3.66969e-05 DIIS
   @DF-RHF iter   4:  -540.50828992358618   -2.05217e-05   9.90423e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.50829306772846   -3.14414e-06   1.08966e-08 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -540.50829306773096   -2.50111e-12   1.20567e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.700476     2Ap   -15.689379     3Ap   -15.679634  
       4Ap   -11.497734     5Ap   -11.363760     6Ap    -7.566883  
       7Ap    -5.415528     8Ap    -5.414849     1App   -5.414773  
       9Ap    -2.109485    10Ap    -2.109253     2App   -2.109168  
       3App   -2.108404    11Ap    -2.108402    12Ap    -1.438203  
      13Ap    -1.306718    14Ap    -1.284037    15Ap    -1.058819  
      16Ap    -0.946958    17Ap    -0.879344    18Ap    -0.836410  
      19Ap    -0.763842    20Ap    -0.755470     4App   -0.737608  
      21Ap    -0.710668    22Ap    -0.708904     5App   -0.657125  
      23Ap    -0.650205     6App   -0.519656     7App   -0.501760  
      24Ap    -0.229734    25Ap    -0.226565     8App   -0.226186  

    Virtual:                                                              

      26Ap     0.003465    27Ap     0.026542    28Ap     0.045339  
      29Ap     0.070054    30Ap     0.074278     9App    0.076823  
      10App    0.089593    31Ap     0.098390    11App    0.105297  
      32Ap     0.109266    33Ap     0.123289    12App    0.125449  
      34Ap     0.138296    35Ap     0.143335    36Ap     0.151386  
      13App    0.157868    37Ap     0.167853    14App    0.182323  
      38Ap     0.186563    15App    0.200000    39Ap     0.201714  
      40Ap     0.202519    41Ap     0.214660    16App    0.231784  
      42Ap     0.235317    43Ap     0.245360    44Ap     0.249623  
      45Ap     0.252938    17App    0.253180    18App    0.256708  
      46Ap     0.270272    19App    0.273480    47Ap     0.273604  
      48Ap     0.289832    49Ap     0.291630    20App    0.298943  
      50Ap     0.311904    51Ap     0.317513    21App    0.326231  
      52Ap     0.327093    22App    0.330299    53Ap     0.339487  
      54Ap     0.352460    55Ap     0.357978    23App    0.362039  
      56Ap     0.362697    24App    0.385699    57Ap     0.394012  
      58Ap     0.401568    59Ap     0.404837    60Ap     0.411498  
      25App    0.415075    26App    0.424129    61Ap     0.432407  
      62Ap     0.435337    27App    0.452968    63Ap     0.455519  
      64Ap     0.469216    65Ap     0.471416    28App    0.478435  
      66Ap     0.484879    67Ap     0.494939    68Ap     0.504341  
      29App    0.508170    69Ap     0.509595    70Ap     0.519096  
      30App    0.528948    71Ap     0.531922    72Ap     0.548001  
      73Ap     0.550116    74Ap     0.569012    31App    0.572930  
      75Ap     0.602946    76Ap     0.607375    32App    0.610926  
      77Ap     0.618838    33App    0.623342    78Ap     0.626475  
      34App    0.628213    79Ap     0.636421    35App    0.643062  
      80Ap     0.653929    36App    0.664397    81Ap     0.674839  
      82Ap     0.697563    83Ap     0.705591    37App    0.706898  
      84Ap     0.729573    38App    0.736676    85Ap     0.771526  
      86Ap     0.794763    87Ap     0.807831    39App    0.821847  
      88Ap     0.825708    89Ap     0.847314    40App    0.855489  
      90Ap     0.863212    91Ap     0.871537    41App    0.872642  
      92Ap     0.878131    93Ap     0.910501    94Ap     0.927835  
      95Ap     0.963784    96Ap     0.983891    97Ap     0.999652  
      42App    1.014710    98Ap     1.030983    99Ap     1.045292  
      43App    1.052576   100Ap     1.068975    44App    1.077869  
     101Ap     1.084263   102Ap     1.101077   103Ap     1.125521  
     104Ap     1.141227    45App    1.146177   105Ap     1.158464  
      46App    1.160286    47App    1.174242    48App    1.195248  
     106Ap     1.222241   107Ap     1.231784   108Ap     1.261623  
      49App    1.262951   109Ap     1.284651    50App    1.285189  
      51App    1.287035   110Ap     1.287073    52App    1.288439  
     111Ap     1.290779   112Ap     1.303592    53App    1.306242  
     113Ap     1.313970    54App    1.330232   114Ap     1.357023  
      55App    1.373950   115Ap     1.386997   116Ap     1.393592  
     117Ap     1.432614    56App    1.456154   118Ap     1.461968  
     119Ap     1.480752   120Ap     1.496396   121Ap     1.542220  
     122Ap     1.572612    57App    1.596643   123Ap     1.598436  
     124Ap     1.607186   125Ap     1.608083    58App    1.620487  
      59App    1.644886   126Ap     1.653758   127Ap     1.675575  
     128Ap     1.701525   129Ap     1.713248   130Ap     1.717683  
      60App    1.722840   131Ap     1.758404    61App    1.773532  
      62App    1.800801   132Ap     1.814433    63App    1.929392  
     133Ap     1.930200   134Ap     1.932601    64App    1.934164  
      65App    1.949742   135Ap     1.960008    66App    1.986545  
     136Ap     1.993966   137Ap     2.019731   138Ap     2.034839  
      67App    2.071497   139Ap     2.081920   140Ap     2.087254  
     141Ap     2.103012   142Ap     2.135069   143Ap     2.203938  
      68App    2.256573   144Ap     2.334457   145Ap     2.405255  
     146Ap     2.477820   147Ap     2.508305   148Ap     2.545481  
     149Ap     2.618078    69App    2.652292    70App    2.702070  
     150Ap     2.709329    71App    2.775898   151Ap     2.868322  
     152Ap     2.893034   153Ap     2.939620    72App    2.963063  
     154Ap     2.974498   155Ap     2.995458   156Ap     3.006500  
     157Ap     3.058638    73App    3.069315    74App    3.096131  
     158Ap     3.121779   159Ap     3.138334    75App    3.160111  
     160Ap     3.169614    76App    3.219233    77App    3.241474  
     161Ap     3.252319    78App    3.279661   162Ap     3.295785  
     163Ap     3.336482   164Ap     3.355499    79App    3.374779  
     165Ap     3.379850    80App    3.391740    81App    3.400619  
     166Ap     3.421209    82App    3.426302   167Ap     3.436099  
      83App    3.451229   168Ap     3.456914   169Ap     3.505332  
     170Ap     3.517489   171Ap     3.555174    84App    3.562802  
      85App    3.620785   172Ap     3.645157    86App    3.647224  
      87App    3.648100   173Ap     3.648104   174Ap     3.648848  
      88App    3.649576   175Ap     3.656738   176Ap     3.661340  
     177Ap     3.681584    89App    3.687111   178Ap     3.689277  
      90App    3.716858   179Ap     3.731294    91App    3.738036  
     180Ap     3.755417   181Ap     3.783720    92App    3.820301  
     182Ap     3.832469   183Ap     3.891973    93App    3.916833  
     184Ap     3.959588    94App    4.002893   185Ap     4.021073  
      95App    4.034667   186Ap     4.037852    96App    4.106288  
     187Ap     4.132560   188Ap     4.141067    97App    4.147215  
     189Ap     4.185653    98App    4.216524   190Ap     4.246951  
      99App    4.263059   191Ap     4.298909   100App    4.305965  
     192Ap     4.306325   101App    4.318907   193Ap     4.328985  
     102App    4.347427   103App    4.378728   194Ap     4.379647  
     195Ap     4.411528   104App    4.439000   196Ap     4.459666  
     105App    4.475724   197Ap     4.519701   198Ap     4.524954  
     106App    4.532806   199Ap     4.552045   200Ap     4.601870  
     201Ap     4.628011   202Ap     4.654338   203Ap     4.669393  
     204Ap     4.697600   205Ap     4.716088   107App    4.750090  
     206Ap     4.813983   207Ap     4.863196   208Ap     4.912723  
     209Ap     4.960628   210Ap     5.002769   211Ap     5.037598  
     212Ap     5.048806   108App    5.069095   109App    5.082603  
     213Ap     5.087469   110App    5.105967   214Ap     5.124361  
     111App    5.130908   112App    5.181648   215Ap     5.205220  
     113App    5.236638   114App    5.288465   216Ap     5.334760  
     115App    5.353306   217Ap     5.367797   218Ap     5.435459  
     219Ap     5.470935   116App    5.489527   117App    5.492512  
     220Ap     5.543157   221Ap     5.586813   118App    5.607585  
     222Ap     5.645190   119App    5.648224   223Ap     5.663357  
     120App    5.699641   224Ap     5.717720   225Ap     5.763015  
     121App    5.843997   226Ap     5.866444   122App    5.894274  
     227Ap     5.914303   123App    5.934777   124App    5.964161  
     228Ap     5.971313   229Ap     6.042571   230Ap     6.083920  
     125App    6.114908   231Ap     6.130837   126App    6.182093  
     232Ap     6.198010   233Ap     6.243630   234Ap     6.272633  
     235Ap     6.416920   236Ap     6.535343   237Ap     6.698103  
     238Ap     6.833369   239Ap     6.916069   240Ap     7.071525  
     241Ap     7.153762   242Ap     7.228429   243Ap     7.272425  
     244Ap     7.418481   245Ap    24.511123   246Ap    24.811316  
     247Ap    34.113290   248Ap    34.178842   249Ap    34.631021  
     127App   35.396020   250Ap    35.400493   251Ap    35.441100  
     252Ap    43.639483   253Ap   118.848120  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.50829306773096

   => Energetics <=

    Nuclear Repulsion Energy =            282.2765648113946781
    One-Electron Energy =               -1408.1178310070881707
    Two-Electron Energy =                 585.3329731279626458
    Total Energy =                       -540.5082930677309605



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -89.4145      Y:   279.6181      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    92.6560      Y:  -289.1806      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.2415      Y:    -9.5625      Z:     0.0000     Total:    10.0970

  Dipole Moment: [D]
     X:     8.2391      Y:   -24.3056      Z:     0.0000     Total:    25.6640


*** tstop() called on g1 at Wed Mar 13 13:14:53 2019
Module time:
	user time   =     100.02 seconds =       1.67 minutes
	system time =       1.05 seconds =       0.02 minutes
	total time  =         36 seconds =       0.60 minutes
Total time:
	user time   =    6336.08 seconds =     105.60 minutes
	system time =      68.63 seconds =       1.14 minutes
	total time  =       2278 seconds =      37.97 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:14:53 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5082930677309605 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4518332619344421 [Eh]
	 Opposite-Spin Energy      =      -1.1880909988273607 [Eh]
	 Correlation Energy        =      -1.6399242607618028 [Eh]
	 Total Energy              =    -542.1482173284928194 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1506110873114807 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4257091985928327 [Eh]
	 SCS Correlation Energy    =      -1.5763202859043135 [Eh]
	 SCS Total Energy          =    -542.0846133536352909 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:14:58 2019
Module time:
	user time   =      13.82 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6349.90 seconds =     105.83 minutes
	system time =      69.06 seconds =       1.15 minutes
	total time  =       2283 seconds =      38.05 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.14821732849282)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045710908308        0.000000000000        0.000000000000
        2     -542.148217328493      -64.323752476808      -64.323752476808

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 3.9   -64.323752
Molecule: Setting geometry variable R to 4.000000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:14:58 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.943978482811     6.004519039022     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28374  B =      0.00326  C =      0.00322 [cm^-1]
  Rotational constants: A =   8506.36286  B =     97.61359  C =     96.56710 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7792653825E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96100727537803   -3.09610e+01   2.44167e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -160.29855653743743   -1.29338e+02   2.77931e-01 
   @DF-RHF iter   2:  -290.16736065556330   -1.29869e+02   1.56273e-01 DIIS
   @DF-RHF iter   3:  -295.17852451443542   -5.01116e+00   3.28199e-02 DIIS
   @DF-RHF iter   4:  -296.67755806574348   -1.49903e+00   8.02632e-03 DIIS
   @DF-RHF iter   5:  -296.72306617409555   -4.55081e-02   1.53935e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72583610357572   -2.76993e-03   1.80451e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72583738004795   -1.27647e-06   1.78608e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72583738004943   -1.47793e-12   3.43870e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.435279     2Ap    -5.283782     3Ap    -5.283597  
       1App   -5.283578     4Ap    -1.977300     5Ap    -1.977244  
       2App   -1.977225     3App   -1.977030     6Ap    -1.977029  
       7Ap    -0.582311     4App   -0.103883     8Ap    -0.103856  
       9Ap    -0.103377  

    Virtual:                                                              

      10Ap     0.156909    11Ap     0.222038    12Ap     0.234646  
       5App    0.302442    13Ap     0.306978    14Ap     0.311381  
      15Ap     0.358478    16Ap     0.402230    17Ap     0.438246  
      18Ap     0.461548     6App    0.472697    19Ap     0.543021  
      20Ap     0.569379     7App    0.585160    21Ap     0.606864  
      22Ap     0.661453    23Ap     0.688465     8App    0.703871  
      24Ap     0.725018     9App    0.769123    25Ap     0.779864  
      26Ap     0.814918    27Ap     0.822783    10App    0.823658  
      28Ap     0.859830    29Ap     0.873238    11App    0.891342  
      30Ap     0.891349    12App    0.891487    31Ap     0.891985  
      32Ap     0.910099    13App    0.927257    33Ap     0.985038  
      34Ap     1.014941    35Ap     1.070277    36Ap     1.162059  
      37Ap     1.182833    38Ap     1.303886    39Ap     1.344987  
      14App    1.587147    40Ap     1.656598    41Ap     1.740603  
      42Ap     1.775397    43Ap     1.816094    44Ap     1.824310  
      45Ap     1.855991    46Ap     1.921683    15App    2.005085  
      47Ap     2.013505    48Ap     2.131415    16App    2.132359  
      17App    2.147037    49Ap     2.155221    18App    2.213393  
      19App    2.245222    50Ap     2.255115    20App    2.274523  
      51Ap     2.296303    52Ap     2.341989    21App    2.369241  
      53Ap     2.408111    54Ap     2.425465    55Ap     2.449521  
      22App    2.465186    56Ap     2.493634    23App    2.528390  
      57Ap     2.647457    58Ap     2.708277    59Ap     2.729659  
      24App    2.764194    60Ap     2.789357    61Ap     2.908244  
      25App    2.915833    26App    2.934347    62Ap     3.015244  
      63Ap     3.032437    64Ap     3.121902    27App    3.180592  
      65Ap     3.202232    66Ap     3.242008    67Ap     3.286808  
      68Ap     3.321011    69Ap     3.419045    70Ap     3.499321  
      28App    3.507308    71Ap     3.567962    72Ap     3.645563  
      73Ap     3.943784    29App    3.997318    30App    4.019681  
      31App    4.066230    32App    4.111004    33App    4.160258  
      34App    4.184499    35App    4.283607    74Ap     4.323586  
      75Ap     4.353093    36App    4.422812    76Ap     4.441932  
      37App    4.444642    77Ap     4.502184    78Ap     4.669766  
      79Ap     4.832147    80Ap     4.932944    81Ap     5.054683  
      82Ap     5.099755    38App    5.233419    83Ap     5.260831  
      84Ap     5.476489    85Ap     5.883619    86Ap     6.261888  
      87Ap     6.277102    88Ap     6.381487    89Ap     6.399884  
      39App   19.427684    90Ap    19.430281    91Ap    19.474676  
      92Ap    19.509836    93Ap    19.727834    94Ap    26.732461  
      95Ap    26.889544    96Ap    26.991363    97Ap    56.650033  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72583738004943

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3206953847336536
    Two-Electron Energy =                 228.5948580046842835
    Total Energy =                       -296.7258373800493700


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.943978482811     6.004519039022     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28374  B =      0.00326  C =      0.00322 [cm^-1]
  Rotational constants: A =   8506.36286  B =     97.61359  C =     96.56710 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4797426680E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73036959295808   -2.96730e+02   1.24397e-03 
   @DF-RHF iter   1:  -296.74249960605187   -1.21300e-02   1.63774e-04 
   @DF-RHF iter   2:  -296.74356032207959   -1.06072e-03   4.97444e-05 DIIS
   @DF-RHF iter   3:  -296.74369984676832   -1.39525e-04   9.36876e-06 DIIS
   @DF-RHF iter   4:  -296.74370272965507   -2.88289e-06   3.29024e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74370304190040   -3.12245e-07   1.41178e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74370304190035    5.68434e-14   1.40736e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.464956     1App   -5.313140     2Ap    -5.313140  
       3Ap    -5.313140     4Ap    -2.007039     2App   -2.007038  
       5Ap    -2.007038     6Ap    -2.007036     3App   -2.007036  
       7Ap    -0.607945     4App   -0.126320     8Ap    -0.126314  
       9Ap    -0.126285  

    Virtual:                                                              

      10Ap     0.104940    11Ap     0.149019    12Ap     0.158255  
       5App    0.182826    13Ap     0.183901    14Ap     0.189437  
       6App    0.195422    15Ap     0.210182    16Ap     0.215363  
      17Ap     0.219500    18Ap     0.234628     7App    0.253098  
       8App    0.273242    19Ap     0.275028    20Ap     0.283387  
      21Ap     0.295950    22Ap     0.300940    23Ap     0.316119  
       9App    0.319863    24Ap     0.323448    10App    0.325886  
      25Ap     0.341849    11App    0.346471    26Ap     0.347946  
      27Ap     0.354255    12App    0.366908    13App    0.375026  
      28Ap     0.376228    29Ap     0.384163    30Ap     0.403417  
      31Ap     0.405140    14App    0.413391    32Ap     0.414786  
      33Ap     0.438167    34Ap     0.441839    35Ap     0.442819  
      15App    0.444341    16App    0.451241    36Ap     0.462732  
      17App    0.471999    37Ap     0.491982    38Ap     0.494497  
      18App    0.498219    39Ap     0.517547    40Ap     0.518769  
      19App    0.529570    41Ap     0.533853    20App    0.540458  
      42Ap     0.546156    43Ap     0.557639    21App    0.559160  
      44Ap     0.568097    45Ap     0.574258    46Ap     0.590309  
      22App    0.591317    47Ap     0.604384    48Ap     0.624284  
      23App    0.629478    49Ap     0.630191    50Ap     0.639789  
      51Ap     0.646438    24App    0.672164    52Ap     0.677982  
      53Ap     0.688662    54Ap     0.708233    25App    0.710161  
      55Ap     0.712748    26App    0.718038    56Ap     0.721201  
      27App    0.723970    28App    0.728239    57Ap     0.734859  
      58Ap     0.739043    29App    0.755352    59Ap     0.766510  
      30App    0.773917    60Ap     0.776315    61Ap     0.784346  
      31App    0.793794    62Ap     0.797697    63Ap     0.808668  
      64Ap     0.837049    65Ap     0.855453    32App    0.857373  
      66Ap     0.874135    67Ap     0.886883    68Ap     0.892997  
      33App    0.903650    34App    0.915785    69Ap     0.923064  
      70Ap     0.952379    71Ap     0.962514    35App    0.990629  
      72Ap     1.004044    73Ap     1.017822    74Ap     1.045786  
      75Ap     1.053694    76Ap     1.090975    77Ap     1.092563  
      78Ap     1.116258    36App    1.118707    79Ap     1.188551  
      80Ap     1.221508    81Ap     1.297936    37App    1.318130  
      82Ap     1.341346    38App    1.370673    83Ap     1.374923  
      39App    1.386953    84Ap     1.386961    40App    1.387123  
      85Ap     1.387548    41App    1.391425    86Ap     1.395382  
      42App    1.411488    87Ap     1.421238    88Ap     1.426515  
      89Ap     1.434185    43App    1.443583    90Ap     1.463863  
      44App    1.485486    91Ap     1.490202    45App    1.492525  
      92Ap     1.504788    93Ap     1.511303    46App    1.520087  
      94Ap     1.532508    95Ap     1.566405    96Ap     1.580477  
      47App    1.582827    97Ap     1.591368    48App    1.606941  
      98Ap     1.613017    99Ap     1.641769    49App    1.646797  
     100Ap     1.648411    50App    1.670677   101Ap     1.680693  
     102Ap     1.697594    51App    1.699248   103Ap     1.702345  
      52App    1.703529   104Ap     1.711512   105Ap     1.720743  
      53App    1.737924   106Ap     1.742074   107Ap     1.767043  
     108Ap     1.782464    54App    1.793182   109Ap     1.807965  
     110Ap     1.827500   111Ap     1.845706   112Ap     1.856206  
      55App    1.891226   113Ap     1.895058   114Ap     1.923752  
      56App    1.929778   115Ap     1.943624    57App    2.013609  
     116Ap     2.027429    58App    2.029690   117Ap     2.031058  
      59App    2.037742   118Ap     2.049132   119Ap     2.058400  
     120Ap     2.102054   121Ap     2.127960    60App    2.149752  
     122Ap     2.163250   123Ap     2.220005    61App    2.229279  
     124Ap     2.238409    62App    2.261228   125Ap     2.370901  
     126Ap     2.391918    63App    2.455072   127Ap     2.461841  
      64App    2.472799   128Ap     2.492514   129Ap     2.553168  
     130Ap     2.576732   131Ap     2.599168    65App    2.674948  
     132Ap     2.688907    66App    2.749299   133Ap     2.786217  
     134Ap     2.854410   135Ap     2.937701   136Ap     2.972369  
     137Ap     3.130528   138Ap     3.183616   139Ap     3.186909  
     140Ap     3.305195   141Ap     3.345413   142Ap     3.546828  
     143Ap     3.595764    67App    3.696148   144Ap     3.730149  
      68App    3.748975   145Ap     3.748988    69App    3.749046  
     146Ap     3.750105    70App    3.750805   147Ap     3.756868  
      71App    3.775044   148Ap     3.784573    72App    3.827766  
     149Ap     3.900199    73App    3.902370    74App    3.938147  
      75App    3.949075   150Ap     3.963138    76App    3.979731  
      77App    3.990464   151Ap     4.029422    78App    4.090232  
      79App    4.094623   152Ap     4.105322   153Ap     4.117782  
     154Ap     4.138527   155Ap     4.202364   156Ap     4.247060  
      80App    4.247496   157Ap     4.265686   158Ap     4.291249  
     159Ap     4.313868    81App    4.322248    82App    4.393747  
     160Ap     4.408252    83App    4.430115   161Ap     4.452524  
      84App    4.466160   162Ap     4.475353   163Ap     4.524627  
      85App    4.558454   164Ap     4.561153   165Ap     4.613425  
      86App    4.658548   166Ap     4.663591    87App    4.665852  
     167Ap     4.683689    88App    4.699081   168Ap     4.706375  
      89App    4.731869   169Ap     4.747616    90App    4.765417  
      91App    4.777422   170Ap     4.783251   171Ap     4.803929  
     172Ap     4.817833    92App    4.859453   173Ap     4.861261  
     174Ap     4.873254    93App    4.881090    94App    4.899800  
     175Ap     4.912319    95App    4.918735    96App    4.925061  
     176Ap     4.937082    97App    4.951081   177Ap     4.952111  
     178Ap     4.958507   179Ap     4.968175    98App    4.969601  
      99App    4.990925   180Ap     5.011903   181Ap     5.049642  
     182Ap     5.057529   100App    5.083872   183Ap     5.095272  
     184Ap     5.109677   101App    5.134145   185Ap     5.151454  
     102App    5.193182   186Ap     5.211111   187Ap     5.259657  
     188Ap     5.266447   103App    5.294736   189Ap     5.312409  
     190Ap     5.338228   191Ap     5.379372   192Ap     5.449564  
     193Ap     5.483796   104App    5.502961   194Ap     5.513341  
     195Ap     5.566914   196Ap     5.598832   197Ap     5.636103  
     198Ap     5.700372   199Ap     5.802780   200Ap     5.859805  
     201Ap     5.887854   202Ap     5.929863   203Ap     5.966662  
     105App    5.988584   204Ap     6.102936   106App    6.106752  
     205Ap     6.220148   206Ap     6.236129   107App    6.257564  
     108App    6.338057   207Ap     6.372952   109App    6.409294  
     110App    6.476086   111App    6.509258   208Ap     6.512018  
     112App    6.546987   209Ap     6.586795   113App    6.637190  
     210Ap     6.643488   114App    6.787080   211Ap     6.794966  
     212Ap     6.810624   115App    6.825363   213Ap     6.956728  
     214Ap     7.002193   116App    7.080568   215Ap     7.132062  
     216Ap     7.157627   117App    7.239879   118App    7.332663  
     217Ap     7.347155   119App    7.357982   120App    7.404245  
     121App    7.454189   122App    7.459541   218Ap     7.478948  
     123App    7.552256   124App    7.600297   219Ap     7.626847  
     220Ap     7.709718   125App    7.764972   221Ap     7.869573  
     126App    7.914206   222Ap     7.940781   223Ap     7.977728  
     224Ap     8.078672   225Ap     8.130847   226Ap     8.202636  
     227Ap     8.352978   228Ap     8.406300   229Ap     8.720609  
     230Ap     8.773594   231Ap     8.858207   232Ap     8.896703  
     233Ap     8.964854   234Ap     9.476497   235Ap     9.497973  
     236Ap     9.551475   237Ap     9.603531   238Ap     9.836498  
     239Ap     9.867388   240Ap    11.495967   241Ap    11.700122  
     242Ap    14.976813   243Ap    15.017443   244Ap    15.383851  
     127App   35.497438   245Ap    35.501949   246Ap    35.541222  
     247Ap    43.736185   248Ap    67.399913   249Ap    67.575748  
     250Ap    94.728842   251Ap    94.797679   252Ap    95.270275  
     253Ap   118.948739  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74370304190035

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6345519026704096
    Two-Electron Energy =                 227.8908488607700633
    Total Energy =                       -296.7437030419003463



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -91.8397      Y:   283.6724      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    95.5141      Y:  -295.0215      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.6745      Y:   -11.3491      Z:     0.0000     Total:    11.9291

  Dipole Moment: [D]
     X:     9.3395      Y:   -28.8464      Z:     0.0000     Total:    30.3207


*** tstop() called on g1 at Wed Mar 13 13:15:24 2019
Module time:
	user time   =      74.44 seconds =       1.24 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =         26 seconds =       0.43 minutes
Total time:
	user time   =    6424.75 seconds =     107.08 minutes
	system time =      69.57 seconds =       1.16 minutes
	total time  =       2309 seconds =      38.48 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:15:24 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7437030419003463 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2116935701247826 [Eh]
	 Opposite-Spin Energy      =      -0.3803308411728763 [Eh]
	 Correlation Energy        =      -0.5920244112976589 [Eh]
	 Total Energy              =    -297.3357274531979897 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705645233749275 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4563970094074515 [Eh]
	 SCS Correlation Energy    =      -0.5269615327823791 [Eh]
	 SCS Total Energy          =    -297.2706645746827121 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:15:28 2019
Module time:
	user time   =       9.61 seconds =       0.16 minutes
	system time =       0.30 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6434.36 seconds =     107.24 minutes
	system time =      69.87 seconds =       1.16 minutes
	total time  =       2313 seconds =      38.55 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33572745319799)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:15:28 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.943978482811     6.004519039022     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28374  B =      0.00326  C =      0.00322 [cm^-1]
  Rotational constants: A =   8506.36286  B =     97.61359  C =     96.56710 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7792653825E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127064511421   -2.41091e+02   8.20758e-02 
   @DF-RHF iter   1:  -243.22960023758151   -2.13833e+00   1.03471e-02 
   @DF-RHF iter   2:  -243.36107274247101   -1.31473e-01   4.30370e-03 DIIS
   @DF-RHF iter   3:  -243.38497085625494   -2.38981e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38723896997564   -2.26811e-03   2.53967e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38741545095397   -1.76481e-04   8.29869e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38741545280033   -1.84636e-09   4.58152e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792118     3Ap   -15.791977  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525462  
       7Ap    -1.389838     8Ap    -1.375725     9Ap    -1.136076  
      10Ap    -1.037861    11Ap    -0.979944    12Ap    -0.940648  
      13Ap    -0.865170    14Ap    -0.861586     1App   -0.827972  
      15Ap    -0.801285     2App   -0.746795    16Ap    -0.727888  
       3App   -0.623849     4App   -0.594413  

    Virtual:                                                              

      17Ap    -0.019642     5App    0.006778    18Ap     0.016359  
      19Ap     0.022990    20Ap     0.053551    21Ap     0.067483  
      22Ap     0.091690    23Ap     0.114527     6App    0.116608  
      24Ap     0.120584     7App    0.166361    25Ap     0.167379  
      26Ap     0.171221    27Ap     0.199925    28Ap     0.223035  
      29Ap     0.315455    30Ap     0.325391    31Ap     0.368758  
       8App    0.470428    32Ap     0.496677    33Ap     0.519683  
       9App    0.533819    34Ap     0.545125    35Ap     0.564765  
      36Ap     0.575660    37Ap     0.696962    38Ap     0.701629  
      10App    0.723508    39Ap     0.725344    40Ap     0.742677  
      41Ap     0.775472    42Ap     0.786887    11App    0.817742  
      12App    0.839294    43Ap     0.850287    44Ap     0.884585  
      45Ap     0.911486    13App    0.927059    46Ap     0.935476  
      47Ap     0.944319    14App    0.981950    48Ap     0.981971  
      15App    0.984184    49Ap     0.984188    50Ap     0.990669  
      16App    1.085358    51Ap     1.086971    52Ap     1.092060  
      53Ap     1.117283    54Ap     1.129343    55Ap     1.195042  
      17App    1.219656    18App    1.288368    56Ap     1.297531  
      19App    1.300200    20App    1.378070    21App    1.397813  
      57Ap     1.404419    58Ap     1.434475    59Ap     1.514959  
      22App    1.618360    23App    1.666595    60Ap     1.743962  
      61Ap     1.786075    24App    1.849555    62Ap     1.882350  
      25App    1.891278    63Ap     1.927607    26App    1.939905  
      64Ap     1.952563    65Ap     1.975973    66Ap     2.001350  
      67Ap     2.012892    27App    2.066013    68Ap     2.093448  
      69Ap     2.106249    70Ap     2.164565    71Ap     2.269964  
      72Ap     2.330414    73Ap     2.418425    28App    2.423635  
      74Ap     2.431104    75Ap     2.501105    76Ap     2.561490  
      29App    2.595257    77Ap     2.632446    30App    2.652801  
      31App    2.686290    32App    2.778284    78Ap     2.801489  
      33App    2.927553    34App    2.972887    79Ap     3.067745  
      35App    3.115648    80Ap     3.138257    81Ap     3.164609  
      82Ap     3.182287    83Ap     3.258801    84Ap     3.342125  
      85Ap     3.386079    86Ap     3.419528    87Ap     3.809295  
      88Ap     3.872748    36App    7.733986    89Ap     7.735035  
      90Ap     7.753897    91Ap     9.157988    37App   10.165452  
      92Ap    10.165463    93Ap    10.165886    38App   10.165887  
      94Ap    10.167865    39App   53.948382    95Ap    53.952746  
      96Ap    54.030872    97Ap   128.350593  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741545280033

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388502982230875
    Two-Electron Energy =                 266.1084029610954076
    Total Energy =                       -243.3874154528003260


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.943978482811     6.004519039022     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28374  B =      0.00326  C =      0.00322 [cm^-1]
  Rotational constants: A =   8506.36286  B =     97.61359  C =     96.56710 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4797426680E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52204020229294   -2.43522e+02   1.33651e-02 
   @DF-RHF iter   1:  -243.66289744438828   -1.40857e-01   4.22591e-04 
   @DF-RHF iter   2:  -243.66383388435921   -9.36440e-04   7.48876e-05 DIIS
   @DF-RHF iter   3:  -243.66389762669954   -6.37423e-05   2.75958e-05 DIIS
   @DF-RHF iter   4:  -243.66390710241933   -9.47572e-06   7.09537e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66390812591965   -1.02350e-06   1.55099e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66390812591999   -3.41061e-13   7.14323e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789515     2Ap   -15.789431     3Ap   -15.787257  
       4Ap   -11.595722     5Ap   -11.440114     6Ap    -1.535205  
       7Ap    -1.400469     8Ap    -1.387147     9Ap    -1.142974  
      10Ap    -1.041996    11Ap    -0.976964    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797593     2App   -0.745550    16Ap    -0.727186  
       3App   -0.622279     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084901    18Ap    -0.056310    19Ap    -0.054501  
       5App   -0.036055    20Ap    -0.034686    21Ap    -0.023700  
      22Ap    -0.012885     6App   -0.011534    23Ap    -0.009438  
      24Ap     0.000806     7App    0.017377    25Ap     0.032046  
      26Ap     0.041414     8App    0.046486    27Ap     0.046956  
      28Ap     0.058729     9App    0.060071    10App    0.076949  
      29Ap     0.079569    30Ap     0.093744    11App    0.098022  
      31Ap     0.100316    32Ap     0.112188    12App    0.118665  
      33Ap     0.121469    13App    0.127769    34Ap     0.134531  
      35Ap     0.138415    14App    0.147764    36Ap     0.148493  
      37Ap     0.149454    15App    0.150681    38Ap     0.165804  
      39Ap     0.171041    40Ap     0.179928    16App    0.181404  
      41Ap     0.183231    17App    0.194899    42Ap     0.196260  
      43Ap     0.201627    44Ap     0.222818    45Ap     0.227967  
      18App    0.232799    46Ap     0.246801    19App    0.254914  
      47Ap     0.258375    48Ap     0.265654    20App    0.273755  
      49Ap     0.273976    50Ap     0.278471    51Ap     0.304242  
      21App    0.306784    52Ap     0.314793    53Ap     0.323256  
      22App    0.335766    54Ap     0.338985    23App    0.341123  
      55Ap     0.356108    56Ap     0.358419    57Ap     0.370829  
      58Ap     0.378636    24App    0.381491    59Ap     0.390956  
      60Ap     0.403072    25App    0.407250    61Ap     0.416412  
      62Ap     0.418151    63Ap     0.431090    64Ap     0.440932  
      26App    0.442238    65Ap     0.444763    66Ap     0.463344  
      27App    0.476773    67Ap     0.478976    28App    0.513696  
      68Ap     0.514049    69Ap     0.530340    29App    0.543687  
      70Ap     0.555319    30App    0.563396    71Ap     0.577182  
      31App    0.593212    72Ap     0.595739    32App    0.610259  
      73Ap     0.619431    33App    0.619930    74Ap     0.620559  
      34App    0.625247    75Ap     0.627804    76Ap     0.635809  
      77Ap     0.652253    35App    0.653714    78Ap     0.673935  
      79Ap     0.687341    80Ap     0.703481    81Ap     0.720660  
      36App    0.741001    82Ap     0.741071    37App    0.757892  
      83Ap     0.763600    84Ap     0.776800    85Ap     0.781979  
      38App    0.785984    86Ap     0.802896    87Ap     0.824187  
      88Ap     0.865159    89Ap     0.886484    90Ap     0.904156  
      39App    0.927791    91Ap     0.931482    92Ap     0.949683  
      40App    0.961123    93Ap     0.968402    94Ap     0.974476  
      41App    0.980584    95Ap     1.003272    96Ap     1.021763  
      97Ap     1.041656    42App    1.054922    98Ap     1.063818  
      43App    1.065449    44App    1.088937    99Ap     1.099217  
      45App    1.110588   100Ap     1.131795   101Ap     1.154868  
      46App    1.166182   102Ap     1.173551   103Ap     1.204181  
      47App    1.206346   104Ap     1.237503    48App    1.239221  
     105Ap     1.281977    49App    1.288152   106Ap     1.300527  
     107Ap     1.332776    50App    1.367256   108Ap     1.371345  
     109Ap     1.378265   110Ap     1.403447   111Ap     1.446207  
     112Ap     1.462002   113Ap     1.500609   114Ap     1.512731  
      51App    1.513540    52App    1.548435   115Ap     1.568299  
     116Ap     1.598293   117Ap     1.619625   118Ap     1.633668  
      53App    1.640020   119Ap     1.665226    54App    1.677854  
      55App    1.714800   120Ap     1.736006   121Ap     1.841257  
      56App    1.849831    57App    1.865585   122Ap     1.868489  
      58App    1.875892    59App    1.877390   123Ap     1.877393  
     124Ap     1.877944    60App    1.879372   125Ap     1.893284  
      61App    1.896593   126Ap     1.907865   127Ap     1.930736  
     128Ap     1.942048   129Ap     1.947556    62App    1.978354  
     130Ap     1.989332   131Ap     1.994239   132Ap     2.003815  
     133Ap     2.040723   134Ap     2.100094    63App    2.174441  
      64App    2.211637   135Ap     2.212038    65App    2.216406  
     136Ap     2.223725   137Ap     2.245086   138Ap     2.259181  
     139Ap     2.310224   140Ap     2.383501   141Ap     2.409917  
     142Ap     2.449387   143Ap     2.529196    66App    2.548363  
      67App    2.601968   144Ap     2.624301    68App    2.688952  
     145Ap     2.762468   146Ap     2.802308   147Ap     2.834477  
     148Ap     2.879517    69App    2.883817   149Ap     2.900413  
     150Ap     2.926187   151Ap     2.970690    70App    2.991968  
      71App    3.001719   152Ap     3.027744   153Ap     3.045085  
      72App    3.066065   154Ap     3.070167    73App    3.138119  
     155Ap     3.156862    74App    3.157895    75App    3.186183  
     156Ap     3.207797   157Ap     3.239527   158Ap     3.263179  
      76App    3.283344   159Ap     3.285237    77App    3.294668  
      78App    3.300260   160Ap     3.323790    79App    3.325503  
     161Ap     3.335901    80App    3.351224   162Ap     3.361617  
     163Ap     3.415575   164Ap     3.426324   165Ap     3.463772  
      81App    3.486765    82App    3.521832   166Ap     3.545874  
     167Ap     3.565345   168Ap     3.585384    83App    3.589487  
      84App    3.629026   169Ap     3.638325    85App    3.657506  
     170Ap     3.665000   171Ap     3.691830    86App    3.735240  
     172Ap     3.740377   173Ap     3.801121    87App    3.822402  
     174Ap     3.875869    88App    3.901446   175Ap     3.930491  
      89App    3.932641   176Ap     3.948664    90App    4.017844  
     177Ap     4.035406    91App    4.042521   178Ap     4.048179  
     179Ap     4.091472   180Ap     4.108679    92App    4.124460  
     181Ap     4.146633    93App    4.179294   182Ap     4.205085  
      94App    4.206278    95App    4.215566   183Ap     4.221992  
     184Ap     4.239448    96App    4.240206   185Ap     4.273368  
      97App    4.288676   186Ap     4.307344    98App    4.345927  
     187Ap     4.359824    99App    4.387625   188Ap     4.429201  
     189Ap     4.430704   100App    4.453986   190Ap     4.464084  
     191Ap     4.504222   192Ap     4.530582   193Ap     4.561597  
     194Ap     4.577958   195Ap     4.605946   196Ap     4.629444  
     101App    4.671048   197Ap     4.713167   198Ap     4.822779  
     199Ap     4.867857   200Ap     4.917259   201Ap     4.942992  
     202Ap     4.944196   102App    4.965960   103App    4.982280  
     203Ap     4.990989   104App    5.014206   204Ap     5.026909  
     105App    5.039702   106App    5.076776   205Ap     5.108444  
     107App    5.143452   108App    5.201961   206Ap     5.242108  
     109App    5.270892   207Ap     5.272911   208Ap     5.337524  
     209Ap     5.384512   110App    5.393944   111App    5.398916  
     210Ap     5.456188   211Ap     5.495581   112App    5.515917  
     212Ap     5.554949   213Ap     5.566739   113App    5.571174  
     114App    5.610279   214Ap     5.633247   215Ap     5.671922  
     115App    5.744045   216Ap     5.773633   116App    5.795238  
     217Ap     5.819224   117App    5.850984   118App    5.866742  
     218Ap     5.884050   219Ap     5.939711   220Ap     5.989402  
     119App    6.012902   221Ap     6.032889   120App    6.085122  
     222Ap     6.106491   223Ap     6.150192   224Ap     6.169144  
     225Ap     6.317324   226Ap     6.441644   227Ap     6.599837  
     228Ap     6.734344   229Ap     6.814030   230Ap     6.969382  
     231Ap     7.051086   232Ap     7.127117   233Ap     7.167758  
     234Ap     7.318510   121App   10.041031   235Ap    10.046286  
     236Ap    10.090193   122App   10.099402   123App   10.099762  
     237Ap    10.099766   124App   10.100378   238Ap    10.100633  
     239Ap    10.104395   240Ap    10.120770   125App   12.577746  
     241Ap    12.578209   126App   12.584059   242Ap    12.592366  
     243Ap    12.624730   244Ap    16.917617   245Ap    24.413464  
     246Ap    24.734222   247Ap    34.011743   248Ap    34.081387  
     249Ap    34.530518   127App   84.032306   250Ap    84.037644  
     251Ap    84.083861   252Ap    88.095432   253Ap   288.902457  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390812591999

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988294361544376
    Two-Electron Energy =                 266.3918894259070953
    Total Energy =                       -243.6639081259199884



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g1 at Wed Mar 13 13:15:57 2019
Module time:
	user time   =      87.19 seconds =       1.45 minutes
	system time =       0.73 seconds =       0.01 minutes
	total time  =         29 seconds =       0.48 minutes
Total time:
	user time   =    6521.56 seconds =     108.69 minutes
	system time =      70.60 seconds =       1.18 minutes
	total time  =       2342 seconds =      39.03 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:15:57 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639081259199884 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392759591152843 [Eh]
	 Opposite-Spin Energy      =      -0.8067169799754521 [Eh]
	 Correlation Energy        =      -1.0459929390907363 [Eh]
	 Total Energy              =    -244.7099010650107118 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797586530384281 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680603759705425 [Eh]
	 SCS Correlation Energy    =      -1.0478190290089706 [Eh]
	 SCS Total Energy          =    -244.7117271549289512 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:16:00 2019
Module time:
	user time   =      10.85 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    6532.41 seconds =     108.87 minutes
	system time =      70.94 seconds =       1.18 minutes
	total time  =       2345 seconds =      39.08 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70990106501071)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:16:01 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.943978482811     6.004519039022     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28374  B =      0.00326  C =      0.00322 [cm^-1]
  Rotational constants: A =   8506.36286  B =     97.61359  C =     96.56710 [MHz]
  Nuclear repulsion =  280.810781588273585

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7792653825E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.40733113323830   -2.88407e+02   2.46607e-01 
   @DF-RHF iter   1:  -422.59216126190381   -1.34185e+02   2.49090e-01 
   @DF-RHF iter   2:  -411.93534403357148    1.06568e+01   2.03524e-01 DIIS
   @DF-RHF iter   3:  -496.36921983015554   -8.44339e+01   1.35875e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   4:  -459.94714836967768    3.64221e+01   1.27969e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   5:  -522.90320731753798   -6.29561e+01   4.71565e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -442.41862195754487    8.04846e+01   7.48396e-02 DIIS
   @DF-RHF iter   7:  -531.22982004965979   -8.88112e+01   3.71126e-02 DIIS
   @DF-RHF iter   8:  -531.99078369911797   -7.60964e-01   2.97472e-02 DIIS
   @DF-RHF iter   9:  -540.12678155431149   -8.13600e+00   6.51524e-03 DIIS
   @DF-RHF iter  10:  -540.19355166146295   -6.67701e-02   2.84492e-03 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.21181842527380   -1.82668e-02   7.25606e-05 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.21183453928347   -1.61140e-05   1.22904e-07 SOSCF, nmicro = 10
   @DF-RHF iter  13:  -540.21183453936828   -8.48104e-11   5.64690e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.706482     2Ap   -15.696887     3Ap   -15.687731  
       4Ap   -11.506288     5Ap   -11.374257     6Ap    -7.537057  
       7Ap    -5.386146     8Ap    -5.385088     1App   -5.384993  
       9Ap    -2.079690    10Ap    -2.079353     2App   -2.079254  
       3App   -2.078160    11Ap    -2.078158    12Ap    -1.431706  
      13Ap    -1.299109    14Ap    -1.276051    15Ap    -1.054843  
      16Ap    -0.945964    17Ap    -0.885526    18Ap    -0.842245  
      19Ap    -0.769961    20Ap    -0.761442     4App   -0.742248  
      21Ap    -0.717574    22Ap    -0.683039     5App   -0.661866  
      23Ap    -0.654171     6App   -0.524111     7App   -0.506853  
      24Ap    -0.206266    25Ap    -0.203113     8App   -0.202717  

    Virtual:                                                              

      26Ap     0.076610     9App    0.099645    27Ap     0.103339  
      28Ap     0.130871    29Ap     0.155010    30Ap     0.179091  
      10App    0.188215    31Ap     0.190837    32Ap     0.216522  
      33Ap     0.267119    34Ap     0.313639    35Ap     0.406674  
      36Ap     0.418330    37Ap     0.460594    11App    0.546034  
      38Ap     0.572501    39Ap     0.582659    40Ap     0.607689  
      12App    0.623314    41Ap     0.636872    42Ap     0.658672  
      43Ap     0.681484    44Ap     0.723986    13App    0.726003  
      45Ap     0.731088    46Ap     0.774681    47Ap     0.779083  
      48Ap     0.784554    49Ap     0.790045    14App    0.790458  
      50Ap     0.792387    15App    0.792393    16App    0.796428  
      51Ap     0.817073    52Ap     0.821667    53Ap     0.871607  
      54Ap     0.901118    17App    0.915343    18App    0.936555  
      55Ap     0.977057    56Ap     0.997155    19App    1.013740  
      57Ap     1.033290    58Ap     1.044387    59Ap     1.192881  
      60Ap     1.213611    61Ap     1.287377    20App    1.296804  
      21App    1.386516    62Ap     1.390630    22App    1.406617  
      23App    1.474579    24App    1.492503    63Ap     1.493651  
      64Ap     1.530343    65Ap     1.593897    25App    1.689637  
      26App    1.746967    66Ap     1.840263    67Ap     1.888821  
      27App    1.932987    68Ap     1.961674    28App    1.980683  
      69Ap     2.019461    70Ap     2.041759    29App    2.042157  
      71Ap     2.062092    72Ap     2.098703    73Ap     2.105054  
      30App    2.145445    74Ap     2.179154    75Ap     2.201111  
      76Ap     2.251157    77Ap     2.362504    78Ap     2.410030  
      31App    2.499338    79Ap     2.524749    80Ap     2.527428  
      81Ap     2.586737    82Ap     2.648812    32App    2.689309  
      83Ap     2.726362    33App    2.753020    34App    2.784385  
      35App    2.864090    84Ap     2.878203    36App    3.017058  
      37App    3.068357    85Ap     3.147410    38App    3.193399  
      86Ap     3.217388    87Ap     3.255762    88Ap     3.282769  
      89Ap     3.354069    90Ap     3.446544    91Ap     3.485086  
      92Ap     3.509365    93Ap     3.904547    94Ap     3.970220  
      39App   19.326450    95Ap    19.328930    96Ap    19.373356  
      97Ap    56.548257  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.21183453936828

   => Energetics <=

    Nuclear Repulsion Energy =            280.8107815882735849
    One-Electron Energy =               -1405.1885331651560591
    Two-Electron Energy =                 584.1659170375141912
    Total Energy =                       -540.2118345393682830


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.943978482811     6.004519039022     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28374  B =      0.00326  C =      0.00322 [cm^-1]
  Rotational constants: A =   8506.36286  B =     97.61359  C =     96.56710 [MHz]
  Nuclear repulsion =  280.810781588273585

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4797426680E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.35091680011362   -5.40351e+02   1.34243e-02 
   @DF-RHF iter   1:  -540.50421293442389   -1.53296e-01   4.54342e-04 
   @DF-RHF iter   2:  -540.50606770106083   -1.85477e-03   9.18198e-05 DIIS
   @DF-RHF iter   3:  -540.50622890433021   -1.61203e-04   3.67075e-05 DIIS
   @DF-RHF iter   4:  -540.50624939418583   -2.04899e-05   9.89030e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.50625240692943   -3.01274e-06   1.04688e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.50625240693250   -3.06954e-12   7.97571e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.702115     2Ap   -15.691319     3Ap   -15.682050  
       4Ap   -11.499694     5Ap   -11.364985     6Ap    -7.564946  
       7Ap    -5.413577     8Ap    -5.412916     1App   -5.412846  
       9Ap    -2.107531    10Ap    -2.107305     2App   -2.107227  
       3App   -2.106484    11Ap    -2.106482    12Ap    -1.440101  
      13Ap    -1.308523    14Ap    -1.286176    15Ap    -1.060297  
      16Ap    -0.948772    17Ap    -0.881276    18Ap    -0.838524  
      19Ap    -0.765730    20Ap    -0.757645     4App   -0.739185  
      21Ap    -0.712078    22Ap    -0.707192     5App   -0.658781  
      23Ap    -0.651459     6App   -0.521646     7App   -0.503603  
      24Ap    -0.227558    25Ap    -0.224654     8App   -0.224313  

    Virtual:                                                              

      26Ap     0.002354    27Ap     0.025452    28Ap     0.044014  
      29Ap     0.068902    30Ap     0.073104     9App    0.075370  
      10App    0.088600    31Ap     0.096589    11App    0.105531  
      32Ap     0.109008    33Ap     0.124195    12App    0.124275  
      34Ap     0.136981    35Ap     0.141549    36Ap     0.149434  
      13App    0.156508    37Ap     0.166637    14App    0.180585  
      38Ap     0.185177    15App    0.198735    39Ap     0.199903  
      40Ap     0.201192    41Ap     0.213614    16App    0.231001  
      42Ap     0.233658    43Ap     0.244592    44Ap     0.249404  
      45Ap     0.251801    17App    0.252354    18App    0.256395  
      46Ap     0.268777    19App    0.271881    47Ap     0.272303  
      48Ap     0.288009    49Ap     0.289347    20App    0.296711  
      50Ap     0.310399    51Ap     0.316176    21App    0.324292  
      52Ap     0.325193    22App    0.328989    53Ap     0.338062  
      54Ap     0.350902    55Ap     0.356677    23App    0.360485  
      56Ap     0.361135    24App    0.384230    57Ap     0.392407  
      58Ap     0.400087    59Ap     0.402952    60Ap     0.409511  
      25App    0.413733    26App    0.423479    61Ap     0.431365  
      62Ap     0.433458    27App    0.452009    63Ap     0.454028  
      64Ap     0.465463    65Ap     0.468273    28App    0.476310  
      66Ap     0.483068    67Ap     0.493056    68Ap     0.502232  
      29App    0.505738    69Ap     0.506432    70Ap     0.519785  
      30App    0.527264    71Ap     0.529803    72Ap     0.545340  
      73Ap     0.548293    74Ap     0.567557    31App    0.570923  
      75Ap     0.601975    76Ap     0.604988    32App    0.609404  
      77Ap     0.618588    33App    0.625713    78Ap     0.627048  
      34App    0.628827    79Ap     0.635222    35App    0.640277  
      80Ap     0.652120    36App    0.662545    81Ap     0.673925  
      82Ap     0.692344    83Ap     0.704228    37App    0.704253  
      84Ap     0.727565    38App    0.734956    85Ap     0.770039  
      86Ap     0.792773    87Ap     0.806128    39App    0.820175  
      88Ap     0.823136    89Ap     0.846028    40App    0.853642  
      90Ap     0.861058    91Ap     0.869966    41App    0.870801  
      92Ap     0.875149    93Ap     0.906256    94Ap     0.926552  
      95Ap     0.961632    96Ap     0.980989    97Ap     0.996995  
      42App    1.013169    98Ap     1.027285    99Ap     1.042882  
      43App    1.050898   100Ap     1.066613    44App    1.075857  
     101Ap     1.076396   102Ap     1.098961   103Ap     1.122225  
     104Ap     1.139171    45App    1.144589   105Ap     1.156616  
      46App    1.158541    47App    1.172527    48App    1.193720  
     106Ap     1.220577   107Ap     1.228832   108Ap     1.259905  
      49App    1.261254   109Ap     1.283939    50App    1.287013  
      51App    1.288875   110Ap     1.288929    52App    1.289127  
     111Ap     1.291228   112Ap     1.301959    53App    1.304075  
     113Ap     1.311075    54App    1.328367   114Ap     1.355133  
      55App    1.371884   115Ap     1.381871   116Ap     1.391396  
     117Ap     1.428171    56App    1.454213   118Ap     1.459546  
     119Ap     1.478491   120Ap     1.492907   121Ap     1.540318  
     122Ap     1.569889   123Ap     1.596483    57App    1.597098  
     124Ap     1.605285   125Ap     1.608685    58App    1.618439  
      59App    1.642911   126Ap     1.652851   127Ap     1.672592  
     128Ap     1.699333   129Ap     1.710619   130Ap     1.716543  
      60App    1.721342   131Ap     1.755035    61App    1.771482  
      62App    1.798982   132Ap     1.813393    63App    1.931159  
     133Ap     1.931409   134Ap     1.932439    64App    1.935788  
      65App    1.948024   135Ap     1.957931    66App    1.984403  
     136Ap     1.990262   137Ap     2.017689   138Ap     2.033024  
      67App    2.069701   139Ap     2.079437   140Ap     2.085273  
     141Ap     2.100532   142Ap     2.132883   143Ap     2.201541  
      68App    2.255165   144Ap     2.332594   145Ap     2.402620  
     146Ap     2.475897   147Ap     2.505758   148Ap     2.543105  
     149Ap     2.616343    69App    2.649841    70App    2.699978  
     150Ap     2.707594    71App    2.774323   151Ap     2.863535  
     152Ap     2.890787   153Ap     2.936057    72App    2.961740  
     154Ap     2.972341   155Ap     2.993487   156Ap     3.004672  
     157Ap     3.057017    73App    3.068076    74App    3.094280  
     158Ap     3.119826   159Ap     3.136324    75App    3.158124  
     160Ap     3.166784    76App    3.217869    77App    3.239977  
     161Ap     3.250419    78App    3.277804   162Ap     3.293886  
     163Ap     3.334263   164Ap     3.353521    79App    3.372924  
     165Ap     3.377703    80App    3.389734    81App    3.398463  
     166Ap     3.418935    82App    3.424282   167Ap     3.431199  
      83App    3.448978   168Ap     3.454340   169Ap     3.503596  
     170Ap     3.515689   171Ap     3.553377    84App    3.561587  
      85App    3.618850   172Ap     3.644071    86App    3.649123  
      87App    3.650002   173Ap     3.650005   174Ap     3.650345  
      88App    3.650783   175Ap     3.656586   176Ap     3.659423  
     177Ap     3.679435    89App    3.685136   178Ap     3.685366  
      90App    3.715202   179Ap     3.729346    91App    3.736613  
     180Ap     3.753630   181Ap     3.781818    92App    3.818789  
     182Ap     3.830542   183Ap     3.890076    93App    3.915039  
     184Ap     3.958119    94App    4.000841   185Ap     4.019241  
      95App    4.032502   186Ap     4.035981    96App    4.104689  
     187Ap     4.130641   188Ap     4.139234    97App    4.144905  
     189Ap     4.183759    98App    4.214718   190Ap     4.243672  
      99App    4.261638   191Ap     4.296983   100App    4.304161  
     192Ap     4.304639   101App    4.316597   193Ap     4.326143  
     102App    4.344903   103App    4.376975   194Ap     4.377177  
     195Ap     4.409152   104App    4.436803   196Ap     4.457327  
     105App    4.474021   197Ap     4.518050   198Ap     4.522982  
     106App    4.531481   199Ap     4.550225   200Ap     4.599905  
     201Ap     4.626017   202Ap     4.652320   203Ap     4.667476  
     204Ap     4.695820   205Ap     4.714168   107App    4.748760  
     206Ap     4.811823   207Ap     4.858151   208Ap     4.910869  
     209Ap     4.958642   210Ap     5.001181   211Ap     5.035707  
     212Ap     5.046354   108App    5.066626   109App    5.080398  
     213Ap     5.085264   110App    5.104241   214Ap     5.122332  
     111App    5.129150   112App    5.178986   215Ap     5.203255  
     113App    5.234696   114App    5.286877   216Ap     5.332863  
     115App    5.351865   217Ap     5.365813   218Ap     5.433216  
     219Ap     5.469173   116App    5.487514   117App    5.490713  
     220Ap     5.541558   221Ap     5.585021   118App    5.605800  
     222Ap     5.643355   119App    5.646974   223Ap     5.661365  
     120App    5.697961   224Ap     5.716078   225Ap     5.761228  
     121App    5.842009   226Ap     5.864570   122App    5.892347  
     227Ap     5.912337   123App    5.933207   124App    5.962161  
     228Ap     5.969715   229Ap     6.040395   230Ap     6.081916  
     125App    6.112716   231Ap     6.128823   126App    6.180182  
     232Ap     6.196149   233Ap     6.241693   234Ap     6.270339  
     235Ap     6.414423   236Ap     6.533304   237Ap     6.695751  
     238Ap     6.831356   239Ap     6.913776   240Ap     7.069196  
     241Ap     7.151233   242Ap     7.225867   243Ap     7.269133  
     244Ap     7.416437   245Ap    24.508868   246Ap    24.810046  
     247Ap    34.110731   248Ap    34.176084   249Ap    34.627319  
     127App   35.397633   250Ap    35.402118   251Ap    35.440993  
     252Ap    43.636217   253Ap   118.848722  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.50625240693250

   => Energetics <=

    Nuclear Repulsion Energy =            280.8107815882735849
    One-Electron Energy =               -1405.1600880588543987
    Two-Electron Energy =                 583.8430540636483101
    Total Energy =                       -540.5062524069325036



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -91.8397      Y:   283.6724      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    95.1862      Y:  -293.4327      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.3466      Y:    -9.7603      Z:     0.0000     Total:    10.3181

  Dipole Moment: [D]
     X:     8.5061      Y:   -24.8082      Z:     0.0000     Total:    26.2259


*** tstop() called on g1 at Wed Mar 13 13:16:33 2019
Module time:
	user time   =      98.12 seconds =       1.64 minutes
	system time =       1.08 seconds =       0.02 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    6630.53 seconds =     110.51 minutes
	system time =      72.02 seconds =       1.20 minutes
	total time  =       2378 seconds =      39.63 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:16:33 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5062524069325036 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4517145051619286 [Eh]
	 Opposite-Spin Energy      =      -1.1879176041730255 [Eh]
	 Correlation Energy        =      -1.6396321093349542 [Eh]
	 Total Energy              =    -542.1458845162674152 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1505715017206428 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4255011250076306 [Eh]
	 SCS Correlation Energy    =      -1.5760726267282734 [Eh]
	 SCS Total Energy          =    -542.0823250336608226 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:16:37 2019
Module time:
	user time   =      13.58 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6644.11 seconds =     110.74 minutes
	system time =      72.45 seconds =       1.21 minutes
	total time  =       2382 seconds =      39.70 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.14588451626742)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045628518209        0.000000000000        0.000000000000
        2     -542.145884516267      -62.911591213842      -62.911591213842

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.0   -62.911591
Molecule: Setting geometry variable R to 4.100000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:16:38 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.995313119882     6.090337189998     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28305  B =      0.00316  C =      0.00313 [cm^-1]
  Rotational constants: A =   8485.65019  B =     94.73638  C =     93.74784 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7793915543E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97043297728178   -3.09704e+01   2.43854e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -159.72502572071528   -1.28755e+02   2.72686e-01 
   @DF-RHF iter   2:  -290.16823208603830   -1.30443e+02   1.54222e-01 DIIS
   @DF-RHF iter   3:  -295.17172331746849   -5.00349e+00   3.29175e-02 DIIS
   @DF-RHF iter   4:  -296.67740685125938   -1.50568e+00   7.99371e-03 DIIS
   @DF-RHF iter   5:  -296.72296025879950   -4.55534e-02   1.56286e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72574268581792   -2.78243e-03   1.78010e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72574387640032   -1.19058e-06   1.64690e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72574387640151   -1.19371e-12   2.83440e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.435022     2Ap    -5.283515     3Ap    -5.283342  
       1App   -5.283327     4Ap    -1.977031     5Ap    -1.976979  
       2App   -1.976963     3App   -1.976781     6Ap    -1.976781  
       7Ap    -0.582104     4App   -0.103681     8Ap    -0.103659  
       9Ap    -0.103237  

    Virtual:                                                              

      10Ap     0.155933    11Ap     0.220416    12Ap     0.233466  
       5App    0.301657    13Ap     0.305026    14Ap     0.309939  
      15Ap     0.357131    16Ap     0.400693    17Ap     0.435657  
      18Ap     0.460379     6App    0.471159    19Ap     0.542079  
      20Ap     0.568059     7App    0.584231    21Ap     0.606188  
      22Ap     0.660486    23Ap     0.686161     8App    0.702029  
      24Ap     0.723482     9App    0.767688    25Ap     0.778197  
      26Ap     0.813207    27Ap     0.822923    10App    0.823826  
      28Ap     0.858305    29Ap     0.872411    11App    0.891560  
      30Ap     0.891565    12App    0.891677    31Ap     0.891992  
      32Ap     0.904695    13App    0.925813    33Ap     0.982010  
      34Ap     1.012089    35Ap     1.066810    36Ap     1.160147  
      37Ap     1.180076    38Ap     1.302524    39Ap     1.343782  
      14App    1.586380    40Ap     1.655508    41Ap     1.739044  
      42Ap     1.772507    43Ap     1.814311    44Ap     1.822352  
      45Ap     1.854097    46Ap     1.920520    15App    2.004268  
      47Ap     2.012074    48Ap     2.130072    16App    2.130707  
      17App    2.144509    49Ap     2.153610    18App    2.212534  
      19App    2.244480    50Ap     2.253823    20App    2.273387  
      51Ap     2.293324    52Ap     2.340320    21App    2.367252  
      53Ap     2.406555    54Ap     2.423803    55Ap     2.446903  
      22App    2.463833    56Ap     2.492462    23App    2.526729  
      57Ap     2.646092    58Ap     2.706696    59Ap     2.727873  
      24App    2.762533    60Ap     2.787701    61Ap     2.906642  
      25App    2.914428    26App    2.932527    62Ap     3.012287  
      63Ap     3.030763    64Ap     3.120109    27App    3.179593  
      65Ap     3.200468    66Ap     3.239254    67Ap     3.285349  
      68Ap     3.319318    69Ap     3.417828    70Ap     3.497963  
      28App    3.506498    71Ap     3.566578    72Ap     3.644300  
      73Ap     3.942700    29App    3.995451    30App    4.017811  
      31App    4.064628    32App    4.109556    33App    4.158571  
      34App    4.182409    35App    4.282219    74Ap     4.321727  
      75Ap     4.350632    36App    4.421082    76Ap     4.440230  
      37App    4.443093    77Ap     4.500638    78Ap     4.668267  
      79Ap     4.830250    80Ap     4.931351    81Ap     5.053326  
      82Ap     5.098020    38App    5.232628    83Ap     5.260008  
      84Ap     5.474854    85Ap     5.882267    86Ap     6.260123  
      87Ap     6.274994    88Ap     6.379331    89Ap     6.398252  
      39App   19.427927    90Ap    19.429877    91Ap    19.466802  
      92Ap    19.507823    93Ap    19.727010    94Ap    26.731071  
      95Ap    26.887718    96Ap    26.989284    97Ap    56.647740  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72574387640151

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3266460931406527
    Two-Electron Energy =                 228.6009022167391436
    Total Energy =                       -296.7257438764015092


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.995313119882     6.090337189998     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28305  B =      0.00316  C =      0.00313 [cm^-1]
  Rotational constants: A =   8485.65019  B =     94.73638  C =     93.74784 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4843508500E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73027662505694   -2.96730e+02   1.24765e-03 
   @DF-RHF iter   1:  -296.74251010758684   -1.22335e-02   1.64564e-04 
   @DF-RHF iter   2:  -296.74357643808025   -1.06633e-03   4.98675e-05 DIIS
   @DF-RHF iter   3:  -296.74371598067955   -1.39543e-04   9.26921e-06 DIIS
   @DF-RHF iter   4:  -296.74371878215544   -2.80148e-06   3.15814e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74371906892111   -2.86766e-07   1.31241e-09 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74371906892128   -1.70530e-13   1.64608e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465005     2Ap    -5.313189     1App   -5.313189  
       3Ap    -5.313188     4Ap    -2.007088     5Ap    -2.007087  
       2App   -2.007087     6Ap    -2.007085     3App   -2.007085  
       7Ap    -0.607981     4App   -0.126352     8Ap    -0.126347  
       9Ap    -0.126319  

    Virtual:                                                              

      10Ap     0.104247    11Ap     0.147933    12Ap     0.157404  
       5App    0.182741    13Ap     0.183581    14Ap     0.189513  
       6App    0.194670    15Ap     0.209094    16Ap     0.214403  
      17Ap     0.218526    18Ap     0.233567     7App    0.252186  
       8App    0.272031    19Ap     0.273577    20Ap     0.282187  
      21Ap     0.295065    22Ap     0.299728    23Ap     0.314827  
       9App    0.318963    24Ap     0.321860    10App    0.324839  
      25Ap     0.341074    11App    0.346058    26Ap     0.347233  
      27Ap     0.352855    12App    0.365149    13App    0.373738  
      28Ap     0.374966    29Ap     0.381998    30Ap     0.401527  
      31Ap     0.403568    14App    0.412198    32Ap     0.413076  
      33Ap     0.436701    34Ap     0.440362    35Ap     0.441489  
      15App    0.442777    16App    0.448641    36Ap     0.461498  
      17App    0.471206    37Ap     0.490497    38Ap     0.492574  
      18App    0.497146    39Ap     0.515187    40Ap     0.517040  
      19App    0.528554    41Ap     0.532456    20App    0.539982  
      42Ap     0.544870    43Ap     0.555226    21App    0.557865  
      44Ap     0.566543    45Ap     0.572960    22App    0.587247  
      46Ap     0.589139    47Ap     0.600648    48Ap     0.621685  
      23App    0.628657    49Ap     0.630576    50Ap     0.638585  
      51Ap     0.644411    24App    0.670668    52Ap     0.676978  
      53Ap     0.687847    54Ap     0.706375    25App    0.709567  
      55Ap     0.712460    26App    0.717761    56Ap     0.720142  
      27App    0.721796    28App    0.727834    57Ap     0.732518  
      58Ap     0.736765    29App    0.753988    59Ap     0.764774  
      30App    0.771832    60Ap     0.772991    61Ap     0.782470  
      31App    0.792034    62Ap     0.794556    63Ap     0.807099  
      64Ap     0.834598    65Ap     0.853933    32App    0.855593  
      66Ap     0.872339    67Ap     0.885495    68Ap     0.891416  
      33App    0.902084    34App    0.914256    69Ap     0.920465  
      70Ap     0.949916    71Ap     0.959931    35App    0.988206  
      72Ap     1.002183    73Ap     1.016664    74Ap     1.039166  
      75Ap     1.050542    76Ap     1.089171    77Ap     1.089699  
      78Ap     1.114264    36App    1.117866    79Ap     1.185193  
      80Ap     1.220154    81Ap     1.296780    37App    1.316881  
      82Ap     1.340338    38App    1.369593    83Ap     1.374187  
      84Ap     1.386803    39App    1.386911    85Ap     1.386927  
      40App    1.387029    41App    1.390234    86Ap     1.393056  
      42App    1.410418    87Ap     1.420108    88Ap     1.421015  
      89Ap     1.430732    43App    1.442622    90Ap     1.461821  
      44App    1.484316    91Ap     1.488476    45App    1.490942  
      92Ap     1.500777    93Ap     1.508433    46App    1.518781  
      94Ap     1.529368    95Ap     1.564886    96Ap     1.578613  
      47App    1.581117    97Ap     1.589820    48App    1.605557  
      98Ap     1.611794    99Ap     1.639923    49App    1.645375  
     100Ap     1.646663    50App    1.669155   101Ap     1.679091  
     102Ap     1.696506    51App    1.698581    52App    1.702296  
     103Ap     1.702318   104Ap     1.709876   105Ap     1.718608  
      53App    1.736726   106Ap     1.741755   107Ap     1.763823  
     108Ap     1.777290    54App    1.791512   109Ap     1.805678  
     110Ap     1.822757   111Ap     1.844010   112Ap     1.854835  
      55App    1.889817   113Ap     1.893456   114Ap     1.921537  
      56App    1.928156   115Ap     1.941538    57App    2.012312  
     116Ap     2.025975    58App    2.029695   117Ap     2.030243  
      59App    2.037221   118Ap     2.046850   119Ap     2.057545  
     120Ap     2.095312   121Ap     2.126524    60App    2.148235  
     122Ap     2.161427   123Ap     2.217807    61App    2.227130  
     124Ap     2.237203    62App    2.259564   125Ap     2.369216  
     126Ap     2.390226    63App    2.453728   127Ap     2.459844  
      64App    2.470782   128Ap     2.491041   129Ap     2.551633  
     130Ap     2.575046   131Ap     2.597563    65App    2.673467  
     132Ap     2.687156    66App    2.748112   133Ap     2.784446  
     134Ap     2.852992   135Ap     2.936184   136Ap     2.969846  
     137Ap     3.128799   138Ap     3.181324   139Ap     3.185259  
     140Ap     3.303559   141Ap     3.342891   142Ap     3.544470  
     143Ap     3.593804    67App    3.695417   144Ap     3.728617  
      68App    3.748928   145Ap     3.748937    69App    3.748975  
     146Ap     3.749741    70App    3.750261   147Ap     3.755070  
      71App    3.774236   148Ap     3.779361    72App    3.826683  
     149Ap     3.899417    73App    3.900605    74App    3.936790  
      75App    3.947392   150Ap     3.962286    76App    3.977485  
      77App    3.989312   151Ap     4.027970    78App    4.089207  
      79App    4.093910   152Ap     4.103537   153Ap     4.116745  
     154Ap     4.136893   155Ap     4.200614   156Ap     4.244620  
      80App    4.246582   157Ap     4.264584   158Ap     4.290335  
     159Ap     4.312861    81App    4.320815    82App    4.392445  
     160Ap     4.406372    83App    4.429137   161Ap     4.450938  
      84App    4.464865   162Ap     4.474195   163Ap     4.523154  
      85App    4.557068   164Ap     4.559596   165Ap     4.612124  
      86App    4.657626   166Ap     4.661341    87App    4.664402  
     167Ap     4.681841    88App    4.697567   168Ap     4.705089  
      89App    4.730573   169Ap     4.745725    90App    4.764123  
      91App    4.775586   170Ap     4.782011   171Ap     4.802838  
     172Ap     4.816216    92App    4.858186   173Ap     4.859843  
     174Ap     4.871446    93App    4.879567    94App    4.898632  
     175Ap     4.910758    95App    4.916963    96App    4.923472  
     176Ap     4.934917   177Ap     4.949303    97App    4.949647  
     178Ap     4.956347   179Ap     4.965333    98App    4.967272  
      99App    4.989664   180Ap     5.010293   181Ap     5.047873  
     182Ap     5.055091   100App    5.082901   183Ap     5.093199  
     184Ap     5.107040   101App    5.132178   185Ap     5.150463  
     102App    5.191835   186Ap     5.208238   187Ap     5.258198  
     188Ap     5.264287   103App    5.293703   189Ap     5.310618  
     190Ap     5.336782   191Ap     5.377977   192Ap     5.448328  
     193Ap     5.482172   104App    5.502150   194Ap     5.511931  
     195Ap     5.565190   196Ap     5.596754   197Ap     5.634264  
     198Ap     5.698946   199Ap     5.801482   200Ap     5.858182  
     201Ap     5.885966   202Ap     5.928058   203Ap     5.964891  
     105App    5.987774   204Ap     6.100370   106App    6.105813  
     205Ap     6.219090   206Ap     6.234625   107App    6.256309  
     108App    6.336669   207Ap     6.371624   109App    6.407472  
     110App    6.474438   111App    6.507828   208Ap     6.510159  
     112App    6.545478   209Ap     6.585020   113App    6.635061  
     210Ap     6.642134   114App    6.785337   211Ap     6.793114  
     212Ap     6.809684   115App    6.823799   213Ap     6.955562  
     214Ap     7.000651   116App    7.079546   215Ap     7.131124  
     216Ap     7.156263   117App    7.237966   118App    7.331027  
     217Ap     7.345241   119App    7.356757   120App    7.402932  
     121App    7.452343   122App    7.457670   218Ap     7.477707  
     123App    7.550555   124App    7.598555   219Ap     7.625008  
     220Ap     7.707942   125App    7.763884   221Ap     7.867941  
     126App    7.913463   222Ap     7.939494   223Ap     7.976655  
     224Ap     8.077001   225Ap     8.129325   226Ap     8.200617  
     227Ap     8.351703   228Ap     8.404476   229Ap     8.718492  
     230Ap     8.771157   231Ap     8.855846   232Ap     8.894638  
     233Ap     8.962472   234Ap     9.474667   235Ap     9.496076  
     236Ap     9.549320   237Ap     9.602191   238Ap     9.834458  
     239Ap     9.865763   240Ap    11.495184   241Ap    11.698537  
     242Ap    14.975207   243Ap    15.015313   244Ap    15.381553  
     127App   35.497061   245Ap    35.501566   246Ap    35.539373  
     247Ap    43.731781   248Ap    67.398193   249Ap    67.574901  
     250Ap    94.726663   251Ap    94.795374   252Ap    95.267005  
     253Ap   118.947569  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74371906892128

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6334338804451818
    Two-Electron Energy =                 227.8897148115238735
    Total Energy =                       -296.7437190689213367



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -94.2649      Y:   287.7267      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    98.0364      Y:  -299.2380      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.7715      Y:   -11.5113      Z:     0.0000     Total:    12.1134

  Dipole Moment: [D]
     X:     9.5862      Y:   -29.2588      Z:     0.0000     Total:    30.7891


*** tstop() called on g1 at Wed Mar 13 13:17:03 2019
Module time:
	user time   =      77.02 seconds =       1.28 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =         25 seconds =       0.42 minutes
Total time:
	user time   =    6721.53 seconds =     112.03 minutes
	system time =      72.96 seconds =       1.22 minutes
	total time  =       2408 seconds =      40.13 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:17:03 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7437190689212798 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2116717268743119 [Eh]
	 Opposite-Spin Energy      =      -0.3802700061341712 [Eh]
	 Correlation Energy        =      -0.5919417330084831 [Eh]
	 Total Energy              =    -297.3356608019297482 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705572422914373 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4563240073610054 [Eh]
	 SCS Correlation Energy    =      -0.5268812496524428 [Eh]
	 SCS Total Energy          =    -297.2706003185737131 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:17:06 2019
Module time:
	user time   =       9.87 seconds =       0.16 minutes
	system time =       0.26 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    6731.40 seconds =     112.19 minutes
	system time =      73.22 seconds =       1.22 minutes
	total time  =       2411 seconds =      40.18 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33566080192975)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:17:06 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.995313119882     6.090337189998     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28305  B =      0.00316  C =      0.00313 [cm^-1]
  Rotational constants: A =   8485.65019  B =     94.73638  C =     93.74784 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7793915543E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127072824856   -2.41091e+02   8.20758e-02 
   @DF-RHF iter   1:  -243.22959875828997   -2.13833e+00   1.03471e-02 
   @DF-RHF iter   2:  -243.36107120226021   -1.31472e-01   4.34938e-03 DIIS
   @DF-RHF iter   3:  -243.38496930725697   -2.38981e-02   1.01176e-03 DIIS
   @DF-RHF iter   4:  -243.38723741477872   -2.26811e-03   2.55719e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38741389448191   -1.76480e-04   8.18605e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38741389632830   -1.84639e-09   4.56607e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792118     3Ap   -15.791976  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525462  
       7Ap    -1.389839     8Ap    -1.375725     9Ap    -1.136076  
      10Ap    -1.037861    11Ap    -0.979944    12Ap    -0.940647  
      13Ap    -0.865170    14Ap    -0.861587     1App   -0.827972  
      15Ap    -0.801285     2App   -0.746795    16Ap    -0.727888  
       3App   -0.623849     4App   -0.594413  

    Virtual:                                                              

      17Ap    -0.018637     5App    0.006778    18Ap     0.017712  
      19Ap     0.023019    20Ap     0.053687    21Ap     0.068011  
      22Ap     0.090971    23Ap     0.114635     6App    0.116608  
      24Ap     0.120675     7App    0.167891    25Ap     0.168413  
      26Ap     0.171016    27Ap     0.197466    28Ap     0.222901  
      29Ap     0.315231    30Ap     0.325219    31Ap     0.368738  
       8App    0.470428    32Ap     0.496676    33Ap     0.519588  
       9App    0.533819    34Ap     0.545104    35Ap     0.564757  
      36Ap     0.575470    37Ap     0.696955    38Ap     0.701567  
      10App    0.723508    39Ap     0.725131    40Ap     0.742672  
      41Ap     0.775516    42Ap     0.786858    11App    0.817742  
      12App    0.839294    43Ap     0.851114    44Ap     0.884589  
      45Ap     0.910345    13App    0.927059    46Ap     0.935561  
      47Ap     0.944609    48Ap     0.983572    14App    0.983690  
      49Ap     0.985799    15App    0.985802    50Ap     0.989566  
      16App    1.086972    51Ap     1.088007    52Ap     1.092038  
      53Ap     1.116637    54Ap     1.125560    55Ap     1.195031  
      17App    1.219655    18App    1.288365    56Ap     1.297357  
      19App    1.300198    20App    1.378069    21App    1.397812  
      57Ap     1.404418    58Ap     1.434354    59Ap     1.514954  
      22App    1.618360    23App    1.666595    60Ap     1.743907  
      61Ap     1.785885    24App    1.849555    62Ap     1.882341  
      25App    1.891278    63Ap     1.927546    26App    1.939905  
      64Ap     1.952371    65Ap     1.975951    66Ap     2.001252  
      67Ap     2.012891    27App    2.066013    68Ap     2.093418  
      69Ap     2.106245    70Ap     2.164530    71Ap     2.269862  
      72Ap     2.330410    73Ap     2.417750    28App    2.423635  
      74Ap     2.431028    75Ap     2.500926    76Ap     2.561475  
      29App    2.595257    77Ap     2.631893    30App    2.652800  
      31App    2.686290    32App    2.778283    78Ap     2.801487  
      33App    2.927553    34App    2.972887    79Ap     3.067712  
      35App    3.115648    80Ap     3.138248    81Ap     3.164598  
      82Ap     3.182273    83Ap     3.258542    84Ap     3.341272  
      85Ap     3.386073    86Ap     3.419486    87Ap     3.809141  
      88Ap     3.872723    36App    7.735674    89Ap     7.736444  
      90Ap     7.752054    91Ap     9.157731    92Ap    10.167157  
      37App   10.167170    93Ap    10.167579    38App   10.167581  
      94Ap    10.168757    39App   53.950076    95Ap    53.953337  
      96Ap    54.017794    97Ap   128.348273  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741389632830

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388367049402859
    Two-Electron Energy =                 266.1083909242846630
    Total Energy =                       -243.3874138963282689


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -1.995313119882     6.090337189998     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28305  B =      0.00316  C =      0.00313 [cm^-1]
  Rotational constants: A =   8485.65019  B =     94.73638  C =     93.74784 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4843508500E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52206159991476   -2.43522e+02   1.33638e-02 
   @DF-RHF iter   1:  -243.66289706260557   -1.40835e-01   4.22567e-04 
   @DF-RHF iter   2:  -243.66383347168619   -9.36409e-04   7.48822e-05 DIIS
   @DF-RHF iter   3:  -243.66389721122817   -6.37395e-05   2.75945e-05 DIIS
   @DF-RHF iter   4:  -243.66390668614108   -9.47491e-06   7.09552e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66390770960649   -1.02347e-06   1.55076e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66390770960652   -2.84217e-14   8.14979e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789515     2Ap   -15.789431     3Ap   -15.787257  
       4Ap   -11.595722     5Ap   -11.440114     6Ap    -1.535205  
       7Ap    -1.400469     8Ap    -1.387147     9Ap    -1.142974  
      10Ap    -1.041996    11Ap    -0.976964    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797593     2App   -0.745549    16Ap    -0.727186  
       3App   -0.622279     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084914    18Ap    -0.056300    19Ap    -0.054289  
       5App   -0.035218    20Ap    -0.034379    21Ap    -0.023272  
      22Ap    -0.012867     6App   -0.011646    23Ap    -0.009486  
      24Ap     0.000370     7App    0.017345    25Ap     0.031006  
      26Ap     0.041139     8App    0.046510    27Ap     0.046742  
      28Ap     0.058875     9App    0.059957    10App    0.077125  
      29Ap     0.079465    30Ap     0.093883    11App    0.098930  
      31Ap     0.100196    32Ap     0.112641    12App    0.118780  
      33Ap     0.121155    13App    0.127951    34Ap     0.134450  
      35Ap     0.138225    14App    0.147020    36Ap     0.147531  
      15App    0.150214    37Ap     0.150303    38Ap     0.164558  
      39Ap     0.170321    40Ap     0.179111    16App    0.181125  
      41Ap     0.182351    17App    0.194163    42Ap     0.195362  
      43Ap     0.201520    44Ap     0.222317    45Ap     0.227841  
      18App    0.232044    46Ap     0.246529    19App    0.254838  
      47Ap     0.258135    48Ap     0.264794    20App    0.273388  
      49Ap     0.273648    50Ap     0.278053    51Ap     0.303977  
      21App    0.306520    52Ap     0.313757    53Ap     0.322927  
      22App    0.335672    54Ap     0.337752    23App    0.340248  
      55Ap     0.355364    56Ap     0.357709    57Ap     0.370335  
      58Ap     0.378013    24App    0.381133    59Ap     0.389875  
      60Ap     0.401844    25App    0.406955    61Ap     0.414096  
      62Ap     0.417999    63Ap     0.430372    64Ap     0.439931  
      26App    0.441935    65Ap     0.444261    66Ap     0.462834  
      27App    0.476191    67Ap     0.478346    28App    0.513249  
      68Ap     0.514096    69Ap     0.530119    29App    0.543195  
      70Ap     0.555391    30App    0.562504    71Ap     0.577223  
      31App    0.593817    72Ap     0.597239    32App    0.609860  
      73Ap     0.619289    74Ap     0.621684    33App    0.622192  
      75Ap     0.626877    34App    0.627276    76Ap     0.637234  
      77Ap     0.651545    35App    0.653019    78Ap     0.669400  
      79Ap     0.686815    80Ap     0.702674    81Ap     0.720430  
      36App    0.740677    82Ap     0.741016    37App    0.757778  
      83Ap     0.763546    84Ap     0.776432    85Ap     0.781744  
      38App    0.785783    86Ap     0.802146    87Ap     0.823417  
      88Ap     0.864230    89Ap     0.885013    90Ap     0.902139  
      39App    0.927711    91Ap     0.929593    92Ap     0.948686  
      40App    0.961097    93Ap     0.966773    94Ap     0.974039  
      41App    0.980532    95Ap     1.002564    96Ap     1.020287  
      97Ap     1.041557    42App    1.054899    98Ap     1.063244  
      43App    1.065416    44App    1.088918    99Ap     1.098733  
      45App    1.110570   100Ap     1.131534   101Ap     1.152111  
      46App    1.166001   102Ap     1.173303   103Ap     1.203000  
      47App    1.206098   104Ap     1.233632    48App    1.239135  
     105Ap     1.281371    49App    1.287853   106Ap     1.300158  
     107Ap     1.332596    50App    1.367070   108Ap     1.370702  
     109Ap     1.377894   110Ap     1.403321   111Ap     1.445899  
     112Ap     1.461745   113Ap     1.500197   114Ap     1.512645  
      51App    1.512842    52App    1.548324   115Ap     1.568135  
     116Ap     1.598300   117Ap     1.619465   118Ap     1.633540  
      53App    1.639974   119Ap     1.665084    54App    1.677748  
      55App    1.714674   120Ap     1.735821   121Ap     1.841952  
      56App    1.849775    57App    1.867197   122Ap     1.869691  
      58App    1.877547   123Ap     1.878957    59App    1.878986  
     124Ap     1.879170    60App    1.879819   125Ap     1.890949  
      61App    1.895568   126Ap     1.905090   127Ap     1.929936  
     128Ap     1.940349   129Ap     1.945921    62App    1.978334  
     130Ap     1.989037   131Ap     1.993998   132Ap     2.003236  
     133Ap     2.040071   134Ap     2.099756    63App    2.174440  
      64App    2.213218   135Ap     2.213501    65App    2.218049  
     136Ap     2.224578   137Ap     2.244512   138Ap     2.254607  
     139Ap     2.309381   140Ap     2.383342   141Ap     2.409212  
     142Ap     2.448784   143Ap     2.529120    66App    2.548073  
      67App    2.601888   144Ap     2.624041    68App    2.688949  
     145Ap     2.759023   146Ap     2.801787   147Ap     2.833079  
     148Ap     2.879127    69App    2.883803   149Ap     2.900110  
     150Ap     2.926080   151Ap     2.970624    70App    2.991955  
      71App    3.001689   152Ap     3.027599   153Ap     3.044861  
      72App    3.065879   154Ap     3.069382    73App    3.138090  
     155Ap     3.156799    74App    3.157887    75App    3.186153  
     156Ap     3.207473   157Ap     3.239168   158Ap     3.262947  
      76App    3.283136   159Ap     3.284879    77App    3.294580  
      78App    3.300143   160Ap     3.320775    79App    3.325492  
     161Ap     3.334847    80App    3.351166   162Ap     3.361435  
     163Ap     3.415485   164Ap     3.426235   165Ap     3.463681  
      81App    3.486755    82App    3.521802   166Ap     3.545559  
     167Ap     3.565309   168Ap     3.585343    83App    3.589478  
      84App    3.629009   169Ap     3.638286    85App    3.657470  
     170Ap     3.664902   171Ap     3.691760    86App    3.735233  
     172Ap     3.740292   173Ap     3.800921    87App    3.822392  
     174Ap     3.875852    88App    3.901443   175Ap     3.930401  
      89App    3.932592   176Ap     3.948407    90App    4.017841  
     177Ap     4.035375    91App    4.042508   178Ap     4.048147  
     179Ap     4.091336   180Ap     4.106750    92App    4.124449  
     181Ap     4.144686    93App    4.179285   182Ap     4.204807  
      94App    4.206272    95App    4.215518   183Ap     4.221474  
     184Ap     4.238610    96App    4.240104   185Ap     4.273149  
      97App    4.288582   186Ap     4.307231    98App    4.345756  
     187Ap     4.359555    99App    4.387534   188Ap     4.429197  
     189Ap     4.430621   100App    4.453968   190Ap     4.463989  
     191Ap     4.504195   192Ap     4.530539   193Ap     4.561328  
     194Ap     4.577808   195Ap     4.605874   196Ap     4.629122  
     101App    4.671024   197Ap     4.713095   198Ap     4.822580  
     199Ap     4.867669   200Ap     4.917199   201Ap     4.942905  
     202Ap     4.943748   102App    4.965618   103App    4.982109  
     203Ap     4.990820   104App    5.014155   204Ap     5.026892  
     105App    5.039698   106App    5.076363   205Ap     5.108420  
     107App    5.143283   108App    5.201953   206Ap     5.241989  
     109App    5.270875   207Ap     5.272718   208Ap     5.337283  
     209Ap     5.384409   110App    5.393833   111App    5.398906  
     210Ap     5.456152   211Ap     5.495534   112App    5.515905  
     212Ap     5.554888   213Ap     5.566598   113App    5.571162  
     114App    5.610267   214Ap     5.633132   215Ap     5.671891  
     115App    5.744038   216Ap     5.773513   116App    5.795208  
     217Ap     5.819133   117App    5.850962   118App    5.866725  
     218Ap     5.884019   219Ap     5.939716   220Ap     5.989232  
     119App    6.012895   221Ap     6.032842   120App    6.085120  
     222Ap     6.106356   223Ap     6.150082   224Ap     6.169001  
     225Ap     6.316927   226Ap     6.441450   227Ap     6.599482  
     228Ap     6.734299   229Ap     6.813877   230Ap     6.969196  
     231Ap     7.050551   232Ap     7.126580   233Ap     7.166800  
     234Ap     7.318504   121App   10.042324   235Ap    10.047637  
     236Ap    10.089687   122App   10.101102   123App   10.101452  
     237Ap    10.101456   124App   10.101770   238Ap    10.101851  
     239Ap    10.104801   240Ap    10.120511   125App   12.579352  
     241Ap    12.579752   126App   12.585750   242Ap    12.593030  
     243Ap    12.621603   244Ap    16.914823   245Ap    24.413186  
     246Ap    24.734209   247Ap    34.011186   248Ap    34.080629  
     249Ap    34.528995   127App   84.033623   250Ap    84.038953  
     251Ap    84.083476   252Ap    88.091883   253Ap   288.900329  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390770960652

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988346601821831
    Two-Electron Energy =                 266.3918950662483098
    Total Energy =                       -243.6639077096065193



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4304      Z:     0.0000     Total:     1.4306


*** tstop() called on g1 at Wed Mar 13 13:17:34 2019
Module time:
	user time   =      86.96 seconds =       1.45 minutes
	system time =       0.77 seconds =       0.01 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =    6818.37 seconds =     113.64 minutes
	system time =      73.99 seconds =       1.23 minutes
	total time  =       2439 seconds =      40.65 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:17:34 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639077096065193 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392747718037306 [Eh]
	 Opposite-Spin Energy      =      -0.8067124160964412 [Eh]
	 Correlation Energy        =      -1.0459871879001716 [Eh]
	 Total Energy              =    -244.7098948975067003 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797582572679102 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680548993157294 [Eh]
	 SCS Correlation Energy    =      -1.0478131565836395 [Eh]
	 SCS Total Energy          =    -244.7117208661901486 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:17:39 2019
Module time:
	user time   =      10.70 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6829.07 seconds =     113.82 minutes
	system time =      74.33 seconds =       1.24 minutes
	total time  =       2444 seconds =      40.73 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70989489750670)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:17:39 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.995313119882     6.090337189998     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28305  B =      0.00316  C =      0.00313 [cm^-1]
  Rotational constants: A =   8485.65019  B =     94.73638  C =     93.74784 [MHz]
  Nuclear repulsion =  279.392172957176115

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7793915543E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41597480353664   -2.88416e+02   2.46353e-01 
   @DF-RHF iter   1:  -422.18736009609262   -1.33771e+02   2.47194e-01 
   @DF-RHF iter   2:  -411.89843375267594    1.02889e+01   2.04883e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -496.74695172758663   -8.48485e+01   1.35975e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -452.03249823580950    4.47145e+01   9.37674e-02 DIIS
   @DF-RHF iter   5:  -392.76246234346206    5.92700e+01   1.49183e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -512.48822752399462   -1.19726e+02   9.28789e-02 DIIS
   @DF-RHF iter   7:  -518.93678604442357   -6.44856e+00   6.97188e-02 DIIS
   @DF-RHF iter   8:  -523.23477953510280   -4.29799e+00   4.68962e-02 DIIS
   @DF-RHF iter   9:  -539.91600641202979   -1.66812e+01   1.26240e-02 DIIS
   @DF-RHF iter  10:  -540.16303693422958   -2.47031e-01   6.13094e-03 DIIS
   @DF-RHF iter  11:  -540.20248960212268   -3.94527e-02   1.70815e-03 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.20956780612300   -7.07820e-03   3.81134e-05 SOSCF, nmicro = 10
   @DF-RHF iter  13:  -540.20956993061668   -2.12449e-06   8.42822e-09 SOSCF, nmicro = 10
   @DF-RHF iter  14:  -540.20956993061691   -2.27374e-13   3.16754e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.708176     2Ap   -15.698931     3Ap   -15.690281  
       4Ap   -11.508340     5Ap   -11.375503     6Ap    -7.534338  
       7Ap    -5.383371     8Ap    -5.382393     1App   -5.382311  
       9Ap    -2.076910    10Ap    -2.076597     2App   -2.076510  
       3App   -2.075501    11Ap    -2.075500    12Ap    -1.433693  
      13Ap    -1.301002    14Ap    -1.278293    15Ap    -1.056377  
      16Ap    -0.947856    17Ap    -0.887553    18Ap    -0.844465  
      19Ap    -0.771965    20Ap    -0.763733     4App   -0.743890  
      21Ap    -0.719278    22Ap    -0.680492     5App   -0.663572  
      23Ap    -0.655444     6App   -0.526214     7App   -0.508760  
      24Ap    -0.203674    25Ap    -0.200664     8App   -0.200300  

    Virtual:                                                              

      26Ap     0.075059     9App    0.097704    27Ap     0.102007  
      28Ap     0.128832    29Ap     0.152708    30Ap     0.176861  
      10App    0.187052    31Ap     0.189326    32Ap     0.214175  
      33Ap     0.265117    34Ap     0.311799    35Ap     0.404712  
      36Ap     0.416387    37Ap     0.458689    11App    0.544742  
      38Ap     0.573420    39Ap     0.581037    40Ap     0.605903  
      12App    0.621480    41Ap     0.634947    42Ap     0.656811  
      43Ap     0.678880    44Ap     0.726075    13App    0.728308  
      45Ap     0.730436    46Ap     0.773613    47Ap     0.777685  
      48Ap     0.787723    49Ap     0.792509    14App    0.792986  
      50Ap     0.794847    15App    0.794853    16App    0.795221  
      51Ap     0.815557    52Ap     0.819261    53Ap     0.869335  
      54Ap     0.897619    17App    0.913308    18App    0.934376  
      55Ap     0.974806    56Ap     0.990752    19App    1.011998  
      57Ap     1.029142    58Ap     1.040827    59Ap     1.190345  
      60Ap     1.211600    61Ap     1.285388    20App    1.295431  
      21App    1.384436    62Ap     1.388464    22App    1.404032  
      23App    1.472419    24App    1.490468    63Ap     1.491863  
      64Ap     1.528159    65Ap     1.592439    25App    1.688465  
      26App    1.745459    66Ap     1.838220    67Ap     1.886114  
      27App    1.931484    68Ap     1.960227    28App    1.978745  
      69Ap     2.017620    70Ap     2.039722    29App    2.039767  
      71Ap     2.060370    72Ap     2.096301    73Ap     2.103081  
      30App    2.143979    74Ap     2.177417    75Ap     2.199037  
      76Ap     2.249374    77Ap     2.360430    78Ap     2.408556  
      31App    2.498005    79Ap     2.521911    80Ap     2.524875  
      81Ap     2.584875    82Ap     2.647022    32App    2.687300  
      83Ap     2.723695    33App    2.750740    34App    2.782237  
      35App    2.862363    84Ap     2.876827    36App    3.015212  
      37App    3.066259    85Ap     3.145928    38App    3.191981  
      86Ap     3.215922    87Ap     3.253874    88Ap     3.280402  
      89Ap     3.351752    90Ap     3.443139    91Ap     3.482875  
      92Ap     3.507497    93Ap     3.902277    94Ap     3.968028  
      39App   19.329110    95Ap    19.330955    96Ap    19.367618  
      97Ap    56.548424  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.20956993061691

   => Energetics <=

    Nuclear Repulsion Energy =            279.3921729571761148
    One-Electron Energy =               -1402.3397150769260406
    Two-Electron Energy =                 582.7379721891329609
    Total Energy =                       -540.2095699306169081


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -1.995313119882     6.090337189998     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28305  B =      0.00316  C =      0.00313 [cm^-1]
  Rotational constants: A =   8485.65019  B =     94.73638  C =     93.74784 [MHz]
  Nuclear repulsion =  279.392172957176115

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4843508500E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.34867110609093   -5.40349e+02   1.34234e-02 
   @DF-RHF iter   1:  -540.50221747790556   -1.53546e-01   4.55123e-04 
   @DF-RHF iter   2:  -540.50409774102388   -1.88026e-03   9.21601e-05 DIIS
   @DF-RHF iter   3:  -540.50426131988058   -1.63579e-04   3.67090e-05 DIIS
   @DF-RHF iter   4:  -540.50428186722570   -2.05473e-05   9.90818e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.50428479131153   -2.92409e-06   1.02192e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.50428479131517   -3.63798e-12   1.00717e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.703697     2Ap   -15.693194     3Ap   -15.684362  
       4Ap   -11.501580     5Ap   -11.366171     6Ap    -7.563063  
       7Ap    -5.411680     8Ap    -5.411038     1App   -5.410974  
       9Ap    -2.105632    10Ap    -2.105412     2App   -2.105340  
       3App   -2.104619    11Ap    -2.104618    12Ap    -1.441932  
      13Ap    -1.310263    14Ap    -1.288232    15Ap    -1.061726  
      16Ap    -0.950523    17Ap    -0.883138    18Ap    -0.840561  
      19Ap    -0.767556    20Ap    -0.759736     4App   -0.740712  
      21Ap    -0.713631    22Ap    -0.705338     5App   -0.660378  
      23Ap    -0.652672     6App   -0.523575     7App   -0.505366  
      24Ap    -0.225471    25Ap    -0.222803     8App   -0.222496  

    Virtual:                                                              

      26Ap     0.001264    27Ap     0.024390    28Ap     0.042706  
      29Ap     0.067766    30Ap     0.071938     9App    0.073920  
      10App    0.087634    31Ap     0.094737    11App    0.105789  
      32Ap     0.108757    12App    0.123141    33Ap     0.125053  
      34Ap     0.135678    35Ap     0.139744    36Ap     0.147649  
      13App    0.155187    37Ap     0.165451    14App    0.178852  
      38Ap     0.183839    15App    0.197487    39Ap     0.198148  
      40Ap     0.199899    41Ap     0.212618    16App    0.230150  
      42Ap     0.232057    43Ap     0.243648    44Ap     0.249008  
      45Ap     0.250990    17App    0.251383    18App    0.256352  
      46Ap     0.267313    19App    0.270418    47Ap     0.271143  
      48Ap     0.285811    49Ap     0.287515    20App    0.294535  
      50Ap     0.308922    51Ap     0.314692    21App    0.322356  
      52Ap     0.323256    22App    0.327750    53Ap     0.336673  
      54Ap     0.349348    55Ap     0.355403    23App    0.358950  
      56Ap     0.359620    24App    0.382805    57Ap     0.390794  
      58Ap     0.398643    59Ap     0.401136    60Ap     0.407628  
      25App    0.412420    26App    0.422716    61Ap     0.430332  
      62Ap     0.431614    27App    0.451231    63Ap     0.452561  
      64Ap     0.460217    65Ap     0.466707    28App    0.474263  
      66Ap     0.481288    67Ap     0.491052    68Ap     0.499872  
      29App    0.503388    69Ap     0.503836    70Ap     0.520188  
      30App    0.525639    71Ap     0.527749    72Ap     0.542808  
      73Ap     0.546422    74Ap     0.566360    31App    0.568971  
      75Ap     0.600673    76Ap     0.602534    32App    0.607607  
      77Ap     0.618624    33App    0.627071    78Ap     0.627853  
      34App    0.629893    79Ap     0.634877    35App    0.637597  
      80Ap     0.650549    36App    0.661280    81Ap     0.672829  
      82Ap     0.686522    37App    0.701851    83Ap     0.702921  
      84Ap     0.725659    38App    0.733295    85Ap     0.768591  
      86Ap     0.790838    87Ap     0.804245    39App    0.818593  
      88Ap     0.820885    89Ap     0.844945    40App    0.851851  
      90Ap     0.859085    91Ap     0.868555    41App    0.869056  
      92Ap     0.872659    93Ap     0.902529    94Ap     0.925436  
      95Ap     0.959485    96Ap     0.978151    97Ap     0.994196  
      42App    1.011678    98Ap     1.023770    99Ap     1.040554  
      43App    1.049274   100Ap     1.064179   101Ap     1.069146  
      44App    1.073917   102Ap     1.096968   103Ap     1.119116  
     104Ap     1.137185    45App    1.143048   105Ap     1.154723  
      46App    1.156843    47App    1.170884    48App    1.192242  
     106Ap     1.218863   107Ap     1.226175   108Ap     1.258291  
      49App    1.259572   109Ap     1.283384    50App    1.288706  
      51App    1.290004   110Ap     1.290738    52App    1.290741  
     111Ap     1.292052   112Ap     1.300760    53App    1.302061  
     113Ap     1.308580    54App    1.326574   114Ap     1.352825  
      55App    1.369912   115Ap     1.376272   116Ap     1.389340  
     117Ap     1.424277    56App    1.452363   118Ap     1.457286  
     119Ap     1.476203   120Ap     1.489912   121Ap     1.538482  
     122Ap     1.567247   123Ap     1.594593    57App    1.597341  
     124Ap     1.602763   125Ap     1.610048    58App    1.616642  
      59App    1.640997   126Ap     1.652731   127Ap     1.669954  
     128Ap     1.697147   129Ap     1.708166   130Ap     1.715421  
      60App    1.719898   131Ap     1.751921    61App    1.769510  
      62App    1.797238   132Ap     1.812303   133Ap     1.931342  
      63App    1.932850   134Ap     1.933830    64App    1.937289  
      65App    1.946568   135Ap     1.956163    66App    1.982365  
     136Ap     1.986316   137Ap     2.015629   138Ap     2.031329  
      67App    2.067971   139Ap     2.077171   140Ap     2.083344  
     141Ap     2.098188   142Ap     2.130723   143Ap     2.199198  
      68App    2.253803   144Ap     2.330833   145Ap     2.400007  
     146Ap     2.474040   147Ap     2.503334   148Ap     2.540812  
     149Ap     2.614672    69App    2.647500    70App    2.697972  
     150Ap     2.705923    71App    2.772802   151Ap     2.858930  
     152Ap     2.888696   153Ap     2.932532    72App    2.960461  
     154Ap     2.970254   155Ap     2.991547   156Ap     3.002932  
     157Ap     3.055449    73App    3.066876    74App    3.092495  
     158Ap     3.117949   159Ap     3.134409    75App    3.156220  
     160Ap     3.164027    76App    3.216547    77App    3.238534  
     161Ap     3.248590    78App    3.276018   162Ap     3.292070  
     163Ap     3.332145   164Ap     3.351599    79App    3.371140  
     165Ap     3.375649    80App    3.387807    81App    3.396388  
     166Ap     3.416543    82App    3.422334   167Ap     3.426488  
      83App    3.446826   168Ap     3.451994   169Ap     3.501917  
     170Ap     3.513956   171Ap     3.551643    84App    3.560409  
      85App    3.616972   172Ap     3.642883    86App    3.650976  
      87App    3.651839   173Ap     3.651845   174Ap     3.651885  
      88App    3.652120   175Ap     3.656514   176Ap     3.657782  
     177Ap     3.677223   178Ap     3.681890    89App    3.683237  
      90App    3.713609   179Ap     3.727531    91App    3.735241  
     180Ap     3.751914   181Ap     3.780030    92App    3.817327  
     182Ap     3.828681   183Ap     3.888234    93App    3.913306  
     184Ap     3.956702    94App    3.998863   185Ap     4.017491  
      95App    4.030420   186Ap     4.034164    96App    4.103143  
     187Ap     4.128794   188Ap     4.137469    97App    4.142687  
     189Ap     4.181930    98App    4.212979   190Ap     4.240464  
      99App    4.260261   191Ap     4.295126   100App    4.302416  
     192Ap     4.303015   101App    4.314367   193Ap     4.323505  
     102App    4.342486   194Ap     4.374844   103App    4.375288  
     195Ap     4.406873   104App    4.434714   196Ap     4.455090  
     105App    4.472381   197Ap     4.516460   198Ap     4.521076  
     106App    4.530200   199Ap     4.548512   200Ap     4.598008  
     201Ap     4.624100   202Ap     4.650398   203Ap     4.665641  
     204Ap     4.694102   205Ap     4.712341   107App    4.747474  
     206Ap     4.809723   207Ap     4.854143   208Ap     4.909084  
     209Ap     4.956714   210Ap     4.999641   211Ap     5.033890  
     212Ap     5.043914   108App    5.064255   109App    5.078289  
     213Ap     5.083108   110App    5.102574   214Ap     5.120378  
     111App    5.127459   112App    5.176453   215Ap     5.201378  
     113App    5.232832   114App    5.285346   216Ap     5.331038  
     115App    5.350473   217Ap     5.363894   218Ap     5.431064  
     219Ap     5.467485   116App    5.485582   117App    5.488981  
     220Ap     5.540015   221Ap     5.583298   118App    5.604083  
     222Ap     5.641608   119App    5.645764   223Ap     5.659455  
     120App    5.696341   224Ap     5.714497   225Ap     5.759513  
     121App    5.840093   226Ap     5.862768   122App    5.890482  
     227Ap     5.910457   123App    5.931697   124App    5.960240  
     228Ap     5.968169   229Ap     6.038306   230Ap     6.079959  
     125App    6.110614   231Ap     6.126865   126App    6.178341  
     232Ap     6.194344   233Ap     6.239852   234Ap     6.268125  
     235Ap     6.412080   236Ap     6.531330   237Ap     6.693495  
     238Ap     6.829422   239Ap     6.911584   240Ap     7.066974  
     241Ap     7.148730   242Ap     7.223315   243Ap     7.266014  
     244Ap     7.414470   245Ap    24.506727   246Ap    24.808820  
     247Ap    34.108270   248Ap    34.173431   249Ap    34.623831  
     127App   35.399181   250Ap    35.403664   251Ap    35.441113  
     252Ap    43.633741   253Ap   118.849487  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.50428479131517

   => Energetics <=

    Nuclear Repulsion Energy =            279.3921729571761148
    One-Electron Energy =               -1402.2979358491152198
    Two-Electron Energy =                 582.4014781006238763
    Total Energy =                       -540.5042847913151718



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -94.2649      Y:   287.7267      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:    97.7165      Y:  -297.6838      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.4516      Y:    -9.9571      Z:     0.0000     Total:    10.5384

  Dipole Moment: [D]
     X:     8.7732      Y:   -25.3084      Z:     0.0000     Total:    26.7859


*** tstop() called on g1 at Wed Mar 13 13:18:14 2019
Module time:
	user time   =      94.43 seconds =       1.57 minutes
	system time =       1.01 seconds =       0.02 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =    6923.50 seconds =     115.39 minutes
	system time =      75.34 seconds =       1.26 minutes
	total time  =       2479 seconds =      41.32 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:18:14 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5042847913151718 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4516084540488152 [Eh]
	 Opposite-Spin Energy      =      -1.1877604430741180 [Eh]
	 Correlation Energy        =      -1.6393688971229332 [Eh]
	 Total Energy              =    -542.1436536884381212 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1505361513496050 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4253125316889415 [Eh]
	 SCS Correlation Energy    =      -1.5758486830385465 [Eh]
	 SCS Total Energy          =    -542.0801334743537154 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:18:19 2019
Module time:
	user time   =      13.55 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6937.05 seconds =     115.62 minutes
	system time =      75.78 seconds =       1.26 minutes
	total time  =       2484 seconds =      41.40 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.14365368843812)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045555699436        0.000000000000        0.000000000000
        2     -542.143653688438      -61.557420029427      -61.557420029427

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.1   -61.557420
Molecule: Setting geometry variable R to 4.200000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:18:19 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.046647756952     6.176155340973     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28238  B =      0.00307  C =      0.00304 [cm^-1]
  Rotational constants: A =   8465.43961  B =     91.98137  C =     91.04688 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7794944992E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.96844460520790   -3.09684e+01   2.37472e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -159.14934838510769   -1.28181e+02   2.70444e-01 
   @DF-RHF iter   2:  -290.16911448886486   -1.31020e+02   1.55332e-01 DIIS
   @DF-RHF iter   3:  -295.16575440301108   -4.99664e+00   3.30031e-02 DIIS
   @DF-RHF iter   4:  -296.67732893867270   -1.51157e+00   8.01194e-03 DIIS
   @DF-RHF iter   5:  -296.72286033141563   -4.55314e-02   1.56335e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72564568224010   -2.78535e-03   1.75881e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72564676999900   -1.08776e-06   1.47378e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72564677000003   -1.02318e-12   2.32339e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.434759     2Ap    -5.283241     3Ap    -5.283083  
       1App   -5.283071     4Ap    -1.976757     5Ap    -1.976708  
       2App   -1.976695     3App   -1.976529     6Ap    -1.976528  
       7Ap    -0.581894     4App   -0.103478     8Ap    -0.103461  
       9Ap    -0.103093  

    Virtual:                                                              

      10Ap     0.154978    11Ap     0.218841    12Ap     0.232314  
       5App    0.300889    13Ap     0.303158    14Ap     0.308540  
      15Ap     0.355821    16Ap     0.399230    17Ap     0.433221  
      18Ap     0.459254     6App    0.469670    19Ap     0.541160  
      20Ap     0.566775     7App    0.583327    21Ap     0.605617  
      22Ap     0.659694    23Ap     0.683953     8App    0.700249  
      24Ap     0.721995     9App    0.766298    25Ap     0.776634  
      26Ap     0.811929    27Ap     0.823126    10App    0.824000  
      28Ap     0.856699    29Ap     0.870741    11App    0.891778  
      30Ap     0.891781    12App    0.891871    31Ap     0.892068  
      32Ap     0.900472    13App    0.924418    33Ap     0.979192  
      34Ap     1.009441    35Ap     1.063732    36Ap     1.158304  
      37Ap     1.177629    38Ap     1.301204    39Ap     1.342622  
      14App    1.585631    40Ap     1.654446    41Ap     1.737545  
      42Ap     1.769750    43Ap     1.812557    44Ap     1.820580  
      45Ap     1.852308    46Ap     1.919397    15App    2.003472  
      47Ap     2.010694    48Ap     2.128763    16App    2.129100  
      17App    2.142090    49Ap     2.152098    18App    2.211698  
      19App    2.243755    50Ap     2.252573    20App    2.272286  
      51Ap     2.290575    52Ap     2.338723    21App    2.365337  
      53Ap     2.405057    54Ap     2.422204    55Ap     2.444396  
      22App    2.462518    56Ap     2.491335    23App    2.525141  
      57Ap     2.644772    58Ap     2.705176    59Ap     2.726166  
      24App    2.760929    60Ap     2.786107    61Ap     2.905107  
      25App    2.913070    26App    2.930774    62Ap     3.009558  
      63Ap     3.029172    64Ap     3.118398    27App    3.178622  
      65Ap     3.198785    66Ap     3.236711    67Ap     3.283944  
      68Ap     3.317710    69Ap     3.416650    70Ap     3.496664  
      28App    3.505708    71Ap     3.565247    72Ap     3.643082  
      73Ap     3.941648    29App    3.993649    30App    4.016008  
      31App    4.063086    32App    4.108157    33App    4.156932  
      34App    4.180409    35App    4.280880    74Ap     4.319962  
      75Ap     4.348306    36App    4.419415    76Ap     4.438587  
      37App    4.441599    77Ap     4.499156    78Ap     4.666827  
      79Ap     4.828430    80Ap     4.929814    81Ap     5.052009  
      82Ap     5.096351    38App    5.231856    83Ap     5.259206  
      84Ap     5.473280    85Ap     5.880960    86Ap     6.258415  
      87Ap     6.272973    88Ap     6.377264    89Ap     6.396679  
      39App   19.428177    90Ap    19.429623    91Ap    19.459799  
      92Ap    19.506003    93Ap    19.726207    94Ap    26.729733  
      95Ap    26.885974    96Ap    26.987294    97Ap    56.645915  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72564677000003

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3327018785571454
    Two-Electron Energy =                 228.6070551085571196
    Total Energy =                       -296.7256467700000258


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.046647756952     6.176155340973     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28238  B =      0.00307  C =      0.00304 [cm^-1]
  Rotational constants: A =   8465.43961  B =     91.98137  C =     91.04688 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4885115106E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73017845301183   -2.96730e+02   1.25118e-03 
   @DF-RHF iter   1:  -296.74251997563982   -1.23415e-02   1.65407e-04 
   @DF-RHF iter   2:  -296.74359305266984   -1.07308e-03   5.00319e-05 DIIS
   @DF-RHF iter   3:  -296.74373281711058   -1.39764e-04   9.21512e-06 DIIS
   @DF-RHF iter   4:  -296.74373554746262   -2.73035e-06   3.05067e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74373581253576   -2.65073e-07   1.22839e-09 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74373581253553    2.27374e-13   1.27788e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465057     2Ap    -5.313240     1App   -5.313240  
       3Ap    -5.313240     4Ap    -2.007139     5Ap    -2.007138  
       2App   -2.007138     6Ap    -2.007137     3App   -2.007137  
       7Ap    -0.608019     4App   -0.126386     8Ap    -0.126381  
       9Ap    -0.126356  

    Virtual:                                                              

      10Ap     0.103563    11Ap     0.146865    12Ap     0.156568  
       5App    0.182646    13Ap     0.183250    14Ap     0.189497  
       6App    0.193932    15Ap     0.208043    16Ap     0.213469  
      17Ap     0.217576    18Ap     0.232535     7App    0.251286  
       8App    0.270846    19Ap     0.272124    20Ap     0.281007  
      21Ap     0.294186    22Ap     0.298550    23Ap     0.313477  
       9App    0.318063    24Ap     0.320385    10App    0.323825  
      25Ap     0.340243    11App    0.345701    26Ap     0.346606  
      27Ap     0.351505    12App    0.363401    13App    0.372490  
      28Ap     0.373625    29Ap     0.379836    30Ap     0.399637  
      31Ap     0.402032    14App    0.411039    32Ap     0.411368  
      33Ap     0.435240    34Ap     0.438901    35Ap     0.440255  
      15App    0.441240    16App    0.446052    36Ap     0.460288  
      17App    0.470429    37Ap     0.488954    38Ap     0.490787  
      18App    0.496092    39Ap     0.512515    40Ap     0.515801  
      19App    0.527641    41Ap     0.531122    20App    0.539594  
      42Ap     0.543602    43Ap     0.552821    21App    0.556616  
      44Ap     0.564960    45Ap     0.571733    22App    0.583219  
      46Ap     0.587945    47Ap     0.596848    48Ap     0.618949  
      23App    0.627858    49Ap     0.630206    50Ap     0.637439  
      51Ap     0.643022    24App    0.669205    52Ap     0.675920  
      53Ap     0.687201    54Ap     0.703824    25App    0.708685  
      55Ap     0.712138    26App    0.717384    56Ap     0.719555  
      27App    0.719822    28App    0.727341    57Ap     0.729575  
      58Ap     0.735982    29App    0.752688    59Ap     0.763020  
      60Ap     0.769726    30App    0.769910    61Ap     0.780759  
      31App    0.790373    62Ap     0.791686    63Ap     0.805592  
      64Ap     0.832285    65Ap     0.852361    32App    0.853922  
      66Ap     0.870714    67Ap     0.884173    68Ap     0.889513  
      33App    0.900563    34App    0.912777    69Ap     0.917544  
      70Ap     0.948376    71Ap     0.957697    35App    0.985954  
      72Ap     1.000270    73Ap     1.015504    74Ap     1.031477  
      75Ap     1.048510    76Ap     1.086363    77Ap     1.088192  
      78Ap     1.112536    36App    1.117041    79Ap     1.182212  
      80Ap     1.218853    81Ap     1.295654    37App    1.315668  
      82Ap     1.339326    38App    1.368547    83Ap     1.373586  
      84Ap     1.386227    39App    1.386867    85Ap     1.386873  
      40App    1.386949    41App    1.389299    86Ap     1.391168  
      42App    1.409373    87Ap     1.415600    88Ap     1.419237  
      89Ap     1.427503    43App    1.441691    90Ap     1.459851  
      44App    1.483152    91Ap     1.486758    45App    1.489434  
      92Ap     1.496214    93Ap     1.506146    46App    1.517511  
      94Ap     1.526443    95Ap     1.563484    96Ap     1.576837  
      47App    1.579459    97Ap     1.588340    48App    1.604236  
      98Ap     1.610607    99Ap     1.638221    49App    1.644014  
     100Ap     1.644943    50App    1.667682   101Ap     1.677506  
     102Ap     1.695555    51App    1.697767    52App    1.701213  
     103Ap     1.702153   104Ap     1.708307   105Ap     1.716757  
      53App    1.735576   106Ap     1.741430   107Ap     1.759360  
     108Ap     1.772976    54App    1.789915   109Ap     1.803649  
     110Ap     1.819336   111Ap     1.842489   112Ap     1.853550  
      55App    1.888448   113Ap     1.891890   114Ap     1.919355  
      56App    1.926593   115Ap     1.939895    57App    2.010943  
     116Ap     2.024375    58App    2.029642   117Ap     2.029810  
      59App    2.036859   118Ap     2.045090   119Ap     2.056695  
     120Ap     2.088491   121Ap     2.125436    60App    2.146819  
     122Ap     2.159516   123Ap     2.215558    61App    2.225094  
     124Ap     2.236025    62App    2.257949   125Ap     2.367573  
     126Ap     2.388585    63App    2.452428   127Ap     2.457907  
      64App    2.468869   128Ap     2.489614   129Ap     2.550157  
     130Ap     2.573392   131Ap     2.596024    65App    2.672033  
     132Ap     2.685455    66App    2.746963   133Ap     2.782741  
     134Ap     2.851618   135Ap     2.934718   136Ap     2.967527  
     137Ap     3.127155   138Ap     3.179060   139Ap     3.183722  
     140Ap     3.301973   141Ap     3.340451   142Ap     3.542177  
     143Ap     3.591918    67App    3.694702   144Ap     3.727293  
      68App    3.748878   145Ap     3.748884    69App    3.748909  
     146Ap     3.749456    70App    3.749834   147Ap     3.753583  
      71App    3.773447   148Ap     3.774391    72App    3.825628  
     149Ap     3.898656    73App    3.898915    74App    3.935460  
      75App    3.945775   150Ap     3.961463    76App    3.975320  
      77App    3.988204   151Ap     4.026546    78App    4.088212  
      79App    4.093212   152Ap     4.101826   153Ap     4.115740  
     154Ap     4.135342   155Ap     4.198940   156Ap     4.242244  
      80App    4.245694   157Ap     4.263516   158Ap     4.289445  
     159Ap     4.311875    81App    4.319423    82App    4.391187  
     160Ap     4.404479    83App    4.428184   161Ap     4.449410  
      84App    4.463611   162Ap     4.473075   163Ap     4.521725  
      85App    4.555728   164Ap     4.558100   165Ap     4.610864  
      86App    4.656720   166Ap     4.659191    87App    4.663010  
     167Ap     4.680101    88App    4.696101   168Ap     4.703829  
      89App    4.729309   169Ap     4.743896    90App    4.762869  
      91App    4.773818   170Ap     4.780776   171Ap     4.801762  
     172Ap     4.814676    92App    4.856954   173Ap     4.858468  
     174Ap     4.869695    93App    4.878081    94App    4.897497  
     175Ap     4.909251    95App    4.915231    96App    4.921965  
     176Ap     4.933210   177Ap     4.946341    97App    4.948257  
     178Ap     4.954394   179Ap     4.963078    98App    4.965047  
      99App    4.988451   180Ap     5.008752   181Ap     5.046063  
     182Ap     5.052760   100App    5.081961   183Ap     5.091198  
     184Ap     5.104610   101App    5.130288   185Ap     5.149532  
     102App    5.190534   186Ap     5.205437   187Ap     5.256786  
     188Ap     5.262251   103App    5.292701   189Ap     5.308908  
     190Ap     5.335421   191Ap     5.376652   192Ap     5.447133  
     193Ap     5.480597   104App    5.501359   194Ap     5.510563  
     195Ap     5.563556   196Ap     5.594769   197Ap     5.632489  
     198Ap     5.697571   199Ap     5.800227   200Ap     5.856615  
     201Ap     5.884160   202Ap     5.926357   203Ap     5.963192  
     105App    5.986982   204Ap     6.097856   106App    6.104898  
     205Ap     6.218067   206Ap     6.233170   107App    6.255090  
     108App    6.335329   207Ap     6.370343   109App    6.405715  
     110App    6.472853   111App    6.506440   208Ap     6.508381  
     112App    6.544018   209Ap     6.583310   113App    6.633021  
     210Ap     6.640835   114App    6.783667   211Ap     6.791349  
     212Ap     6.808768   115App    6.822292   213Ap     6.954428  
     214Ap     6.999172   116App    7.078554   215Ap     7.130212  
     216Ap     7.154941   117App    7.236132   118App    7.329444  
     217Ap     7.343361   119App    7.355571   120App    7.401661  
     121App    7.450564   122App    7.455866   218Ap     7.476503  
     123App    7.548913   124App    7.596876   219Ap     7.623282  
     220Ap     7.706235   125App    7.762826   221Ap     7.866369  
     126App    7.912737   222Ap     7.938245   223Ap     7.975617  
     224Ap     8.075386   225Ap     8.127857   226Ap     8.198708  
     227Ap     8.350470   228Ap     8.402721   229Ap     8.716434  
     230Ap     8.768807   231Ap     8.853558   232Ap     8.892696  
     233Ap     8.960164   234Ap     9.472887   235Ap     9.494247  
     236Ap     9.547256   237Ap     9.600895   238Ap     9.832542  
     239Ap     9.864204   240Ap    11.494420   241Ap    11.697010  
     242Ap    14.973649   243Ap    15.013264   244Ap    15.379366  
     127App   35.496682   245Ap    35.501143   246Ap    35.537692  
     247Ap    43.728106   248Ap    67.396556   249Ap    67.574080  
     250Ap    94.724561   251Ap    94.793149   252Ap    95.263955  
     253Ap   118.946586  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74373581253553

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6322567324534702
    Two-Electron Energy =                 227.8885209199179371
    Total Energy =                       -296.7437358125355331



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -96.6901      Y:   291.7811      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:   100.5586      Y:  -303.4546      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.8685      Y:   -11.6735      Z:     0.0000     Total:    12.2978

  Dipole Moment: [D]
     X:     9.8328      Y:   -29.6711      Z:     0.0000     Total:    31.2579


*** tstop() called on g1 at Wed Mar 13 13:18:46 2019
Module time:
	user time   =      75.34 seconds =       1.26 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =         27 seconds =       0.45 minutes
Total time:
	user time   =    7012.86 seconds =     116.88 minutes
	system time =      76.33 seconds =       1.27 minutes
	total time  =       2511 seconds =      41.85 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:18:46 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7437358125355331 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2116519441171705 [Eh]
	 Opposite-Spin Energy      =      -0.3802152044700694 [Eh]
	 Correlation Energy        =      -0.5918671485872400 [Eh]
	 Total Energy              =    -297.3356029611227882 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705506480390568 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4562582453640833 [Eh]
	 SCS Correlation Energy    =      -0.5268088934031401 [Eh]
	 SCS Total Energy          =    -297.2705447059386756 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:18:49 2019
Module time:
	user time   =       9.62 seconds =       0.16 minutes
	system time =       0.26 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    7022.48 seconds =     117.04 minutes
	system time =      76.59 seconds =       1.28 minutes
	total time  =       2514 seconds =      41.90 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33560296112279)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:18:49 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -2.046647756952     6.176155340973     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28238  B =      0.00307  C =      0.00304 [cm^-1]
  Rotational constants: A =   8465.43961  B =     91.98137  C =     91.04688 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7794944992E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127076612526   -2.41091e+02   8.26424e-02 
   @DF-RHF iter   1:  -243.22959766053839   -2.13833e+00   1.04185e-02 
   @DF-RHF iter   2:  -243.36107005527842   -1.31472e-01   4.27378e-03 DIIS
   @DF-RHF iter   3:  -243.38496815197465   -2.38981e-02   1.02940e-03 DIIS
   @DF-RHF iter   4:  -243.38723625393939   -2.26810e-03   2.55719e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38741273265350   -1.76479e-04   8.29868e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38741273449961   -1.84610e-09   4.59804e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792118     3Ap   -15.791975  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525462  
       7Ap    -1.389839     8Ap    -1.375725     9Ap    -1.136076  
      10Ap    -1.037861    11Ap    -0.979944    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861587     1App   -0.827972  
      15Ap    -0.801285     2App   -0.746795    16Ap    -0.727889  
       3App   -0.623849     4App   -0.594414  

    Virtual:                                                              

      17Ap    -0.017739     5App    0.006778    18Ap     0.019114  
      19Ap     0.023046    20Ap     0.053811    21Ap     0.068655  
      22Ap     0.090305    23Ap     0.114729     6App    0.116608  
      24Ap     0.120752     7App    0.169373    25Ap     0.169455  
      26Ap     0.171010    27Ap     0.195322    28Ap     0.222802  
      29Ap     0.315027    30Ap     0.325077    31Ap     0.368723  
       8App    0.470428    32Ap     0.496676    33Ap     0.519506  
       9App    0.533818    34Ap     0.545087    35Ap     0.564750  
      36Ap     0.575298    37Ap     0.696948    38Ap     0.701516  
      10App    0.723508    39Ap     0.724958    40Ap     0.742668  
      41Ap     0.775567    42Ap     0.786887    11App    0.817742  
      12App    0.839294    43Ap     0.852083    44Ap     0.884592  
      45Ap     0.909080    13App    0.927059    46Ap     0.935540  
      47Ap     0.944859    48Ap     0.985161    14App    0.985366  
      49Ap     0.987352    15App    0.987364    50Ap     0.989170  
      16App    1.088532    51Ap     1.089072    52Ap     1.092131  
      53Ap     1.115533    54Ap     1.122881    55Ap     1.195023  
      17App    1.219655    18App    1.288364    56Ap     1.297208  
      19App    1.300197    20App    1.378068    21App    1.397811  
      57Ap     1.404418    58Ap     1.434250    59Ap     1.514950  
      22App    1.618360    23App    1.666595    60Ap     1.743863  
      61Ap     1.785724    24App    1.849555    62Ap     1.882335  
      25App    1.891278    63Ap     1.927497    26App    1.939905  
      64Ap     1.952219    65Ap     1.975933    66Ap     2.001176  
      67Ap     2.012890    27App    2.066013    68Ap     2.093392  
      69Ap     2.106242    70Ap     2.164498    71Ap     2.269773  
      72Ap     2.330406    73Ap     2.417154    28App    2.423634  
      74Ap     2.430969    75Ap     2.500772    76Ap     2.561464  
      29App    2.595256    77Ap     2.631423    30App    2.652800  
      31App    2.686290    32App    2.778283    78Ap     2.801485  
      33App    2.927552    34App    2.972886    79Ap     3.067684  
      35App    3.115648    80Ap     3.138241    81Ap     3.164590  
      82Ap     3.182261    83Ap     3.258320    84Ap     3.340555  
      85Ap     3.386069    86Ap     3.419453    87Ap     3.809010  
      88Ap     3.872702    36App    7.737300    89Ap     7.737853  
      90Ap     7.750541    91Ap     9.157764    92Ap    10.168796  
      37App   10.168824    93Ap    10.169210    38App   10.169213  
      94Ap    10.169838    39App   53.951709    95Ap    53.954113  
      96Ap    54.006440    97Ap   128.346619  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741273449961

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388263478507497
    Two-Electron Energy =                 266.1083817290237903
    Total Energy =                       -243.3874127344996054


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -2.046647756952     6.176155340973     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28238  B =      0.00307  C =      0.00304 [cm^-1]
  Rotational constants: A =   8465.43961  B =     91.98137  C =     91.04688 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4885115106E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52208151874885   -2.43522e+02   1.33626e-02 
   @DF-RHF iter   1:  -243.66289672340147   -1.40815e-01   4.22544e-04 
   @DF-RHF iter   2:  -243.66383309253177   -9.36369e-04   7.48770e-05 DIIS
   @DF-RHF iter   3:  -243.66389682839701   -6.37359e-05   2.75932e-05 DIIS
   @DF-RHF iter   4:  -243.66390630241671   -9.47402e-06   7.09561e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66390732582826   -1.02341e-06   1.55052e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66390732582798    2.84217e-13   7.95120e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789514     2Ap   -15.789431     3Ap   -15.787256  
       4Ap   -11.595721     5Ap   -11.440113     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142974  
      10Ap    -1.041996    11Ap    -0.976964    12Ap    -0.938346  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797593     2App   -0.745549    16Ap    -0.727186  
       3App   -0.622279     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084919    18Ap    -0.056297    19Ap    -0.054076  
       5App   -0.034378    20Ap    -0.034050    21Ap    -0.022864  
      22Ap    -0.012850     6App   -0.011753    23Ap    -0.009497  
      24Ap    -0.000052     7App    0.017315    25Ap     0.029955  
      26Ap     0.040872     8App    0.046534    27Ap     0.046574  
      28Ap     0.059008     9App    0.059885    10App    0.077283  
      29Ap     0.079367    30Ap     0.094017    11App    0.099837  
      31Ap     0.100087    32Ap     0.113106    12App    0.118958  
      33Ap     0.120870    13App    0.128049    34Ap     0.134227  
      35Ap     0.138014    14App    0.146426    36Ap     0.146604  
      15App    0.149773    37Ap     0.151159    38Ap     0.163295  
      39Ap     0.169666    40Ap     0.178290    16App    0.180851  
      41Ap     0.181634    17App    0.193477    42Ap     0.194631  
      43Ap     0.201410    44Ap     0.221921    45Ap     0.227727  
      18App    0.231305    46Ap     0.246131    19App    0.254765  
      47Ap     0.257878    48Ap     0.263938    20App    0.273024  
      49Ap     0.273307    50Ap     0.277673    51Ap     0.303700  
      21App    0.306266    52Ap     0.312731    53Ap     0.322600  
      22App    0.335588    54Ap     0.336379    23App    0.339383  
      55Ap     0.354390    56Ap     0.357198    57Ap     0.369768  
      58Ap     0.377440    24App    0.380785    59Ap     0.388515  
      60Ap     0.400656    25App    0.406673    61Ap     0.412211  
      62Ap     0.417863    63Ap     0.429786    64Ap     0.439034  
      26App    0.441659    65Ap     0.443864    66Ap     0.462419  
      27App    0.475633    67Ap     0.477908    28App    0.512789  
      68Ap     0.514120    69Ap     0.529920    29App    0.542670  
      70Ap     0.555452    30App    0.561704    71Ap     0.577094  
      31App    0.594293    72Ap     0.598514    32App    0.609450  
      73Ap     0.619372    74Ap     0.622800    33App    0.623963  
      75Ap     0.626411    34App    0.629750    76Ap     0.638805  
      77Ap     0.650825    35App    0.652368    78Ap     0.664794  
      79Ap     0.686709    80Ap     0.702139    81Ap     0.720281  
      36App    0.740412    82Ap     0.740963    37App    0.757683  
      83Ap     0.763445    84Ap     0.776053    85Ap     0.781566  
      38App    0.785617    86Ap     0.801457    87Ap     0.822603  
      88Ap     0.863099    89Ap     0.883749    90Ap     0.899893  
      39App    0.927642    91Ap     0.927983    92Ap     0.947658  
      40App    0.961075    93Ap     0.965037    94Ap     0.973895  
      41App    0.980483    95Ap     1.001861    96Ap     1.019073  
      97Ap     1.041447    42App    1.054878    98Ap     1.062509  
      43App    1.065387    44App    1.088900    99Ap     1.098986  
      45App    1.110551   100Ap     1.131280   101Ap     1.149313  
      46App    1.165833   102Ap     1.173056   103Ap     1.201833  
      47App    1.205873   104Ap     1.230481    48App    1.239057  
     105Ap     1.280958    49App    1.287571   106Ap     1.299841  
     107Ap     1.332517    50App    1.366900   108Ap     1.370125  
     109Ap     1.377610   110Ap     1.403224   111Ap     1.445596  
     112Ap     1.461490   113Ap     1.499717    51App    1.512162  
     114Ap     1.512583    52App    1.548219   115Ap     1.567976  
     116Ap     1.598286   117Ap     1.619312   118Ap     1.633417  
      53App    1.639929   119Ap     1.664981    54App    1.677647  
      55App    1.714545   120Ap     1.735593   121Ap     1.842475  
      56App    1.849728    57App    1.868667   122Ap     1.870954  
      58App    1.879154    59App    1.880340   123Ap     1.880342  
     124Ap     1.880614    60App    1.880676   125Ap     1.889184  
      61App    1.894748   126Ap     1.902573   127Ap     1.929090  
     128Ap     1.938346   129Ap     1.945119    62App    1.978315  
     130Ap     1.988817   131Ap     1.993750   132Ap     2.002730  
     133Ap     2.039617   134Ap     2.099444    63App    2.174438  
      64App    2.214719   135Ap     2.214923    65App    2.219669  
     136Ap     2.225525   137Ap     2.243858   138Ap     2.251154  
     139Ap     2.308234   140Ap     2.383203   141Ap     2.408558  
     142Ap     2.448207   143Ap     2.529053    66App    2.547811  
      67App    2.601818   144Ap     2.623795    68App    2.688947  
     145Ap     2.755870   146Ap     2.801277   147Ap     2.831694  
     148Ap     2.878751    69App    2.883790   149Ap     2.899805  
     150Ap     2.925981   151Ap     2.970560    70App    2.991944  
      71App    3.001662   152Ap     3.027466   153Ap     3.044671  
      72App    3.065712   154Ap     3.068576    73App    3.138065  
     155Ap     3.156741    74App    3.157881    75App    3.186126  
     156Ap     3.207173   157Ap     3.238857   158Ap     3.262706  
      76App    3.282947   159Ap     3.284547    77App    3.294503  
      78App    3.300036   160Ap     3.317689    79App    3.325481  
     161Ap     3.334006    80App    3.351112   162Ap     3.361263  
     163Ap     3.415402   164Ap     3.426160   165Ap     3.463595  
      81App    3.486745    82App    3.521777   166Ap     3.545330  
     167Ap     3.565276   168Ap     3.585321    83App    3.589470  
      84App    3.628994   169Ap     3.638248    85App    3.657436  
     170Ap     3.664808   171Ap     3.691706    86App    3.735226  
     172Ap     3.740204   173Ap     3.800735    87App    3.822383  
     174Ap     3.875840    88App    3.901442   175Ap     3.930329  
      89App    3.932549   176Ap     3.948139    90App    4.017838  
     177Ap     4.035346    91App    4.042497   178Ap     4.048116  
     179Ap     4.091243   180Ap     4.105335    92App    4.124438  
     181Ap     4.142865    93App    4.179277   182Ap     4.204549  
      94App    4.206267    95App    4.215473   183Ap     4.221031  
     184Ap     4.237871    96App    4.240008   185Ap     4.272982  
      97App    4.288496   186Ap     4.307125    98App    4.345599  
     187Ap     4.359312    99App    4.387449   188Ap     4.429182  
     189Ap     4.430552   100App    4.453952   190Ap     4.463923  
     191Ap     4.504168   192Ap     4.530495   193Ap     4.561092  
     194Ap     4.577679   195Ap     4.605800   196Ap     4.628802  
     101App    4.671003   197Ap     4.713027   198Ap     4.822398  
     199Ap     4.867495   200Ap     4.917153   201Ap     4.942776  
     202Ap     4.943348   102App    4.965303   103App    4.981953  
     203Ap     4.990669   104App    5.014109   204Ap     5.026873  
     105App    5.039694   106App    5.075987   205Ap     5.108406  
     107App    5.143127   108App    5.201946   206Ap     5.241877  
     109App    5.270858   207Ap     5.272537   208Ap     5.337053  
     209Ap     5.384322   110App    5.393732   111App    5.398898  
     210Ap     5.456120   211Ap     5.495496   112App    5.515894  
     212Ap     5.554838   213Ap     5.566475   113App    5.571150  
     114App    5.610257   214Ap     5.633029   215Ap     5.671864  
     115App    5.744032   216Ap     5.773405   116App    5.795181  
     217Ap     5.819059   117App    5.850941   118App    5.866710  
     218Ap     5.883988   219Ap     5.939717   220Ap     5.989048  
     119App    6.012890   221Ap     6.032781   120App    6.085118  
     222Ap     6.106222   223Ap     6.150001   224Ap     6.168868  
     225Ap     6.316598   226Ap     6.441267   227Ap     6.599172  
     228Ap     6.734262   229Ap     6.813741   230Ap     6.969038  
     231Ap     7.050002   232Ap     7.126031   233Ap     7.165944  
     234Ap     7.318498   121App   10.043545   235Ap    10.048888  
     236Ap    10.089385   122App   10.102741   123App   10.103076  
     237Ap    10.103083   124App   10.103185   238Ap    10.103213  
     239Ap    10.105450   240Ap    10.120094   125App   12.580876  
     241Ap    12.581250   126App   12.587363   242Ap    12.593880  
     243Ap    12.618790   244Ap    16.912713   245Ap    24.412946  
     246Ap    24.734199   247Ap    34.010658   248Ap    34.079896  
     249Ap    34.527618   127App   84.034877   250Ap    84.040151  
     251Ap    84.083217   252Ap    88.089160   253Ap   288.898787  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390732582798

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988394098834306
    Two-Electron Energy =                 266.3919001997280702
    Total Energy =                       -243.6639073258280064



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4304      Z:     0.0000     Total:     1.4307


*** tstop() called on g1 at Wed Mar 13 13:19:17 2019
Module time:
	user time   =      83.67 seconds =       1.39 minutes
	system time =       0.75 seconds =       0.01 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =    7106.16 seconds =     118.44 minutes
	system time =      77.34 seconds =       1.29 minutes
	total time  =       2542 seconds =      42.37 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:19:17 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639073258279780 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392736775661956 [Eh]
	 Opposite-Spin Energy      =      -0.8067082093275364 [Eh]
	 Correlation Energy        =      -1.0459818868937321 [Eh]
	 Total Energy              =    -244.7098892127217198 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797578925220652 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680498511930437 [Eh]
	 SCS Correlation Energy    =      -1.0478077437151088 [Eh]
	 SCS Total Energy          =    -244.7117150695430894 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:19:21 2019
Module time:
	user time   =      10.67 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7116.83 seconds =     118.61 minutes
	system time =      77.69 seconds =       1.29 minutes
	total time  =       2546 seconds =      42.43 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70988921272172)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:19:21 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.046647756952     6.176155340973     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28238  B =      0.00307  C =      0.00304 [cm^-1]
  Rotational constants: A =   8465.43961  B =     91.98137  C =     91.04688 [MHz]
  Nuclear repulsion =  278.018482241953564

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7794944992E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41411908860562   -2.88414e+02   2.45842e-01 
   @DF-RHF iter   1:  -421.73774685981124   -1.33324e+02   2.48647e-01 
   @DF-RHF iter   2:  -411.83492591727713    9.90282e+00   2.03439e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -497.12949773532432   -8.52946e+01   1.35036e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -451.07257082744127    4.60569e+01   9.48632e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   5:  -393.20657902761548    5.78660e+01   1.46536e-01 DIIS
   @DF-RHF iter   6:  -515.47872647280474   -1.22272e+02   8.35890e-02 DIIS
   @DF-RHF iter   7:  -520.95371620046876   -5.47499e+00   6.02646e-02 DIIS
   @DF-RHF iter   8:  -533.63782718569905   -1.26841e+01   4.18469e-02 DIIS
   @DF-RHF iter   9:  -540.12497233469708   -6.48715e+00   8.00310e-03 DIIS
   @DF-RHF iter  10:  -540.18625394275296   -6.12816e-02   3.44439e-03 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.20733469866695   -2.10808e-02   8.79499e-05 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.20739378540918   -5.90867e-05   1.03090e-06 SOSCF, nmicro = 10
   @DF-RHF iter  13:  -540.20739379053805   -5.12887e-09   9.58648e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.709801     2Ap   -15.700892     3Ap   -15.692705  
       4Ap   -11.510304     5Ap   -11.376704     6Ap    -7.531701  
       7Ap    -5.380678     8Ap    -5.379782     1App   -5.379710  
       9Ap    -2.074214    10Ap    -2.073925     2App   -2.073850  
       3App   -2.072925    11Ap    -2.072924    12Ap    -1.435597  
      13Ap    -1.302817    14Ap    -1.280436    15Ap    -1.057850  
      16Ap    -0.949672    17Ap    -0.889494    18Ap    -0.846590  
      19Ap    -0.773890    20Ap    -0.765921     4App   -0.745470  
      21Ap    -0.720908    22Ap    -0.678030     5App   -0.665206  
      23Ap    -0.656669     6App   -0.528239     7App   -0.510571  
      24Ap    -0.201185    25Ap    -0.198297     8App   -0.197961  

    Virtual:                                                              

      26Ap     0.073556     9App    0.095844    27Ap     0.100720  
      28Ap     0.126850    29Ap     0.150492    30Ap     0.174732  
      10App    0.185931    31Ap     0.187919    32Ap     0.211939  
      33Ap     0.263252    34Ap     0.310031    35Ap     0.402844  
      36Ap     0.414517    37Ap     0.456861    11App    0.543496  
      38Ap     0.574553    39Ap     0.579491    40Ap     0.604183  
      12App    0.619721    41Ap     0.633096    42Ap     0.655011  
      43Ap     0.676483    44Ap     0.727817    13App    0.730537  
      45Ap     0.730680    46Ap     0.772474    47Ap     0.776270  
      48Ap     0.790775    14App    0.794057    49Ap     0.794963  
      15App    0.795431    50Ap     0.797226    16App    0.797230  
      51Ap     0.813990    52Ap     0.817076    53Ap     0.867191  
      54Ap     0.894161    17App    0.911350    18App    0.932298  
      55Ap     0.972447    56Ap     0.984530    19App    1.010328  
      57Ap     1.025556    58Ap     1.038051    59Ap     1.188026  
      60Ap     1.209673    61Ap     1.283485    20App    1.294109  
      21App    1.382438    62Ap     1.386407    22App    1.401567  
      23App    1.470357    24App    1.488521    63Ap     1.490147  
      64Ap     1.526077    65Ap     1.591039    25App    1.687335  
      26App    1.744010    66Ap     1.836259    67Ap     1.883561  
      27App    1.930033    68Ap     1.958837    28App    1.976893  
      69Ap     2.015848    29App    2.037488    70Ap     2.037799  
      71Ap     2.058720    72Ap     2.094025    73Ap     2.101205  
      30App    2.142570    74Ap     2.175756    75Ap     2.197053  
      76Ap     2.247665    77Ap     2.358449    78Ap     2.407140  
      31App    2.496722    79Ap     2.519013    80Ap     2.522670  
      81Ap     2.583103    82Ap     2.645310    32App    2.685375  
      83Ap     2.721211    33App    2.748560    34App    2.780181  
      35App    2.860709    84Ap     2.875504    36App    3.013443  
      37App    3.064253    85Ap     3.144504    38App    3.190619  
      86Ap     3.214514    87Ap     3.252064    88Ap     3.278146  
      89Ap     3.349557    90Ap     3.439988    91Ap     3.480766  
      92Ap     3.505714    93Ap     3.900125    94Ap     3.965936  
      39App   19.331689    95Ap    19.333040    96Ap    19.362798  
      97Ap    56.548972  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.20739379053805

   => Energetics <=

    Nuclear Repulsion Energy =            278.0184822419535635
    One-Electron Energy =               -1399.5819148659056737
    Two-Electron Energy =                 581.3560388334141180
    Total Energy =                       -540.2073937905380490


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.046647756952     6.176155340973     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28238  B =      0.00307  C =      0.00304 [cm^-1]
  Rotational constants: A =   8465.43961  B =     91.98137  C =     91.04688 [MHz]
  Nuclear repulsion =  278.018482241953564

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4885115106E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.34651289448504   -5.40347e+02   1.34225e-02 
   @DF-RHF iter   1:  -540.50029187841471   -1.53779e-01   4.55866e-04 
   @DF-RHF iter   2:  -540.50219921631094   -1.90734e-03   9.24976e-05 DIIS
   @DF-RHF iter   3:  -540.50236572085669   -1.66505e-04   3.67020e-05 DIIS
   @DF-RHF iter   4:  -540.50238643238220   -2.07115e-05   9.95873e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.50238931990793   -2.88753e-06   1.02160e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.50238931991157   -3.63798e-12   7.75362e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.705225     2Ap   -15.695005     3Ap   -15.686574  
       4Ap   -11.503397     5Ap   -11.367320     6Ap    -7.561236  
       7Ap    -5.409838     8Ap    -5.409216     1App   -5.409158  
       9Ap    -2.103787    10Ap    -2.103573     2App   -2.103507  
       3App   -2.102811    11Ap    -2.102809    12Ap    -1.443697  
      13Ap    -1.311942    14Ap    -1.290211    15Ap    -1.063107  
      16Ap    -0.952215    17Ap    -0.884932    18Ap    -0.842523  
      19Ap    -0.769322    20Ap    -0.761747     4App   -0.742188  
      21Ap    -0.715150    22Ap    -0.703520     5App   -0.661917  
      23Ap    -0.653847     6App   -0.525444     7App   -0.507054  
      24Ap    -0.223470    25Ap    -0.221012     8App   -0.220735  

    Virtual:                                                              

      26Ap     0.000196    27Ap     0.023356    28Ap     0.041417  
      29Ap     0.066647    30Ap     0.070783     9App    0.072482  
      10App    0.086695    31Ap     0.092849    11App    0.106062  
      32Ap     0.108506    12App    0.122047    33Ap     0.125855  
      34Ap     0.134374    35Ap     0.137962    36Ap     0.146011  
      13App    0.153904    37Ap     0.164291    14App    0.177130  
      38Ap     0.182544    15App    0.196262    39Ap     0.196445  
      40Ap     0.198638    41Ap     0.211666    16App    0.229244  
      42Ap     0.230512    43Ap     0.242627    44Ap     0.248169  
      17App    0.250363    45Ap     0.250639    18App    0.256452  
      46Ap     0.265891    19App    0.269116    47Ap     0.270139  
      48Ap     0.283425    49Ap     0.285961    20App    0.292422  
      50Ap     0.307471    51Ap     0.313059    21App    0.320434  
      52Ap     0.321272    22App    0.326568    53Ap     0.335325  
      54Ap     0.347799    55Ap     0.354146    23App    0.357435  
      56Ap     0.358148    24App    0.381424    57Ap     0.389179  
      58Ap     0.397191    59Ap     0.399441    60Ap     0.405848  
      25App    0.411142    26App    0.421804    61Ap     0.428855  
      62Ap     0.430220    27App    0.450634    63Ap     0.451092  
      64Ap     0.455240    65Ap     0.465225    28App    0.472347  
      66Ap     0.479537    67Ap     0.488932    68Ap     0.497327  
      29App    0.501123    69Ap     0.501753    70Ap     0.520154  
      30App    0.524071    71Ap     0.525766    72Ap     0.540382  
      73Ap     0.544464    74Ap     0.565119    31App    0.567070  
      75Ap     0.598973    76Ap     0.600918    32App    0.605641  
      77Ap     0.618430    33App    0.627721    78Ap     0.628743  
      34App    0.630552    79Ap     0.635077    35App    0.635552  
      80Ap     0.649276    36App    0.660481    81Ap     0.671286  
      82Ap     0.680714    37App    0.699661    83Ap     0.701650  
      84Ap     0.723848    38App    0.731695    85Ap     0.767185  
      86Ap     0.788954    87Ap     0.802263    39App    0.817093  
      88Ap     0.819036    89Ap     0.843970    40App    0.850116  
      90Ap     0.857275    91Ap     0.867183    41App    0.867398  
      92Ap     0.870679    93Ap     0.899172    94Ap     0.924434  
      95Ap     0.957312    96Ap     0.975407    97Ap     0.991249  
      42App    1.010236    98Ap     1.020463    99Ap     1.038206  
      43App    1.047702   100Ap     1.060695   101Ap     1.063680  
      44App    1.072045   102Ap     1.095073   103Ap     1.116161  
     104Ap     1.135254    45App    1.141552   105Ap     1.152802  
      46App    1.155192    47App    1.169312    48App    1.190815  
     106Ap     1.217097   107Ap     1.223784   108Ap     1.256777  
      49App    1.257902   109Ap     1.282928    50App    1.290078  
      51App    1.291286   110Ap     1.292496    52App    1.292499  
     111Ap     1.293106   112Ap     1.299944    53App    1.300257  
     113Ap     1.306444    54App    1.324853   114Ap     1.349697  
      55App    1.368032   115Ap     1.370880   116Ap     1.387396  
     117Ap     1.421042    56App    1.450600   118Ap     1.455178  
     119Ap     1.473932   120Ap     1.487351   121Ap     1.536700  
     122Ap     1.564665   123Ap     1.592752    57App    1.597371  
     124Ap     1.600394   125Ap     1.611379    58App    1.615104  
      59App    1.639146   126Ap     1.653061   127Ap     1.667713  
     128Ap     1.695004   129Ap     1.705930   130Ap     1.714280  
      60App    1.718505   131Ap     1.749140    61App    1.767612  
      62App    1.795561   132Ap     1.811137   133Ap     1.931039  
      63App    1.934448   134Ap     1.935511    64App    1.938386  
      65App    1.945596   135Ap     1.954806    66App    1.980438  
     136Ap     1.982565   137Ap     2.013678   138Ap     2.029625  
      67App    2.066304   139Ap     2.075096   140Ap     2.081469  
     141Ap     2.095963   142Ap     2.128628   143Ap     2.196919  
      68App    2.252486   144Ap     2.329161   145Ap     2.397429  
     146Ap     2.472248   147Ap     2.501026   148Ap     2.538600  
     149Ap     2.613057    69App    2.645260    70App    2.696047  
     150Ap     2.704314    71App    2.771334   151Ap     2.854583  
     152Ap     2.886741   153Ap     2.929100    72App    2.959222  
     154Ap     2.968230   155Ap     2.989650   156Ap     3.001287  
     157Ap     3.053929    73App    3.065713    74App    3.090774  
     158Ap     3.116145   159Ap     3.132582    75App    3.154393  
     160Ap     3.161349    76App    3.215266    77App    3.237142  
     161Ap     3.246829    78App    3.274298   162Ap     3.290331  
     163Ap     3.330119   164Ap     3.349731    79App    3.369420  
     165Ap     3.373683    80App    3.385957    81App    3.394391  
     166Ap     3.413903    82App    3.420456   167Ap     3.422217  
      83App    3.444767   168Ap     3.449833   169Ap     3.500291  
     170Ap     3.512287   171Ap     3.549970    84App    3.559267  
      85App    3.615151   172Ap     3.641539    86App    3.652777  
     173Ap     3.653415    87App    3.653489   174Ap     3.653640  
      88App    3.653677   175Ap     3.655476   176Ap     3.657450  
     177Ap     3.675003   178Ap     3.679024    89App    3.681412  
      90App    3.712075   179Ap     3.725820    91App    3.733918  
     180Ap     3.750257   181Ap     3.778340    92App    3.815915  
     182Ap     3.826887   183Ap     3.886451    93App    3.911632  
     184Ap     3.955335    94App    3.996957   185Ap     4.015819  
      95App    4.028419   186Ap     4.032392    96App    4.101649  
     187Ap     4.127013   188Ap     4.135766    97App    4.140560  
     189Ap     4.180165    98App    4.211304   190Ap     4.237346  
      99App    4.258927   191Ap     4.293339   100App    4.300729  
     192Ap     4.301454   101App    4.312216   193Ap     4.321072  
     102App    4.340173   194Ap     4.372630   103App    4.373662  
     195Ap     4.404686   104App    4.432726   196Ap     4.452951  
     105App    4.470801   197Ap     4.514925   198Ap     4.519232  
     106App    4.528962   199Ap     4.546894   200Ap     4.596178  
     201Ap     4.622257   202Ap     4.648567   203Ap     4.663881  
     204Ap     4.692439   205Ap     4.710611   107App    4.746230  
     206Ap     4.807707   207Ap     4.851047   208Ap     4.907364  
     209Ap     4.954850   210Ap     4.998160   211Ap     5.032142  
     212Ap     5.041504   108App    5.061979   109App    5.076271  
     213Ap     5.081042   110App    5.100966   214Ap     5.118489  
     111App    5.125830   112App    5.174038   215Ap     5.199582  
     113App    5.231042   114App    5.283868   216Ap     5.329282  
     115App    5.349126   217Ap     5.362042   218Ap     5.428997  
     219Ap     5.465875   116App    5.483725   117App    5.487314  
     220Ap     5.538527   221Ap     5.581643   118App    5.602430  
     222Ap     5.639942   119App    5.644592   223Ap     5.657622  
     120App    5.694777   224Ap     5.712977   225Ap     5.757866  
     121App    5.838245   226Ap     5.861036   122App    5.888679  
     227Ap     5.908657   123App    5.930245   124App    5.958394  
     228Ap     5.966675   229Ap     6.036299   230Ap     6.078054  
     125App    6.108597   231Ap     6.124964   126App    6.176566  
     232Ap     6.192596   233Ap     6.238098   234Ap     6.265999  
     235Ap     6.409883   236Ap     6.529431   237Ap     6.691355  
     238Ap     6.827562   239Ap     6.909485   240Ap     7.064857  
     241Ap     7.146279   242Ap     7.220809   243Ap     7.263087  
     244Ap     7.412577   245Ap    24.504691   246Ap    24.807636  
     247Ap    34.105904   248Ap    34.170878   249Ap    34.620553  
     127App   35.400675   250Ap    35.405116   251Ap    35.441358  
     252Ap    43.631945   253Ap   118.850386  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.50238931991157

   => Energetics <=

    Nuclear Repulsion Energy =            278.0184822419535635
    One-Electron Energy =               -1399.5267722644889545
    Two-Electron Energy =                 581.0059007026238760
    Total Energy =                       -540.5023893199115719



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -96.6901      Y:   291.7811      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:   100.2468      Y:  -301.9339      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.5567      Y:   -10.1529      Z:     0.0000     Total:    10.7578

  Dipole Moment: [D]
     X:     9.0403      Y:   -25.8060      Z:     0.0000     Total:    27.3437


*** tstop() called on g1 at Wed Mar 13 13:19:57 2019
Module time:
	user time   =      93.70 seconds =       1.56 minutes
	system time =       1.05 seconds =       0.02 minutes
	total time  =         36 seconds =       0.60 minutes
Total time:
	user time   =    7210.54 seconds =     120.18 minutes
	system time =      78.75 seconds =       1.31 minutes
	total time  =       2582 seconds =      43.03 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:19:57 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5023893199115719 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4515138378010968 [Eh]
	 Opposite-Spin Energy      =      -1.1876184606354439 [Eh]
	 Correlation Energy        =      -1.6391322984365406 [Eh]
	 Total Energy              =    -542.1415216183480652 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1505046126003656 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4251421527625325 [Eh]
	 SCS Correlation Energy    =      -1.5756467653628980 [Eh]
	 SCS Total Energy          =    -542.0780360852744479 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:20:02 2019
Module time:
	user time   =      13.55 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    7224.09 seconds =     120.40 minutes
	system time =      79.18 seconds =       1.32 minutes
	total time  =       2587 seconds =      43.12 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.14152161834807)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045492173845        0.000000000000        0.000000000000
        2     -542.141521618348      -60.259388705687      -60.259388705687

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.2   -60.259389
Molecule: Setting geometry variable R to 4.300000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:20:03 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.097982394022     6.261973491949     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28172  B =      0.00298  C =      0.00295 [cm^-1]
  Rotational constants: A =   8445.71778  B =     89.34192  C =     88.45788 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7795776190E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97035901795379   -3.09704e+01   2.40382e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -158.51444672494080   -1.27544e+02   2.70072e-01 
   @DF-RHF iter   2:  -290.16963419086795   -1.31655e+02   1.57559e-01 DIIS
   @DF-RHF iter   3:  -295.15959228285249   -4.98996e+00   3.30907e-02 DIIS
   @DF-RHF iter   4:  -296.67727643722333   -1.51768e+00   8.03041e-03 DIIS
   @DF-RHF iter   5:  -296.72276331415975   -4.54869e-02   1.58529e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72554724345014   -2.78393e-03   1.72006e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72554821894846   -9.75498e-07   1.30866e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72554821894909   -6.25278e-13   1.88253e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.434496     2Ap    -5.282968     3Ap    -5.282826  
       1App   -5.282816     4Ap    -1.976482     5Ap    -1.976438  
       2App   -1.976427     3App   -1.976278     6Ap    -1.976278  
       7Ap    -0.581688     4App   -0.103278     8Ap    -0.103264  
       9Ap    -0.102951  

    Virtual:                                                              

      10Ap     0.154045    11Ap     0.217314    12Ap     0.231191  
       5App    0.300139    13Ap     0.301373    14Ap     0.307184  
      15Ap     0.354548    16Ap     0.397833    17Ap     0.430924  
      18Ap     0.458169     6App    0.468232    19Ap     0.540265  
      20Ap     0.565528     7App    0.582447    21Ap     0.605103  
      22Ap     0.659061    23Ap     0.681861     8App    0.698530  
      24Ap     0.720555     9App    0.764955    25Ap     0.775160  
      26Ap     0.811070    27Ap     0.823366    10App    0.824174  
      28Ap     0.855081    29Ap     0.868176    11App    0.891991  
      30Ap     0.891994    12App    0.892064    31Ap     0.892186  
      32Ap     0.897484    13App    0.923072    33Ap     0.976576  
      34Ap     1.006987    35Ap     1.060993    36Ap     1.156537  
      37Ap     1.175437    38Ap     1.299926    39Ap     1.341505  
      14App    1.584900    40Ap     1.653412    41Ap     1.736102  
      42Ap     1.767138    43Ap     1.810846    44Ap     1.818961  
      45Ap     1.850617    46Ap     1.918314    15App    2.002695  
      47Ap     2.009366    48Ap     2.127489    16App    2.127538  
      17App    2.139778    49Ap     2.150679    18App    2.210885  
      19App    2.243048    50Ap     2.251364    20App    2.271218  
      51Ap     2.288045    52Ap     2.337195    21App    2.363495  
      53Ap     2.403616    54Ap     2.420667    55Ap     2.442001  
      22App    2.461243    56Ap     2.490251    23App    2.523625  
      57Ap     2.643497    58Ap     2.703717    59Ap     2.724535  
      24App    2.759383    60Ap     2.784576    61Ap     2.903637  
      25App    2.911758    26App    2.929087    62Ap     3.007045  
      63Ap     3.027657    64Ap     3.116764    27App    3.177680  
      65Ap     3.197177    66Ap     3.234361    67Ap     3.282591  
      68Ap     3.316182    69Ap     3.415513    70Ap     3.495422  
      28App    3.504938    71Ap     3.563969    72Ap     3.641908  
      73Ap     3.940628    29App    3.991911    30App    4.014271  
      31App    4.061603    32App    4.106807    33App    4.155343  
      34App    4.178496    35App    4.279588    74Ap     4.318286  
      75Ap     4.346107    36App    4.417811    76Ap     4.437003  
      37App    4.440159    77Ap     4.497736    78Ap     4.665446  
      79Ap     4.826686    80Ap     4.928334    81Ap     5.050735  
      82Ap     5.094747    38App    5.231104    83Ap     5.258426  
      84Ap     5.471765    85Ap     5.879699    86Ap     6.256766  
      87Ap     6.271037    88Ap     6.375287    89Ap     6.395164  
      39App   19.428427    90Ap    19.429486    91Ap    19.453739  
      92Ap    19.504318    93Ap    19.725425    94Ap    26.728446  
      95Ap    26.884307    96Ap    26.985388    97Ap    56.644495  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72554821894909

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3387155280158822
    Two-Electron Energy =                 228.6131673090667960
    Total Energy =                       -296.7255482189490863


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.097982394022     6.261973491949     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28172  B =      0.00298  C =      0.00295 [cm^-1]
  Rotational constants: A =   8445.71778  B =     89.34192  C =     88.45788 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4922910700E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.73007764192073   -2.96730e+02   1.25453e-03 
   @DF-RHF iter   1:  -296.74252903634982   -1.24514e-02   1.66286e-04 
   @DF-RHF iter   2:  -296.74361001546208   -1.08098e-03   5.05528e-05 DIIS
   @DF-RHF iter   3:  -296.74375024777140   -1.40232e-04   9.19442e-06 DIIS
   @DF-RHF iter   4:  -296.74375291810293   -2.67033e-06   2.96759e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74375316477915   -2.46676e-07   1.15733e-09 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74375316477960   -4.54747e-13   1.24856e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465111     2Ap    -5.313294     1App   -5.313294  
       3Ap    -5.313294     4Ap    -2.007193     5Ap    -2.007192  
       2App   -2.007192     6Ap    -2.007190     3App   -2.007190  
       7Ap    -0.608059     4App   -0.126421     8Ap    -0.126417  
       9Ap    -0.126393  

    Virtual:                                                              

      10Ap     0.102890    11Ap     0.145813    12Ap     0.155745  
       5App    0.182542    13Ap     0.182911    14Ap     0.189393  
       6App    0.193210    15Ap     0.207028    16Ap     0.212562  
      17Ap     0.216649    18Ap     0.231529     7App    0.250398  
       8App    0.269689    19Ap     0.270673    20Ap     0.279848  
      21Ap     0.293314    22Ap     0.297404    23Ap     0.312076  
       9App    0.317165    24Ap     0.319017    10App    0.322851  
      25Ap     0.339364    11App    0.345397    26Ap     0.346049  
      27Ap     0.350217    12App    0.361675    13App    0.371280  
      28Ap     0.372153    29Ap     0.377747    30Ap     0.397748  
      31Ap     0.400527    32Ap     0.409669    14App    0.409912  
      33Ap     0.433787    34Ap     0.437492    35Ap     0.439058  
      15App    0.439735    16App    0.443476    36Ap     0.459105  
      17App    0.469666    37Ap     0.487340    38Ap     0.489137  
      18App    0.495056    39Ap     0.509930    40Ap     0.514665  
      19App    0.526810    41Ap     0.529843    20App    0.539295  
      42Ap     0.542357    43Ap     0.550485    21App    0.555404  
      44Ap     0.563355    45Ap     0.570543    22App    0.579285  
      46Ap     0.586702    47Ap     0.593049    48Ap     0.616218  
      23App    0.627082    49Ap     0.628824    50Ap     0.636444  
      51Ap     0.642192    24App    0.667775    52Ap     0.674754  
      53Ap     0.686729    54Ap     0.700563    25App    0.707582  
      55Ap     0.711979    26App    0.716831    27App    0.718156  
      56Ap     0.719339    28App    0.726691    57Ap     0.726772  
      58Ap     0.735831    29App    0.751429    59Ap     0.761163  
      60Ap     0.766637    30App    0.768147    61Ap     0.779183  
      31App    0.788774    62Ap     0.789090    63Ap     0.804135  
      64Ap     0.830100    65Ap     0.850741    32App    0.852345  
      66Ap     0.869221    67Ap     0.882916    68Ap     0.887234  
      33App    0.899082    34App    0.911345    69Ap     0.914437  
      70Ap     0.947763    71Ap     0.955708    35App    0.983846  
      72Ap     0.998243    73Ap     1.014328    74Ap     1.023803  
      75Ap     1.046685    76Ap     1.083732    77Ap     1.086817  
      78Ap     1.110987    36App    1.116232    79Ap     1.179563  
      80Ap     1.217595    81Ap     1.294549    37App    1.314489  
      82Ap     1.338286    38App    1.367532    83Ap     1.373086  
      84Ap     1.385755    39App    1.386822    85Ap     1.386825  
      40App    1.386878    41App    1.388574    86Ap     1.389711  
      42App    1.408353    87Ap     1.410789    88Ap     1.418157  
      89Ap     1.424471    43App    1.440787    90Ap     1.457941  
      44App    1.481992    91Ap     1.485005    45App    1.488001  
      92Ap     1.491501    93Ap     1.504194    46App    1.516278  
      94Ap     1.523729    95Ap     1.562173    96Ap     1.575141  
      47App    1.577852    97Ap     1.586920    48App    1.602973  
      98Ap     1.609434    99Ap     1.636633    49App    1.642711  
     100Ap     1.643236    50App    1.666259   101Ap     1.675946  
     102Ap     1.694636    51App    1.696822    52App    1.700280  
     103Ap     1.701629   104Ap     1.706790   105Ap     1.715259  
      53App    1.734470   106Ap     1.740966   107Ap     1.753708  
     108Ap     1.769857    54App    1.788388   109Ap     1.802074  
     110Ap     1.816917   111Ap     1.841090   112Ap     1.852321  
      55App    1.887118   113Ap     1.890363   114Ap     1.917170  
      56App    1.925088   115Ap     1.938489    57App    2.009515  
     116Ap     2.022942    58App    2.029515   117Ap     2.029529  
      59App    2.036618   118Ap     2.043797   119Ap     2.055780  
     120Ap     2.082048   121Ap     2.124517    60App    2.145491  
     122Ap     2.157544   123Ap     2.213375    61App    2.223155  
     124Ap     2.234875    62App    2.256383   125Ap     2.365980  
     126Ap     2.387000    63App    2.451169   127Ap     2.456047  
      64App    2.467048   128Ap     2.488233   129Ap     2.548737  
     130Ap     2.571779   131Ap     2.594540    65App    2.670646  
     132Ap     2.683830    66App    2.745849   133Ap     2.781099  
     134Ap     2.850287   135Ap     2.933305   136Ap     2.965412  
     137Ap     3.125588   138Ap     3.176882   139Ap     3.182271  
     140Ap     3.300436   141Ap     3.338092   142Ap     3.539965  
     143Ap     3.590101    67App    3.694002   144Ap     3.726099  
      68App    3.748826   145Ap     3.748830    69App    3.748846  
     146Ap     3.749231    70App    3.749503   147Ap     3.752374  
     148Ap     3.769816    71App    3.772676    72App    3.824598  
      73App    3.897294   149Ap     3.897911    74App    3.934158  
      75App    3.944221   150Ap     3.960667    76App    3.973234  
      77App    3.987136   151Ap     4.025157    78App    4.087245  
      79App    4.092529   152Ap     4.100174   153Ap     4.114765  
     154Ap     4.133858   155Ap     4.197333   156Ap     4.239931  
      80App    4.244830   157Ap     4.262476   158Ap     4.288578  
     159Ap     4.310910    81App    4.318073    82App    4.389973  
     160Ap     4.402580    83App    4.427256   161Ap     4.447936  
      84App    4.462397   162Ap     4.471995   163Ap     4.520342  
      85App    4.554430   164Ap     4.556660   165Ap     4.609643  
      86App    4.655829   166Ap     4.657151    87App    4.661672  
     167Ap     4.678453    88App    4.694682   168Ap     4.702593  
      89App    4.728078   169Ap     4.742137    90App    4.761652  
      91App    4.772114   170Ap     4.779553   171Ap     4.800699  
     172Ap     4.813215    92App    4.855757   173Ap     4.857114  
     174Ap     4.868003    93App    4.876629    94App    4.896392  
     175Ap     4.907797    95App    4.913543    96App    4.920531  
     176Ap     4.931946   177Ap     4.943337    97App    4.946908  
     178Ap     4.952618   179Ap     4.961160    98App    4.962923  
      99App    4.987283   180Ap     5.007281   181Ap     5.044232  
     182Ap     5.050604   100App    5.081049   183Ap     5.089257  
     184Ap     5.102393   101App    5.128468   185Ap     5.148647  
     102App    5.189274   186Ap     5.202721   187Ap     5.255423  
     188Ap     5.260331   103App    5.291730   189Ap     5.307275  
     190Ap     5.334136   191Ap     5.375391   192Ap     5.445978  
     193Ap     5.479086   104App    5.500586   194Ap     5.509238  
     195Ap     5.562012   196Ap     5.592879   197Ap     5.630784  
     198Ap     5.696245   199Ap     5.799012   200Ap     5.855110  
     201Ap     5.882445   202Ap     5.924758   203Ap     5.961557  
     105App    5.986209   204Ap     6.095434   106App    6.104005  
     205Ap     6.217079   206Ap     6.231765   107App    6.253907  
     108App    6.334033   207Ap     6.369107   109App    6.404021  
     110App    6.471325   111App    6.505094   208Ap     6.506677  
     112App    6.542604   209Ap     6.581662   113App    6.631064  
     210Ap     6.639589   114App    6.782066   211Ap     6.789662  
     212Ap     6.807873   115App    6.820839   213Ap     6.953324  
     214Ap     6.997751   116App    7.077590   215Ap     7.129324  
     216Ap     7.153661   117App    7.234372   118App    7.327911  
     217Ap     7.341528   119App    7.354423   120App    7.400430  
     121App    7.448848   122App    7.454126   218Ap     7.475336  
     123App    7.547328   124App    7.595256   219Ap     7.621654  
     220Ap     7.704592   125App    7.761799   221Ap     7.864852  
     126App    7.912026   222Ap     7.937031   223Ap     7.974611  
     224Ap     8.073838   225Ap     8.126440   226Ap     8.196903  
     227Ap     8.349276   228Ap     8.401033   229Ap     8.714442  
     230Ap     8.766555   231Ap     8.851376   232Ap     8.890860  
     233Ap     8.957957   234Ap     9.471149   235Ap     9.492493  
     236Ap     9.545281   237Ap     9.599640   238Ap     9.830735  
     239Ap     9.862707   240Ap    11.493676   241Ap    11.695538  
     242Ap    14.972136   243Ap    15.011292   244Ap    15.377282  
     127App   35.496313   245Ap    35.500671   246Ap    35.536076  
     247Ap    43.725052   248Ap    67.394995   249Ap    67.573280  
     250Ap    94.722532   251Ap    94.791002   252Ap    95.261111  
     253Ap   118.945762  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74375316477960

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6310273402619941
    Two-Electron Energy =                 227.8872741754823608
    Total Energy =                       -296.7437531647796050



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -99.1153      Y:   295.8354      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:   103.0809      Y:  -307.6711      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.9656      Y:   -11.8357      Z:     0.0000     Total:    12.4824

  Dipole Moment: [D]
     X:    10.0794      Y:   -30.0834      Z:     0.0000     Total:    31.7271


*** tstop() called on g1 at Wed Mar 13 13:20:29 2019
Module time:
	user time   =      75.19 seconds =       1.25 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =         26 seconds =       0.43 minutes
Total time:
	user time   =    7299.67 seconds =     121.66 minutes
	system time =      79.69 seconds =       1.33 minutes
	total time  =       2614 seconds =      43.57 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:20:29 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7437531647796050 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2116341034380008 [Eh]
	 Opposite-Spin Energy      =      -0.3801661236032673 [Eh]
	 Correlation Energy        =      -0.5918002270412682 [Eh]
	 Total Energy              =    -297.3355533918208948 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705447011460003 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4561993483239208 [Eh]
	 SCS Correlation Energy    =      -0.5267440494699210 [Eh]
	 SCS Total Energy          =    -297.2704972142495308 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:20:32 2019
Module time:
	user time   =       9.69 seconds =       0.16 minutes
	system time =       0.26 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    7309.36 seconds =     121.82 minutes
	system time =      79.95 seconds =       1.33 minutes
	total time  =       2617 seconds =      43.62 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33555339182089)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:20:32 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -2.097982394022     6.261973491949     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28172  B =      0.00298  C =      0.00295 [cm^-1]
  Rotational constants: A =   8445.71778  B =     89.34192  C =     88.45788 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7795776190E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127078323129   -2.41091e+02   8.26423e-02 
   @DF-RHF iter   1:  -243.22959685660345   -2.13833e+00   1.03471e-02 
   @DF-RHF iter   2:  -243.36106921381358   -1.31472e-01   4.31850e-03 DIIS
   @DF-RHF iter   3:  -243.38496730258916   -2.38981e-02   1.01176e-03 DIIS
   @DF-RHF iter   4:  -243.38723539968680   -2.26810e-03   2.55718e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38741187766129   -1.76478e-04   8.29866e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38741187950760   -1.84630e-09   4.53481e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792118     3Ap   -15.791975  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861587     1App   -0.827973  
      15Ap    -0.801285     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594414  

    Virtual:                                                              

      17Ap    -0.016959     5App    0.006778    18Ap     0.020504  
      19Ap     0.023079    20Ap     0.053923    21Ap     0.069422  
      22Ap     0.089700    23Ap     0.114810     6App    0.116608  
      24Ap     0.120815    25Ap     0.170327     7App    0.170808  
      26Ap     0.171374    27Ap     0.193471    28Ap     0.222728  
      29Ap     0.314843    30Ap     0.324961    31Ap     0.368712  
       8App    0.470427    32Ap     0.496675    33Ap     0.519436  
       9App    0.533818    34Ap     0.545074    35Ap     0.564744  
      36Ap     0.575146    37Ap     0.696942    38Ap     0.701473  
      10App    0.723508    39Ap     0.724818    40Ap     0.742665  
      41Ap     0.775619    42Ap     0.786954    11App    0.817742  
      12App    0.839294    43Ap     0.853140    44Ap     0.884595  
      45Ap     0.907823    13App    0.927059    46Ap     0.935463  
      47Ap     0.945056    48Ap     0.986724    14App    0.986979  
      49Ap     0.988834    15App    0.988872    50Ap     0.989343  
      16App    1.090040    51Ap     1.090113    52Ap     1.092386  
      53Ap     1.113925    54Ap     1.121290    55Ap     1.195015  
      17App    1.219655    18App    1.288363    56Ap     1.297081  
      19App    1.300197    20App    1.378068    21App    1.397811  
      57Ap     1.404417    58Ap     1.434163    59Ap     1.514947  
      22App    1.618360    23App    1.666594    60Ap     1.743829  
      61Ap     1.785589    24App    1.849555    62Ap     1.882331  
      25App    1.891278    63Ap     1.927459    26App    1.939905  
      64Ap     1.952099    65Ap     1.975919    66Ap     2.001115  
      67Ap     2.012889    27App    2.066013    68Ap     2.093369  
      69Ap     2.106240    70Ap     2.164468    71Ap     2.269695  
      72Ap     2.330403    73Ap     2.416635    28App    2.423634  
      74Ap     2.430923    75Ap     2.500641    76Ap     2.561455  
      29App    2.595256    77Ap     2.631029    30App    2.652800  
      31App    2.686290    32App    2.778283    78Ap     2.801483  
      33App    2.927552    34App    2.972886    79Ap     3.067660  
      35App    3.115648    80Ap     3.138236    81Ap     3.164583  
      82Ap     3.182251    83Ap     3.258133    84Ap     3.339959  
      85Ap     3.386066    86Ap     3.419428    87Ap     3.808901  
      88Ap     3.872683    36App    7.738869    89Ap     7.739255  
      90Ap     7.749379    91Ap     9.158049    92Ap    10.170381  
      37App   10.170418    93Ap    10.170781    38App   10.170786  
      94Ap    10.171043    39App   53.953285    95Ap    53.955033  
      96Ap    53.996840    97Ap   128.345547  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741187950760

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388187455863317
    Two-Electron Energy =                 266.1083749817513535
    Total Energy =                       -243.3874118795076242


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -2.097982394022     6.261973491949     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28172  B =      0.00298  C =      0.00295 [cm^-1]
  Rotational constants: A =   8445.71778  B =     89.34192  C =     88.45788 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4922910700E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52209986714030   -2.43522e+02   1.33615e-02 
   @DF-RHF iter   1:  -243.66289641802513   -1.40797e-01   4.22523e-04 
   @DF-RHF iter   2:  -243.66383274129689   -9.36323e-04   7.48719e-05 DIIS
   @DF-RHF iter   3:  -243.66389647294125   -6.37316e-05   2.75918e-05 DIIS
   @DF-RHF iter   4:  -243.66390594602780   -9.47309e-06   7.09565e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66390696937364   -1.02335e-06   1.55027e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66390696937376   -1.13687e-13   8.50092e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789514     2Ap   -15.789431     3Ap   -15.787256  
       4Ap   -11.595721     5Ap   -11.440113     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142974  
      10Ap    -1.041996    11Ap    -0.976964    12Ap    -0.938346  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797593     2App   -0.745549    16Ap    -0.727186  
       3App   -0.622279     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084918    18Ap    -0.056298    19Ap    -0.053868  
      20Ap    -0.033697     5App   -0.033534    21Ap    -0.022478  
      22Ap    -0.012835     6App   -0.011854    23Ap    -0.009467  
      24Ap    -0.000459     7App    0.017287    25Ap     0.028900  
      26Ap     0.040615    27Ap     0.046446     8App    0.046560  
      28Ap     0.059128     9App    0.059857    10App    0.077424  
      29Ap     0.079275    30Ap     0.094150    31Ap     0.099989  
      11App    0.100731    32Ap     0.113550    12App    0.119210  
      33Ap     0.120641    13App    0.128061    34Ap     0.133871  
      35Ap     0.137747    36Ap     0.145817    14App    0.145983  
      15App    0.149360    37Ap     0.151927    38Ap     0.162094  
      39Ap     0.169060    40Ap     0.177513    16App    0.180577  
      41Ap     0.181051    17App    0.192841    42Ap     0.194031  
      43Ap     0.201296    44Ap     0.221582    45Ap     0.227623  
      18App    0.230582    46Ap     0.245603    19App    0.254696  
      47Ap     0.257594    48Ap     0.263100    20App    0.272666  
      49Ap     0.272950    50Ap     0.277335    51Ap     0.303402  
      21App    0.306021    52Ap     0.311717    53Ap     0.322276  
      54Ap     0.334883    22App    0.335512    23App    0.338535  
      55Ap     0.353288    56Ap     0.356784    57Ap     0.369102  
      58Ap     0.376911    24App    0.380448    59Ap     0.386915  
      60Ap     0.399579    25App    0.406407    61Ap     0.410738  
      62Ap     0.417733    63Ap     0.429295    64Ap     0.438240  
      26App    0.441409    65Ap     0.443533    66Ap     0.462068  
      27App    0.475099    67Ap     0.477622    28App    0.512326  
      68Ap     0.514120    69Ap     0.529726    29App    0.542127  
      70Ap     0.555494    30App    0.561006    71Ap     0.576840  
      31App    0.594732    72Ap     0.599545    32App    0.609068  
      73Ap     0.619639    74Ap     0.623879    33App    0.625330  
      75Ap     0.626501    34App    0.632358    76Ap     0.640357  
      77Ap     0.649980    35App    0.651773    78Ap     0.660563  
      79Ap     0.686796    80Ap     0.701786    81Ap     0.720165  
      36App    0.740197    82Ap     0.740905    37App    0.757604  
      83Ap     0.763296    84Ap     0.775667    85Ap     0.781424  
      38App    0.785477    86Ap     0.800829    87Ap     0.821761  
      88Ap     0.861778    89Ap     0.882692    90Ap     0.897449  
      91Ap     0.926602    39App    0.927582    92Ap     0.946642  
      40App    0.961055    93Ap     0.963317    94Ap     0.973882  
      41App    0.980436    95Ap     1.001174    96Ap     1.018145  
      97Ap     1.041330    42App    1.054860    98Ap     1.061732  
      43App    1.065361    44App    1.088884    99Ap     1.099688  
      45App    1.110534   100Ap     1.131010   101Ap     1.146518  
      46App    1.165678   102Ap     1.172825   103Ap     1.200760  
      47App    1.205670   104Ap     1.228023    48App    1.238985  
     105Ap     1.280686    49App    1.287302   106Ap     1.299566  
     107Ap     1.332508    50App    1.366743   108Ap     1.369612  
     109Ap     1.377386   110Ap     1.403148   111Ap     1.445298  
     112Ap     1.461241   113Ap     1.499185    51App    1.511501  
     114Ap     1.512538    52App    1.548120   115Ap     1.567822  
     116Ap     1.598248   117Ap     1.619170   118Ap     1.633304  
      53App    1.639885   119Ap     1.664895    54App    1.677551  
      55App    1.714413   120Ap     1.735350   121Ap     1.842794  
      56App    1.849689    57App    1.870001   122Ap     1.872261  
      58App    1.880713    59App    1.881269   123Ap     1.881672  
     124Ap     1.882099    60App    1.882107   125Ap     1.887989  
      61App    1.894092   126Ap     1.900269   127Ap     1.928495  
     128Ap     1.936154   129Ap     1.944686    62App    1.978297  
     130Ap     1.988629   131Ap     1.993490   132Ap     2.002309  
     133Ap     2.039336   134Ap     2.099161    63App    2.174436  
      64App    2.216143   135Ap     2.216293    65App    2.221231  
     136Ap     2.226513   137Ap     2.242781   138Ap     2.249242  
     139Ap     2.306902   140Ap     2.383081   141Ap     2.407962  
     142Ap     2.447660   143Ap     2.528989    66App    2.547575  
      67App    2.601758   144Ap     2.623560    68App    2.688944  
     145Ap     2.753088   146Ap     2.800799   147Ap     2.830390  
     148Ap     2.878385    69App    2.883778   149Ap     2.899520  
     150Ap     2.925890   151Ap     2.970497    70App    2.991934  
      71App    3.001639   152Ap     3.027344   153Ap     3.044510  
      72App    3.065560   154Ap     3.067765    73App    3.138042  
     155Ap     3.156689    74App    3.157876    75App    3.186102  
     156Ap     3.206895   157Ap     3.238584   158Ap     3.262458  
      76App    3.282772   159Ap     3.284240    77App    3.294435  
      78App    3.299939   160Ap     3.314673    79App    3.325470  
     161Ap     3.333322    80App    3.351064   162Ap     3.361102  
     163Ap     3.415326   164Ap     3.426094   165Ap     3.463513  
      81App    3.486735    82App    3.521756   166Ap     3.545172  
     167Ap     3.565245   168Ap     3.585310    83App    3.589463  
      84App    3.628980   169Ap     3.638208    85App    3.657404  
     170Ap     3.664716   171Ap     3.691664    86App    3.735220  
     172Ap     3.740117   173Ap     3.800564    87App    3.822375  
     174Ap     3.875833    88App    3.901440   175Ap     3.930269  
      89App    3.932510   176Ap     3.947862    90App    4.017835  
     177Ap     4.035309    91App    4.042487   178Ap     4.048086  
     179Ap     4.091184   180Ap     4.104381    92App    4.124428  
     181Ap     4.141179    93App    4.179270   182Ap     4.204307  
      94App    4.206263    95App    4.215431   183Ap     4.220660  
     184Ap     4.237226    96App    4.239919   185Ap     4.272850  
      97App    4.288414   186Ap     4.307025    98App    4.345452  
     187Ap     4.359091    99App    4.387370   188Ap     4.429151  
     189Ap     4.430495   100App    4.453938   190Ap     4.463881  
     191Ap     4.504141   192Ap     4.530450   193Ap     4.560889  
     194Ap     4.577567   195Ap     4.605723   196Ap     4.628491  
     101App    4.670983   197Ap     4.712965   198Ap     4.822232  
     199Ap     4.867346   200Ap     4.917121   201Ap     4.942534  
     202Ap     4.943083   102App    4.965010   103App    4.981811  
     203Ap     4.990547   104App    5.014069   204Ap     5.026853  
     105App    5.039692   106App    5.075642   205Ap     5.108400  
     107App    5.142984   108App    5.201940   206Ap     5.241773  
     109App    5.270843   207Ap     5.272371   208Ap     5.336831  
     209Ap     5.384252   110App    5.393639   111App    5.398891  
     210Ap     5.456091   211Ap     5.495465   112App    5.515884  
     212Ap     5.554796   213Ap     5.566366   113App    5.571140  
     114App    5.610247   214Ap     5.632937   215Ap     5.671839  
     115App    5.744027   216Ap     5.773307   116App    5.795155  
     217Ap     5.818998   117App    5.850921   118App    5.866696  
     218Ap     5.883959   219Ap     5.939712   220Ap     5.988859  
     119App    6.012885   221Ap     6.032707   120App    6.085116  
     222Ap     6.106091   223Ap     6.149940   224Ap     6.168750  
     225Ap     6.316327   226Ap     6.441103   227Ap     6.598915  
     228Ap     6.734228   229Ap     6.813617   230Ap     6.968904  
     231Ap     7.049474   232Ap     7.125499   233Ap     7.165189  
     234Ap     7.318491   121App   10.044713   235Ap    10.050026  
     236Ap    10.089312   122App   10.104321   123App   10.104588  
     237Ap    10.104627   238Ap    10.104652   124App   10.104660  
     239Ap    10.106273   240Ap    10.119540   125App   12.582327  
     241Ap    12.582697   126App   12.588868   242Ap    12.594841  
     243Ap    12.616467   244Ap    16.911185   245Ap    24.412737  
     246Ap    24.734190   247Ap    34.010160   248Ap    34.079189  
     249Ap    34.526375   127App   84.036087   250Ap    84.041233  
     251Ap    84.082964   252Ap    88.087132   253Ap   288.897736  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390696937376

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988437084734869
    Two-Electron Energy =                 266.3919048547724060
    Total Energy =                       -243.6639069693737270



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4305      Z:     0.0000     Total:     1.4307


*** tstop() called on g1 at Wed Mar 13 13:20:59 2019
Module time:
	user time   =      83.05 seconds =       1.38 minutes
	system time =       0.75 seconds =       0.01 minutes
	total time  =         27 seconds =       0.45 minutes
Total time:
	user time   =    7392.41 seconds =     123.21 minutes
	system time =      80.70 seconds =       1.34 minutes
	total time  =       2644 seconds =      44.07 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:20:59 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639069693737554 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392726724007217 [Eh]
	 Opposite-Spin Energy      =      -0.8067043418063728 [Eh]
	 Correlation Energy        =      -1.0459770142070945 [Eh]
	 Total Energy              =    -244.7098839835808519 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797575574669072 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680452101676473 [Eh]
	 SCS Correlation Energy    =      -1.0478027676345545 [Eh]
	 SCS Total Energy          =    -244.7117097370083059 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:21:03 2019
Module time:
	user time   =      10.65 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7403.06 seconds =     123.38 minutes
	system time =      81.05 seconds =       1.35 minutes
	total time  =       2648 seconds =      44.13 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70988398358085)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:21:03 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.097982394022     6.261973491949     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28172  B =      0.00298  C =      0.00295 [cm^-1]
  Rotational constants: A =   8445.71778  B =     89.34192  C =     88.45788 [MHz]
  Nuclear repulsion =  276.687596812056938

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7795776190E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41585286753741   -2.88416e+02   2.47230e-01 
   @DF-RHF iter   1:  -421.11059676867251   -1.32695e+02   2.46623e-01 
   @DF-RHF iter   2:  -411.64515163959823    9.46545e+00   2.04785e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -497.43413063387482   -8.57890e+01   1.34217e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -450.02819924941690    4.74059e+01   9.38688e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   5:  -393.12590821266230    5.69023e+01   1.47070e-01 DIIS
   @DF-RHF iter   6:  -515.52520123752754   -1.22399e+02   8.24750e-02 DIIS
   @DF-RHF iter   7:  -521.23250598869413   -5.70730e+00   5.89431e-02 DIIS
   @DF-RHF iter   8:  -535.20500733146582   -1.39725e+01   3.57549e-02 DIIS
   @DF-RHF iter   9:  -540.11275214731108   -4.90774e+00   8.49989e-03 DIIS
   @DF-RHF iter  10:  -540.19573816299180   -8.29860e-02   2.46930e-03 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.20530506107377   -9.56690e-03   2.78416e-05 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.20530895437230   -3.89330e-06   5.55808e-08 SOSCF, nmicro = 10
   @DF-RHF iter  13:  -540.20530895438742   -1.51203e-11   1.81700e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.711356     2Ap   -15.702767     3Ap   -15.695005  
       4Ap   -11.512178     5Ap   -11.377857     6Ap    -7.529162  
       7Ap    -5.378085     8Ap    -5.377270     1App   -5.377207  
       9Ap    -2.071617    10Ap    -2.071353     2App   -2.071288  
       3App   -2.070447    11Ap    -2.070446    12Ap    -1.437417  
      13Ap    -1.304551    14Ap    -1.282478    15Ap    -1.059263  
      16Ap    -0.951409    17Ap    -0.891348    18Ap    -0.848617  
      19Ap    -0.775733    20Ap    -0.768003     4App   -0.746986  
      21Ap    -0.722463    22Ap    -0.675664     5App   -0.666768  
      23Ap    -0.657845     6App   -0.530185     7App   -0.512289  
      24Ap    -0.198805    25Ap    -0.196021     8App   -0.195711  

    Virtual:                                                              

      26Ap     0.072102     9App    0.094065    27Ap     0.099479  
      28Ap     0.124929    29Ap     0.148368    30Ap     0.172706  
      10App    0.184853    31Ap     0.186602    32Ap     0.209816  
      33Ap     0.261513    34Ap     0.308339    35Ap     0.401068  
      36Ap     0.412724    37Ap     0.455111    11App    0.542298  
      38Ap     0.575805    39Ap     0.578083    40Ap     0.602533  
      12App    0.618038    41Ap     0.631320    42Ap     0.653277  
      43Ap     0.674261    44Ap     0.728972    45Ap     0.731983  
      13App    0.732683    46Ap     0.771327    47Ap     0.774890  
      14App    0.792937    48Ap     0.793621    49Ap     0.797347  
      15App    0.797783    50Ap     0.799512    16App    0.799515  
      51Ap     0.812336    52Ap     0.815169    53Ap     0.865170  
      54Ap     0.890776    17App    0.909472    18App    0.930319  
      55Ap     0.969792    56Ap     0.978999    19App    1.008733  
      57Ap     1.022527    58Ap     1.035702    59Ap     1.185896  
      60Ap     1.207830    61Ap     1.281670    20App    1.292841  
      21App    1.380523    62Ap     1.384457    22App    1.399224  
      23App    1.468393    24App    1.486662    63Ap     1.488505  
      64Ap     1.524098    65Ap     1.589698    25App    1.686248  
      26App    1.742623    66Ap     1.834383    67Ap     1.881157  
      27App    1.928637    68Ap     1.957504    28App    1.975128  
      69Ap     2.014148    29App    2.035319    70Ap     2.035986  
      71Ap     2.057142    72Ap     2.091873    73Ap     2.099422  
      30App    2.141219    74Ap     2.174171    75Ap     2.195160  
      76Ap     2.246031    77Ap     2.356563    78Ap     2.405783  
      31App    2.495490    79Ap     2.516194    80Ap     2.520678  
      81Ap     2.581420    82Ap     2.643677    32App    2.683536  
      83Ap     2.718902    33App    2.746482    34App    2.778219  
      35App    2.859127    84Ap     2.874236    36App    3.011753  
      37App    3.062340    85Ap     3.143141    38App    3.189314  
      86Ap     3.213167    87Ap     3.250333    88Ap     3.276002  
      89Ap     3.347483    90Ap     3.437079    91Ap     3.478757  
      92Ap     3.504015    93Ap     3.898089    94Ap     3.963945  
      39App   19.334174    95Ap    19.335147    96Ap    19.358903  
      97Ap    56.549827  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.20530895438742

   => Energetics <=

    Nuclear Repulsion Energy =            276.6875968120569382
    One-Electron Energy =               -1396.9106272810668088
    Two-Electron Energy =                 580.0177215146225080
    Total Energy =                       -540.2053089543874194


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.097982394022     6.261973491949     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28172  B =      0.00298  C =      0.00295 [cm^-1]
  Rotational constants: A =   8445.71778  B =     89.34192  C =     88.45788 [MHz]
  Nuclear repulsion =  276.687596812056938

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4922910700E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.34444499150379   -5.40344e+02   1.34217e-02 
   @DF-RHF iter   1:  -540.49843474343459   -1.53990e-01   4.56557e-04 
   @DF-RHF iter   2:  -540.50037051968434   -1.93578e-03   9.28271e-05 DIIS
   @DF-RHF iter   3:  -540.50054052134180   -1.70002e-04   3.66883e-05 DIIS
   @DF-RHF iter   4:  -540.50056151332456   -2.09920e-05   1.00396e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.50056442124446   -2.90792e-06   1.05117e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.50056442124867   -4.20641e-12   9.14552e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.706699     2Ap   -15.696754     3Ap   -15.688692  
       4Ap   -11.505146     5Ap   -11.368434     6Ap    -7.559463  
       7Ap    -5.408051     8Ap    -5.407450     1App   -5.407396  
       9Ap    -2.101997    10Ap    -2.101790     2App   -2.101729  
       3App   -2.101057    11Ap    -2.101056    12Ap    -1.445399  
      13Ap    -1.313562    14Ap    -1.292115    15Ap    -1.064442  
      16Ap    -0.953847    17Ap    -0.886661    18Ap    -0.844411  
      19Ap    -0.771030    20Ap    -0.763679     4App   -0.743617  
      21Ap    -0.716618    22Ap    -0.701755     5App   -0.663401  
      23Ap    -0.654984     6App   -0.527253     7App   -0.508672  
      24Ap    -0.221550    25Ap    -0.219279     8App   -0.219028  

    Virtual:                                                              

      26Ap    -0.000851    27Ap     0.022347    28Ap     0.040147  
      29Ap     0.065547    30Ap     0.069639     9App    0.071065  
      10App    0.085780    31Ap     0.090942    11App    0.106342  
      32Ap     0.108252    12App    0.120993    33Ap     0.126593  
      34Ap     0.133053    35Ap     0.136252    36Ap     0.144499  
      13App    0.152658    37Ap     0.163155    14App    0.175423  
      38Ap     0.181291    39Ap     0.194795    15App    0.195060  
      40Ap     0.197411    41Ap     0.210748    16App    0.228295  
      42Ap     0.229024    43Ap     0.241579    44Ap     0.247074  
      17App    0.249354    45Ap     0.250485    18App    0.256596  
      46Ap     0.264517    19App    0.268006    47Ap     0.269312  
      48Ap     0.281031    49Ap     0.284519    20App    0.290378  
      50Ap     0.306036    51Ap     0.311266    21App    0.318535  
      52Ap     0.319256    22App    0.325436    53Ap     0.334022  
      54Ap     0.346258    55Ap     0.352897    23App    0.355939  
      56Ap     0.356720    24App    0.380084    57Ap     0.387565  
      58Ap     0.395681    59Ap     0.397930    60Ap     0.404169  
      25App    0.409901    26App    0.420728    61Ap     0.426779  
      62Ap     0.429390    63Ap     0.449368    27App    0.450196  
      64Ap     0.451023    65Ap     0.463769    28App    0.470610  
      66Ap     0.477814    67Ap     0.486702    68Ap     0.494805  
      29App    0.498948    69Ap     0.499982    70Ap     0.519655  
      30App    0.522559    71Ap     0.523862    72Ap     0.537991  
      73Ap     0.542420    74Ap     0.563532    31App    0.565218  
      75Ap     0.597242    76Ap     0.600212    32App    0.603575  
      77Ap     0.617727    33App    0.628028    34App    0.629615  
      78Ap     0.629744    35App    0.635041    79Ap     0.635288  
      80Ap     0.648377    36App    0.659995    81Ap     0.668537  
      82Ap     0.676194    37App    0.697653    83Ap     0.700400  
      84Ap     0.722121    38App    0.730159    85Ap     0.765827  
      86Ap     0.787126    87Ap     0.800301    39App    0.815668  
      88Ap     0.817553    89Ap     0.843017    40App    0.848437  
      90Ap     0.855596    91Ap     0.865727    41App    0.865818  
      92Ap     0.869212    93Ap     0.896069    94Ap     0.923473  
      95Ap     0.955076    96Ap     0.972794    97Ap     0.988166  
      42App    1.008839    98Ap     1.017362    99Ap     1.035752  
      43App    1.046180   100Ap     1.055363   101Ap     1.060956  
      44App    1.070241   102Ap     1.093255   103Ap     1.113340  
     104Ap     1.133373    45App    1.140101   105Ap     1.150882  
      46App    1.153587    47App    1.167808    48App    1.189436  
     106Ap     1.215297   107Ap     1.221611   108Ap     1.255348  
      49App    1.256246   109Ap     1.282484    50App    1.291017  
      51App    1.292848   110Ap     1.294199    52App    1.294205  
     111Ap     1.294307    53App    1.298789   112Ap     1.299467  
     113Ap     1.304633    54App    1.323203   114Ap     1.345423  
      55App    1.366240   115Ap     1.366412   116Ap     1.385548  
     117Ap     1.418409    56App    1.448918   118Ap     1.453204  
     119Ap     1.471716   120Ap     1.485136   121Ap     1.534960  
     122Ap     1.562121   123Ap     1.590947    57App    1.597174  
     124Ap     1.598207   125Ap     1.612617    58App    1.613848  
      59App    1.637359   126Ap     1.653426   127Ap     1.665952  
     128Ap     1.692936   129Ap     1.703897   130Ap     1.713086  
      60App    1.717159   131Ap     1.746730    61App    1.765788  
      62App    1.793946   132Ap     1.809888   133Ap     1.930561  
      63App    1.935915   134Ap     1.937211    64App    1.938724  
      65App    1.945438   135Ap     1.953934    66App    1.978625  
     136Ap     1.979327   137Ap     2.011878   138Ap     2.027897  
      67App    2.064698   139Ap     2.073183   140Ap     2.079652  
     141Ap     2.093849   142Ap     2.126629   143Ap     2.194716  
      68App    2.251212   144Ap     2.327565   145Ap     2.394910  
     146Ap     2.470520   147Ap     2.498833   148Ap     2.536470  
     149Ap     2.611496    69App    2.643117    70App    2.694199  
     150Ap     2.702760    71App    2.769916   151Ap     2.850540  
     152Ap     2.884905   153Ap     2.925812    72App    2.958023  
     154Ap     2.966268   155Ap     2.987809   156Ap     2.999743  
     157Ap     3.052456    73App    3.064586    74App    3.089115  
     158Ap     3.114410   159Ap     3.130835    75App    3.152638  
     160Ap     3.158757    76App    3.214026    77App    3.235800  
     161Ap     3.245134    78App    3.272643   162Ap     3.288666  
     163Ap     3.328175   164Ap     3.347915    79App    3.367761  
     165Ap     3.371800    80App    3.384179    81App    3.392469  
     166Ap     3.410861   167Ap     3.418619    82App    3.418646  
      83App    3.442798   168Ap     3.447823   169Ap     3.498717  
     170Ap     3.510679   171Ap     3.548355    84App    3.558159  
      85App    3.613389   172Ap     3.640036   173Ap     3.653708  
      86App    3.654522    87App    3.654984   174Ap     3.655102  
     175Ap     3.655394    88App    3.655396   176Ap     3.657970  
     177Ap     3.672949   178Ap     3.676684    89App    3.679657  
      90App    3.710597   179Ap     3.724186    91App    3.732641  
     180Ap     3.748653   181Ap     3.776731    92App    3.814552  
     182Ap     3.825162   183Ap     3.884728    93App    3.910015  
     184Ap     3.954017    94App    3.995120   185Ap     4.014216  
      95App    4.026495   186Ap     4.030659    96App    4.100205  
     187Ap     4.125292   188Ap     4.134123    97App    4.138519  
     189Ap     4.178462    98App    4.209692   190Ap     4.234335  
      99App    4.257636   191Ap     4.291617   100App    4.299096  
     192Ap     4.299956   101App    4.310143   193Ap     4.318834  
     102App    4.337957   194Ap     4.370514   103App    4.372096  
     195Ap     4.402586   104App    4.430831   196Ap     4.450901  
     105App    4.469278   197Ap     4.513440   198Ap     4.517450  
     106App    4.527765   199Ap     4.545358   200Ap     4.594411  
     201Ap     4.620483   202Ap     4.646820   203Ap     4.662193  
     204Ap     4.690827   205Ap     4.708975   107App    4.745027  
     206Ap     4.805778   207Ap     4.848729   208Ap     4.905709  
     209Ap     4.953059   210Ap     4.996742   211Ap     5.030458  
     212Ap     5.039145   108App    5.059793   109App    5.074340  
     213Ap     5.079088   110App    5.099414   214Ap     5.116668  
     111App    5.124263   112App    5.171733   215Ap     5.197860  
     113App    5.229323   114App    5.282443   216Ap     5.327591  
     115App    5.347825   217Ap     5.360258   218Ap     5.427009  
     219Ap     5.464343   116App    5.481941   117App    5.485708  
     220Ap     5.537091   221Ap     5.580051   118App    5.600838  
     222Ap     5.638350   119App    5.643456   223Ap     5.655860  
     120App    5.693270   224Ap     5.711517   225Ap     5.756280  
     121App    5.836464   226Ap     5.859373   122App    5.886935  
     227Ap     5.906932   123App    5.928847   124App    5.956620  
     228Ap     5.965230   229Ap     6.034367   230Ap     6.076208  
     125App    6.106662   231Ap     6.123119   126App    6.174856  
     232Ap     6.190909   233Ap     6.236421   234Ap     6.263962  
     235Ap     6.407816   236Ap     6.527616   237Ap     6.689337  
     238Ap     6.825772   239Ap     6.907474   240Ap     7.062838  
     241Ap     7.143908   242Ap     7.218382   243Ap     7.260354  
     244Ap     7.410755   245Ap    24.502753   246Ap    24.806490  
     247Ap    34.103631   248Ap    34.168420   249Ap    34.617476  
     127App   35.402125   250Ap    35.406466   251Ap    35.441620  
     252Ap    43.630717   253Ap   118.851392  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.50056442124867

   => Energetics <=

    Nuclear Repulsion Energy =            276.6875968120569382
    One-Electron Energy =               -1396.8422898129649639
    Two-Electron Energy =                 579.6541285796594138
    Total Energy =                       -540.5005644212486686



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:   -99.1153      Y:   295.8354      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:   102.7771      Y:  -306.1830      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.6618      Y:   -10.3477      Z:     0.0000     Total:    10.9765

  Dipole Moment: [D]
     X:     9.3073      Y:   -26.3011      Z:     0.0000     Total:    27.8994


*** tstop() called on g1 at Wed Mar 13 13:21:32 2019
Module time:
	user time   =      93.20 seconds =       1.55 minutes
	system time =       1.06 seconds =       0.02 minutes
	total time  =         29 seconds =       0.48 minutes
Total time:
	user time   =    7496.27 seconds =     124.94 minutes
	system time =      82.11 seconds =       1.37 minutes
	total time  =       2677 seconds =      44.62 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:21:32 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.5005644212486686 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4514294621515928 [Eh]
	 Opposite-Spin Energy      =      -1.1874905257449895 [Eh]
	 Correlation Energy        =      -1.6389199878965823 [Eh]
	 Total Energy              =    -542.1394844091452114 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1504764873838643 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4249886308939874 [Eh]
	 SCS Correlation Energy    =      -1.5754651182778516 [Eh]
	 SCS Total Energy          =    -542.0760295395265302 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:21:37 2019
Module time:
	user time   =      13.57 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    7509.84 seconds =     125.16 minutes
	system time =      82.54 seconds =       1.38 minutes
	total time  =       2682 seconds =      44.70 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.13948440914521)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045437375402        0.000000000000        0.000000000000
        2     -542.139484409145      -59.015407120827      -59.015407120827

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.3   -59.015407
Molecule: Setting geometry variable R to 4.400000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:21:37 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.149317031092     6.347791642924     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28108  B =      0.00290  C =      0.00287 [cm^-1]
  Rotational constants: A =   8426.47142  B =     86.81182  C =     85.97491 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7796439851E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97058178431529   -3.09706e+01   2.38381e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -157.98518848518660   -1.27015e+02   2.66070e-01 
   @DF-RHF iter   2:  -290.16988390939429   -1.32185e+02   1.54389e-01 DIIS
   @DF-RHF iter   3:  -295.15372184395881   -4.98384e+00   3.31783e-02 DIIS
   @DF-RHF iter   4:  -296.67729878471130   -1.52358e+00   8.04152e-03 DIIS
   @DF-RHF iter   5:  -296.72267089778217   -4.53721e-02   1.59484e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72544966727980   -2.77877e-03   1.66924e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72545053433169   -8.67052e-07   1.13251e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72545053433231   -6.25278e-13   1.50297e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.434241     2Ap    -5.282702     3Ap    -5.282576  
       1App   -5.282568     4Ap    -1.976216     5Ap    -1.976176  
       2App   -1.976167     3App   -1.976035     6Ap    -1.976035  
       7Ap    -0.581489     4App   -0.103086     8Ap    -0.103075  
       9Ap    -0.102812  

    Virtual:                                                              

      10Ap     0.153134    11Ap     0.215836    12Ap     0.230096  
       5App    0.299408    13Ap     0.299668    14Ap     0.305870  
      15Ap     0.353313    16Ap     0.396496    17Ap     0.428753  
      18Ap     0.457120     6App    0.466843    19Ap     0.539392  
      20Ap     0.564319     7App    0.581593    21Ap     0.604606  
      22Ap     0.658560    23Ap     0.679907     8App    0.696872  
      24Ap     0.719163     9App    0.763658    25Ap     0.773757  
      26Ap     0.810601    27Ap     0.823621    10App    0.824342  
      28Ap     0.853487    29Ap     0.864890    11App    0.892196  
      30Ap     0.892198    12App    0.892251    31Ap     0.892326  
      32Ap     0.895569    13App    0.921774    33Ap     0.974151  
      34Ap     1.004716    35Ap     1.058547    36Ap     1.154851  
      37Ap     1.173457    38Ap     1.298691    39Ap     1.340431  
      14App    1.584187    40Ap     1.652408    41Ap     1.734714  
      42Ap     1.764677    43Ap     1.809188    44Ap     1.817471  
      45Ap     1.849014    46Ap     1.917269    15App    2.001939  
      47Ap     2.008089    16App    2.126023    48Ap     2.126253  
      17App    2.137571    49Ap     2.149347    18App    2.210095  
      19App    2.242358    50Ap     2.250195    20App    2.270186  
      51Ap     2.285719    52Ap     2.335731    21App    2.361726  
      53Ap     2.402232    54Ap     2.419191    55Ap     2.439714  
      22App    2.460009    56Ap     2.489210    23App    2.522178  
      57Ap     2.642269    58Ap     2.702315    59Ap     2.722978  
      24App    2.757893    60Ap     2.783106    61Ap     2.902233  
      25App    2.910491    26App    2.927466    62Ap     3.004735  
      63Ap     3.026212    64Ap     3.115206    27App    3.176767  
      65Ap     3.195641    66Ap     3.232189    67Ap     3.281287  
      68Ap     3.314726    69Ap     3.414414    70Ap     3.494233  
      28App    3.504189    71Ap     3.562741    72Ap     3.640779  
      73Ap     3.939641    29App    3.990237    30App    4.012600  
      31App    4.060178    32App    4.105505    33App    4.153802  
      34App    4.176668    35App    4.278344    74Ap     4.316694  
      75Ap     4.344026    36App    4.416267    76Ap     4.435475  
      37App    4.438771    77Ap     4.496375    78Ap     4.664120  
      79Ap     4.825013    80Ap     4.926908    81Ap     5.049501  
      82Ap     5.093206    38App    5.230370    83Ap     5.257668  
      84Ap     5.470308    85Ap     5.878482    86Ap     6.255173  
      87Ap     6.269186    88Ap     6.373396    89Ap     6.393705  
      39App   19.428670    90Ap    19.429437    91Ap    19.448621  
      92Ap    19.502738    93Ap    19.724664    94Ap    26.727207  
      95Ap    26.882714    96Ap    26.983563    97Ap    56.643414  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72545053433231

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3445429456398870
    Two-Electron Energy =                 228.6190924113075766
    Total Energy =                       -296.7254505343323103


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.149317031092     6.347791642924     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28108  B =      0.00290  C =      0.00287 [cm^-1]
  Rotational constants: A =   8426.47142  B =     86.81182  C =     85.97491 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4957483435E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72997694644567   -2.96730e+02   1.25763e-03 
   @DF-RHF iter   1:  -296.74253720032715   -1.25603e-02   1.67179e-04 
   @DF-RHF iter   2:  -296.74362718012952   -1.08998e-03   5.04763e-05 DIIS
   @DF-RHF iter   3:  -296.74376815095627   -1.40971e-04   9.19521e-06 DIIS
   @DF-RHF iter   4:  -296.74377077271276   -2.62176e-06   2.90596e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74377100382515   -2.31112e-07   1.09722e-09 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74377100382515    0.00000e+00   1.19907e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465166     2Ap    -5.313350     3Ap    -5.313349  
       1App   -5.313349     4Ap    -2.007248     5Ap    -2.007248  
       2App   -2.007247     6Ap    -2.007246     3App   -2.007246  
       7Ap    -0.608101     4App   -0.126458     8Ap    -0.126454  
       9Ap    -0.126433  

    Virtual:                                                              

      10Ap     0.102227    11Ap     0.144778    12Ap     0.154936  
       5App    0.182430    13Ap     0.182565    14Ap     0.189207  
       6App    0.192501    15Ap     0.206047    16Ap     0.211681  
      17Ap     0.215745    18Ap     0.230548     7App    0.249522  
       8App    0.268560    19Ap     0.269228    20Ap     0.278711  
      21Ap     0.292448    22Ap     0.296289    23Ap     0.310632  
       9App    0.316273    24Ap     0.317744    10App    0.321924  
      25Ap     0.338445    11App    0.345140    26Ap     0.345540  
      27Ap     0.349006    12App    0.359981    13App    0.370107  
      28Ap     0.370488    29Ap     0.375811    30Ap     0.395861  
      31Ap     0.399047    32Ap     0.407984    14App    0.408818  
      33Ap     0.432344    34Ap     0.436133    35Ap     0.437873  
      15App    0.438265    16App    0.440916    36Ap     0.457948  
      17App    0.468919    37Ap     0.485672    38Ap     0.487604  
      18App    0.494038    39Ap     0.507481    40Ap     0.513584  
      19App    0.526039    41Ap     0.528612    20App    0.539084  
      42Ap     0.541139    43Ap     0.548270    21App    0.554223  
      44Ap     0.561735    45Ap     0.569368    22App    0.575491  
      46Ap     0.585297    47Ap     0.589401    48Ap     0.613558  
      23App    0.626327    49Ap     0.626630    50Ap     0.635539  
      51Ap     0.641690    24App    0.666380    52Ap     0.673475  
      53Ap     0.686306    54Ap     0.696686    25App    0.706313  
      55Ap     0.712058    26App    0.715775    27App    0.717145  
      56Ap     0.719484    57Ap     0.724417    28App    0.725868  
      58Ap     0.735829    29App    0.750187    59Ap     0.759063  
      60Ap     0.763890    30App    0.766521    61Ap     0.777716  
      62Ap     0.786756    31App    0.787208    63Ap     0.802721  
      64Ap     0.828032    65Ap     0.849078    32App    0.850851  
      66Ap     0.867826    67Ap     0.881712    68Ap     0.884593  
      33App    0.897639    34App    0.909958    69Ap     0.911310  
      70Ap     0.947926    71Ap     0.953920    35App    0.981859  
      72Ap     0.995984    73Ap     1.013084    74Ap     1.016627  
      75Ap     1.044829    76Ap     1.081340    77Ap     1.085471  
      78Ap     1.109558    36App    1.115440    79Ap     1.177196  
      80Ap     1.216374    81Ap     1.293459    37App    1.313343  
      82Ap     1.337211    38App    1.366549    83Ap     1.372653  
      84Ap     1.385372    39App    1.386775    85Ap     1.386777  
      40App    1.386813    41App    1.388020    86Ap     1.388646  
      87Ap     1.406426    42App    1.407357    88Ap     1.417062  
      89Ap     1.421605    43App    1.439908    90Ap     1.456087  
      44App    1.480835    91Ap     1.483038    45App    1.486644  
      92Ap     1.487047    93Ap     1.502434    46App    1.515078  
      94Ap     1.521212    95Ap     1.560930    96Ap     1.573517  
      47App    1.576295    97Ap     1.585554    48App    1.601761  
      98Ap     1.608266    99Ap     1.635127    49App    1.641463  
     100Ap     1.641528    50App    1.664885   101Ap     1.674415  
     102Ap     1.693675    51App    1.695782    52App    1.699475  
     103Ap     1.700621   104Ap     1.705330   105Ap     1.714069  
      53App    1.733405   106Ap     1.739964   107Ap     1.747994  
     108Ap     1.767525    54App    1.786926   109Ap     1.800975  
     110Ap     1.815180   111Ap     1.839758   112Ap     1.851130  
      55App    1.885824   113Ap     1.888874   114Ap     1.914957  
      56App    1.923640   115Ap     1.937137    57App    2.008053  
     116Ap     2.021802   117Ap     2.029305    58App    2.029321  
      59App    2.036441   118Ap     2.042892   119Ap     2.054757  
     120Ap     2.076258   121Ap     2.123676    60App    2.144237  
     122Ap     2.155567   123Ap     2.211336    61App    2.221299  
     124Ap     2.233750    62App    2.254864   125Ap     2.364441  
     126Ap     2.385476    63App    2.449950   127Ap     2.454276  
      64App    2.465310   128Ap     2.486899   129Ap     2.547365  
     130Ap     2.570219   131Ap     2.593106    65App    2.669302  
     132Ap     2.682293    66App    2.744768   133Ap     2.779516  
     134Ap     2.848997   135Ap     2.931943   136Ap     2.963484  
     137Ap     3.124087   138Ap     3.174822   139Ap     3.180889  
     140Ap     3.298946   141Ap     3.335816   142Ap     3.537847  
     143Ap     3.588347    67App    3.693316   144Ap     3.724970  
      68App    3.748772   145Ap     3.748775    69App    3.748785  
     146Ap     3.749052    70App    3.749244   147Ap     3.751406  
     148Ap     3.765727    71App    3.771922    72App    3.823594  
      73App    3.895737   149Ap     3.897182    74App    3.932881  
      75App    3.942728   150Ap     3.959898    76App    3.971225  
      77App    3.986105   151Ap     4.023803    78App    4.086306  
      79App    4.091860   152Ap     4.098569   153Ap     4.113818  
     154Ap     4.132428   155Ap     4.195783   156Ap     4.237684  
      80App    4.243989   157Ap     4.261465   158Ap     4.287733  
     159Ap     4.309967    81App    4.316761    82App    4.388800  
     160Ap     4.400683    83App    4.426350   161Ap     4.446513  
      84App    4.461220   162Ap     4.470958   163Ap     4.519004  
      85App    4.553173   164Ap     4.555273   165Ap     4.608459  
      86App    4.654951   166Ap     4.655220    87App    4.660386  
     167Ap     4.676885    88App    4.693307   168Ap     4.701380  
      89App    4.726878   169Ap     4.740454    90App    4.760470  
      91App    4.770473   170Ap     4.778349   171Ap     4.799649  
     172Ap     4.811833    92App    4.854593   173Ap     4.855766  
     174Ap     4.866367    93App    4.875213    94App    4.895316  
     175Ap     4.906394    95App    4.911900    96App    4.919163  
     176Ap     4.931059   177Ap     4.940365    97App    4.945600  
     178Ap     4.950973   179Ap     4.959441    98App    4.960893  
      99App    4.986157   180Ap     5.005872   181Ap     5.042415  
     182Ap     5.048650   100App    5.080163   183Ap     5.087369  
     184Ap     5.100375   101App    5.126715   185Ap     5.147799  
     102App    5.188055   186Ap     5.200102   187Ap     5.254109  
     188Ap     5.258518   103App    5.290787   189Ap     5.305712  
     190Ap     5.332914   191Ap     5.374186   192Ap     5.444860  
     193Ap     5.477643   104App    5.499832   194Ap     5.507955  
     195Ap     5.560550   196Ap     5.591080   197Ap     5.629149  
     198Ap     5.694968   199Ap     5.797833   200Ap     5.853671  
     201Ap     5.880824   202Ap     5.923252   203Ap     5.959976  
     105App    5.985453   204Ap     6.093132   106App    6.103134  
     205Ap     6.216123   206Ap     6.230407   107App    6.252757  
     108App    6.332781   207Ap     6.367915   109App    6.402385  
     110App    6.469852   111App    6.503788   208Ap     6.505039  
     112App    6.541234   209Ap     6.580074   113App    6.629184  
     210Ap     6.638392   114App    6.780528   211Ap     6.788044  
     212Ap     6.806997   115App    6.819436   213Ap     6.952249  
     214Ap     6.996385   116App    7.076653   215Ap     7.128455  
     216Ap     7.152421   117App    7.232681   118App    7.326428  
     217Ap     7.339751   119App    7.353308   120App    7.399237  
     121App    7.447191   122App    7.452447   218Ap     7.474202  
     123App    7.545798   124App    7.593693   219Ap     7.620107  
     220Ap     7.703007   125App    7.760799   221Ap     7.863385  
     126App    7.911331   222Ap     7.935851   223Ap     7.973635  
     224Ap     8.072360   225Ap     8.125070   226Ap     8.195193  
     227Ap     8.348117   228Ap     8.399409   229Ap     8.712521  
     230Ap     8.764406   231Ap     8.849320   232Ap     8.889115  
     233Ap     8.955866   234Ap     9.469448   235Ap     9.490810  
     236Ap     9.543391   237Ap     9.598426   238Ap     9.829020  
     239Ap     9.861269   240Ap    11.492949   241Ap    11.694117  
     242Ap    14.970665   243Ap    15.009395   244Ap    15.375296  
     127App   35.495963   245Ap    35.500151   246Ap    35.534426  
     247Ap    43.722511   248Ap    67.393503   249Ap    67.572500  
     250Ap    94.720576   251Ap    94.788930   252Ap    95.258453  
     253Ap   118.945069  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74377100382515

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6297542359266117
    Two-Electron Energy =                 227.8859832321014380
    Total Energy =                       -296.7437710038251453



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -101.5405      Y:   299.8897      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:   105.6031      Y:  -311.8876      Z:     0.0000

  Dipole Moment: [e a0]
     X:     4.0626      Y:   -11.9979      Z:     0.0000     Total:    12.6671

  Dipole Moment: [D]
     X:    10.3260      Y:   -30.4957      Z:     0.0000     Total:    32.1965


*** tstop() called on g1 at Wed Mar 13 13:22:03 2019
Module time:
	user time   =      75.60 seconds =       1.26 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =         26 seconds =       0.43 minutes
Total time:
	user time   =    7585.83 seconds =     126.43 minutes
	system time =      83.06 seconds =       1.38 minutes
	total time  =       2708 seconds =      45.13 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:22:03 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7437710038251453 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2116180369672766 [Eh]
	 Opposite-Spin Energy      =      -0.3801223164664372 [Eh]
	 Correlation Energy        =      -0.5917403534337138 [Eh]
	 Total Energy              =    -297.3355113572588380 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705393456557589 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4561467797597247 [Eh]
	 SCS Correlation Energy    =      -0.5266861254154835 [Eh]
	 SCS Total Energy          =    -297.2704571292406399 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:22:08 2019
Module time:
	user time   =       9.59 seconds =       0.16 minutes
	system time =       0.30 seconds =       0.00 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    7595.42 seconds =     126.59 minutes
	system time =      83.36 seconds =       1.39 minutes
	total time  =       2713 seconds =      45.22 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33551135725884)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:22:08 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -2.149317031092     6.347791642924     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28108  B =      0.00290  C =      0.00287 [cm^-1]
  Rotational constants: A =   8426.47142  B =     86.81182  C =     85.97491 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7796439851E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127079090331   -2.41091e+02   8.20757e-02 
   @DF-RHF iter   1:  -243.22959627355200   -2.13833e+00   1.03470e-02 
   @DF-RHF iter   2:  -243.36106860414179   -1.31472e-01   4.24448e-03 DIIS
   @DF-RHF iter   3:  -243.38496668544497   -2.38981e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38723477837152   -2.26809e-03   2.55718e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38741125581336   -1.76477e-04   8.18600e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38741125765972   -1.84636e-09   4.56596e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791974  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861587     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594414  

    Virtual:                                                              

      17Ap    -0.016297     5App    0.006778    18Ap     0.021802  
      19Ap     0.023141    20Ap     0.054023    21Ap     0.070307  
      22Ap     0.089167    23Ap     0.114879     6App    0.116608  
      24Ap     0.120866    25Ap     0.170855     7App    0.172199  
      26Ap     0.172273    27Ap     0.191881    28Ap     0.222670  
      29Ap     0.314679    30Ap     0.324867    31Ap     0.368703  
       8App    0.470427    32Ap     0.496675    33Ap     0.519377  
       9App    0.533818    34Ap     0.545063    35Ap     0.564740  
      36Ap     0.575014    37Ap     0.696937    38Ap     0.701439  
      10App    0.723508    39Ap     0.724709    40Ap     0.742663  
      41Ap     0.775669    42Ap     0.787041    11App    0.817742  
      12App    0.839294    43Ap     0.854229    44Ap     0.884598  
      45Ap     0.906686    13App    0.927059    46Ap     0.935366  
      47Ap     0.945199    48Ap     0.988248    14App    0.988535  
      49Ap     0.989829    15App    0.990330    50Ap     0.990356  
      51Ap     1.091048    16App    1.091497    52Ap     1.092879  
      53Ap     1.112096    54Ap     1.120447    55Ap     1.195009  
      17App    1.219654    18App    1.288362    56Ap     1.296974  
      19App    1.300196    20App    1.378068    21App    1.397811  
      57Ap     1.404417    58Ap     1.434091    59Ap     1.514944  
      22App    1.618360    23App    1.666594    60Ap     1.743802  
      61Ap     1.785476    24App    1.849555    62Ap     1.882327  
      25App    1.891278    63Ap     1.927428    26App    1.939906  
      64Ap     1.952006    65Ap     1.975908    66Ap     2.001068  
      67Ap     2.012888    27App    2.066013    68Ap     2.093349  
      69Ap     2.106239    70Ap     2.164441    71Ap     2.269628  
      72Ap     2.330401    73Ap     2.416193    28App    2.423634  
      74Ap     2.430888    75Ap     2.500532    76Ap     2.561448  
      29App    2.595256    77Ap     2.630703    30App    2.652800  
      31App    2.686290    32App    2.778283    78Ap     2.801482  
      33App    2.927552    34App    2.972886    79Ap     3.067641  
      35App    3.115647    80Ap     3.138231    81Ap     3.164578  
      82Ap     3.182243    83Ap     3.257977    84Ap     3.339470  
      85Ap     3.386063    86Ap     3.419410    87Ap     3.808810  
      88Ap     3.872668    36App    7.740382    89Ap     7.740644  
      90Ap     7.748570    91Ap     9.158545    92Ap    10.171913  
      37App   10.171955    93Ap    10.172280    38App   10.172303  
      94Ap    10.172337    39App   53.954805    95Ap    53.956058  
      96Ap    53.988938    97Ap   128.344967  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741125765972

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388133828880427
    Two-Electron Energy =                 266.1083702409009675
    Total Energy =                       -243.3874112576597213


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -2.149317031092     6.347791642924     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28108  B =      0.00290  C =      0.00287 [cm^-1]
  Rotational constants: A =   8426.47142  B =     86.81182  C =     85.97491 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4957483435E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52211667450615   -2.43522e+02   1.33605e-02 
   @DF-RHF iter   1:  -243.66289613888492   -1.40779e-01   4.22503e-04 
   @DF-RHF iter   2:  -243.66383241269338   -9.36274e-04   7.48671e-05 DIIS
   @DF-RHF iter   3:  -243.66389613981670   -6.37271e-05   2.75905e-05 DIIS
   @DF-RHF iter   4:  -243.66390561196604   -9.47215e-06   7.09565e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66390663524029   -1.02327e-06   1.55001e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66390663524044   -1.42109e-13   6.07740e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789514     2Ap   -15.789431     3Ap   -15.787255  
       4Ap   -11.595721     5Ap   -11.440113     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976964    12Ap    -0.938346  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797593     2App   -0.745549    16Ap    -0.727185  
       3App   -0.622279     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084910    18Ap    -0.056299    19Ap    -0.053666  
      20Ap    -0.033321     5App   -0.032689    21Ap    -0.022118  
      22Ap    -0.012821     6App   -0.011948    23Ap    -0.009396  
      24Ap    -0.000852     7App    0.017261    25Ap     0.027846  
      26Ap     0.040370    27Ap     0.046355     8App    0.046587  
      28Ap     0.059237     9App    0.059871    10App    0.077552  
      29Ap     0.079190    30Ap     0.094286    31Ap     0.099902  
      11App    0.101602    32Ap     0.113927    12App    0.119545  
      33Ap     0.120506    13App    0.127994    34Ap     0.133409  
      35Ap     0.137361    36Ap     0.145225    14App    0.145681  
      15App    0.148978    37Ap     0.152551    38Ap     0.161040  
      39Ap     0.168492    40Ap     0.176815    16App    0.180305  
      41Ap     0.180566    17App    0.192252    42Ap     0.193534  
      43Ap     0.201181    44Ap     0.221267    45Ap     0.227528  
      18App    0.229877    46Ap     0.244948    19App    0.254629  
      47Ap     0.257263    48Ap     0.262298    20App    0.272313  
      49Ap     0.272576    50Ap     0.277044    51Ap     0.303073  
      21App    0.305785    52Ap     0.310717    53Ap     0.321955  
      54Ap     0.333289    22App    0.335444    23App    0.337712  
      55Ap     0.352140    56Ap     0.356378    57Ap     0.368306  
      58Ap     0.376422    24App    0.380122    59Ap     0.385165  
      60Ap     0.398657    25App    0.406156    61Ap     0.409597  
      62Ap     0.417605    63Ap     0.428864    64Ap     0.437541  
      26App    0.441185    65Ap     0.443246    66Ap     0.461757  
      27App    0.474593    67Ap     0.477452    28App    0.511870  
      68Ap     0.514100    69Ap     0.529524    29App    0.541585  
      70Ap     0.555513    30App    0.560408    71Ap     0.576525  
      31App    0.595184    72Ap     0.600349    32App    0.608731  
      73Ap     0.619876    74Ap     0.624899    33App    0.626465  
      75Ap     0.627304    34App    0.634795    76Ap     0.641742  
      77Ap     0.648744    35App    0.651250    78Ap     0.657174  
      79Ap     0.686950    80Ap     0.701556    81Ap     0.720045  
      36App    0.740022    82Ap     0.740837    37App    0.757540  
      83Ap     0.763099    84Ap     0.775279    85Ap     0.781294  
      38App    0.785358    86Ap     0.800265    87Ap     0.820907  
      88Ap     0.860295    89Ap     0.881814    90Ap     0.894858  
      91Ap     0.925405    39App    0.927529    92Ap     0.945670  
      40App    0.961037    93Ap     0.961674    94Ap     0.973899  
      41App    0.980390    95Ap     1.000532    96Ap     1.017483  
      97Ap     1.041204    42App    1.054845    98Ap     1.061012  
      43App    1.065338    44App    1.088868    99Ap     1.100587  
      45App    1.110517   100Ap     1.130691   101Ap     1.143829  
      46App    1.165533   102Ap     1.172619   103Ap     1.199845  
      47App    1.205487   104Ap     1.226159    48App    1.238919  
     105Ap     1.280511    49App    1.287043   106Ap     1.299325  
     107Ap     1.332540    50App    1.366597   108Ap     1.369157  
     109Ap     1.377204   110Ap     1.403089   111Ap     1.445007  
     112Ap     1.460995   113Ap     1.498622    51App    1.510859  
     114Ap     1.512502    52App    1.548029   115Ap     1.567676  
     116Ap     1.598187   117Ap     1.619040   118Ap     1.633203  
      53App    1.639843   119Ap     1.664812    54App    1.677461  
      55App    1.714282   120Ap     1.735115   121Ap     1.842929  
      56App    1.849660    57App    1.871220   122Ap     1.873583  
      58App    1.882204    59App    1.882317   123Ap     1.882992  
     124Ap     1.883545    60App    1.883550   125Ap     1.887312  
      61App    1.893566   126Ap     1.898159   127Ap     1.928229  
     128Ap     1.933794   129Ap     1.944410    62App    1.978280  
     130Ap     1.988446   131Ap     1.993217   132Ap     2.001972  
     133Ap     2.039187   134Ap     2.098907    63App    2.174434  
      64App    2.217497   135Ap     2.217612    65App    2.222704  
     136Ap     2.227523   137Ap     2.241315   138Ap     2.248771  
     139Ap     2.305501   140Ap     2.382970   141Ap     2.407433  
     142Ap     2.447146   143Ap     2.528922    66App    2.547360  
      67App    2.601705   144Ap     2.623336    68App    2.688942  
     145Ap     2.750705   146Ap     2.800365   147Ap     2.829211  
     148Ap     2.878028    69App    2.883766   149Ap     2.899270  
     150Ap     2.925808   151Ap     2.970432    70App    2.991925  
      71App    3.001619   152Ap     3.027233   153Ap     3.044370  
      72App    3.065421   154Ap     3.066964    73App    3.138022  
     155Ap     3.156644    74App    3.157872    75App    3.186079  
     156Ap     3.206637   157Ap     3.238336   158Ap     3.262206  
      76App    3.282611   159Ap     3.283954    77App    3.294377  
      78App    3.299849   160Ap     3.311810    79App    3.325460  
     161Ap     3.332754    80App    3.351020   162Ap     3.360952  
     163Ap     3.415252   164Ap     3.426035   165Ap     3.463436  
      81App    3.486726    82App    3.521737   166Ap     3.545063  
     167Ap     3.565213   168Ap     3.585307    83App    3.589456  
      84App    3.628967   169Ap     3.638165    85App    3.657374  
     170Ap     3.664624   171Ap     3.691628    86App    3.735215  
     172Ap     3.740034   173Ap     3.800409    87App    3.822368  
     174Ap     3.875829    88App    3.901439   175Ap     3.930217  
      89App    3.932476   176Ap     3.947580    90App    4.017833  
     177Ap     4.035260    91App    4.042479   178Ap     4.048058  
     179Ap     4.091136   180Ap     4.103821    92App    4.124418  
     181Ap     4.139646    93App    4.179263   182Ap     4.204080  
      94App    4.206259    95App    4.215393   183Ap     4.220360  
     184Ap     4.236670    96App    4.239835   185Ap     4.272742  
      97App    4.288338   186Ap     4.306929    98App    4.345314  
     187Ap     4.358886    99App    4.387297   188Ap     4.429098  
     189Ap     4.430448   100App    4.453926   190Ap     4.463855  
     191Ap     4.504115   192Ap     4.530405   193Ap     4.560719  
     194Ap     4.577469   195Ap     4.605643   196Ap     4.628194  
     101App    4.670964   197Ap     4.712908   198Ap     4.822084  
     199Ap     4.867225   200Ap     4.917100   201Ap     4.942193  
     202Ap     4.942950   102App    4.964736   103App    4.981683  
     203Ap     4.990453   104App    5.014034   204Ap     5.026831  
     105App    5.039689   106App    5.075324   205Ap     5.108399  
     107App    5.142853   108App    5.201934   206Ap     5.241675  
     109App    5.270828   207Ap     5.272221   208Ap     5.336617  
     209Ap     5.384198   110App    5.393554   111App    5.398885  
     210Ap     5.456064   211Ap     5.495440   112App    5.515875  
     212Ap     5.554761   213Ap     5.566269   113App    5.571130  
     114App    5.610237   214Ap     5.632855   215Ap     5.671816  
     115App    5.744023   216Ap     5.773219   116App    5.795131  
     217Ap     5.818945   117App    5.850903   118App    5.866683  
     218Ap     5.883931   219Ap     5.939704   220Ap     5.988673  
     119App    6.012880   221Ap     6.032626   120App    6.085115  
     222Ap     6.105966   223Ap     6.149889   224Ap     6.168649  
     225Ap     6.316103   226Ap     6.440964   227Ap     6.598709  
     228Ap     6.734198   229Ap     6.813504   230Ap     6.968790  
     231Ap     7.048989   232Ap     7.125007   233Ap     7.164526  
     234Ap     7.318484   121App   10.045845   235Ap    10.051045  
     236Ap    10.089390   122App   10.105844   123App   10.106007  
     237Ap    10.106051   238Ap    10.106165   124App   10.106169  
     239Ap    10.107225   240Ap    10.118884   125App   12.583713  
     241Ap    12.584092   126App   12.590245   242Ap    12.595849  
     243Ap    12.614742   244Ap    16.910135   245Ap    24.412556  
     246Ap    24.734179   247Ap    34.009690   248Ap    34.078506  
     249Ap    34.525254   127App   84.037266   250Ap    84.042205  
     251Ap    84.082603   252Ap    88.085666   253Ap   288.897079  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390663524044

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988475783354716
    Two-Electron Energy =                 266.3919090587676806
    Total Energy =                       -243.6639066352404370



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4305      Z:     0.0000     Total:     1.4307


*** tstop() called on g1 at Wed Mar 13 13:22:38 2019
Module time:
	user time   =      84.18 seconds =       1.40 minutes
	system time =       0.73 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    7679.61 seconds =     127.99 minutes
	system time =      84.09 seconds =       1.40 minutes
	total time  =       2743 seconds =      45.72 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:22:38 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639066352404370 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392717497143504 [Eh]
	 Opposite-Spin Energy      =      -0.8067007870534314 [Eh]
	 Correlation Energy        =      -1.0459725367677817 [Eh]
	 Total Energy              =    -244.7098791720082147 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797572499047835 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680409444641176 [Eh]
	 SCS Correlation Energy    =      -1.0477981943689010 [Eh]
	 SCS Total Energy          =    -244.7117048296093458 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:22:42 2019
Module time:
	user time   =      10.64 seconds =       0.18 minutes
	system time =       0.36 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7690.25 seconds =     128.17 minutes
	system time =      84.45 seconds =       1.41 minutes
	total time  =       2747 seconds =      45.78 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70987917200821)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:22:42 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.149317031092     6.347791642924     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28108  B =      0.00290  C =      0.00287 [cm^-1]
  Rotational constants: A =   8426.47142  B =     86.81182  C =     85.97491 [MHz]
  Nuclear repulsion =  275.397536408114149

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7796439851E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41606490489443   -2.88416e+02   2.43571e-01 
   @DF-RHF iter   1:  -420.71662848821279   -1.32301e+02   2.46358e-01 
   @DF-RHF iter   2:  -411.61349667561910    9.10313e+00   2.04774e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -497.82624497243637   -8.62127e+01   1.32180e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -448.73247865266160    4.90938e+01   9.30340e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   5:  -392.40647995998103    5.63260e+01   1.47901e-01 DIIS
   @DF-RHF iter   6:  -515.19600412838554   -1.22790e+02   8.39452e-02 DIIS
   @DF-RHF iter   7:  -520.89785161149143   -5.70185e+00   6.06991e-02 DIIS
   @DF-RHF iter   8:  -531.05027934115560   -1.01524e+01   4.02002e-02 DIIS
   @DF-RHF iter   9:  -540.13015163431658   -9.07987e+00   7.46738e-03 DIIS
   @DF-RHF iter  10:  -540.19303034657617   -6.28787e-02   2.78425e-03 SOSCF, nmicro = 9
   @DF-RHF iter  11:  -540.20331294852281   -1.02826e-02   3.47813e-05 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.20331702504495   -4.07652e-06   5.32706e-08 SOSCF, nmicro = 9
   @DF-RHF iter  13:  -540.20331702505007   -5.11591e-12   4.30763e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.712840     2Ap   -15.704558     3Ap   -15.697182  
       4Ap   -11.513962     5Ap   -11.378962     6Ap    -7.526733  
       7Ap    -5.375605     8Ap    -5.374867     1App   -5.374812  
       9Ap    -2.069134    10Ap    -2.068894     2App   -2.068837  
       3App   -2.068077    11Ap    -2.068076    12Ap    -1.439152  
      13Ap    -1.306206    14Ap    -1.284421    15Ap    -1.060613  
      16Ap    -0.953068    17Ap    -0.893114    18Ap    -0.850547  
      19Ap    -0.777494    20Ap    -0.769982     4App   -0.748437  
      21Ap    -0.723943    22Ap    -0.673401     5App   -0.668258  
      23Ap    -0.658972     6App   -0.532048     7App   -0.513916  
      24Ap    -0.196535    25Ap    -0.193844     8App   -0.193557  

    Virtual:                                                              

      26Ap     0.070700     9App    0.092368    27Ap     0.098286  
      28Ap     0.123073    29Ap     0.146340    30Ap     0.170783  
      10App    0.183818    31Ap     0.185364    32Ap     0.207803  
      33Ap     0.259886    34Ap     0.306720    35Ap     0.399380  
      36Ap     0.411008    37Ap     0.453440    11App    0.541148  
      38Ap     0.576171    39Ap     0.577771    40Ap     0.600955  
      12App    0.616432    41Ap     0.629622    42Ap     0.651613  
      43Ap     0.672182    44Ap     0.729963    45Ap     0.733833  
      13App    0.734738    46Ap     0.770196    47Ap     0.773563  
      14App    0.791862    48Ap     0.796207    49Ap     0.799635  
      15App    0.800035    50Ap     0.801697    16App    0.801700  
      51Ap     0.810623    52Ap     0.813548    53Ap     0.863265  
      54Ap     0.887499    17App    0.907676    18App    0.928439  
      55Ap     0.966575    56Ap     0.974620    19App    1.007210  
      57Ap     1.019947    58Ap     1.033624    59Ap     1.183933  
      60Ap     1.206073    61Ap     1.279942    20App    1.291625  
      21App    1.378692    62Ap     1.382612    22App    1.397002  
      23App    1.466526    24App    1.484891    63Ap     1.486935  
      64Ap     1.522220    65Ap     1.588415    25App    1.685205  
      26App    1.741296    66Ap     1.832592    67Ap     1.878899  
      27App    1.927296    68Ap     1.956228    28App    1.973449  
      69Ap     2.012520    29App    2.033260    70Ap     2.034276  
      71Ap     2.055637    72Ap     2.089843    73Ap     2.097728  
      30App    2.139927    74Ap     2.172661    75Ap     2.193359  
      76Ap     2.244472    77Ap     2.354773    78Ap     2.404485  
      31App    2.494310    79Ap     2.513519    80Ap     2.518831  
      81Ap     2.579825    82Ap     2.642122    32App    2.681784  
      83Ap     2.716761    33App    2.744505    34App    2.776350  
      35App    2.857619    84Ap     2.873022    36App    3.010142  
      37App    3.060520    85Ap     3.141837    38App    3.188065  
      86Ap     3.211879    87Ap     3.248683    88Ap     3.273969  
      89Ap     3.345528    90Ap     3.434398    91Ap     3.476847  
      92Ap     3.502398    93Ap     3.896167    94Ap     3.962053  
      39App   19.336552    95Ap    19.337241    96Ap    19.355892  
      97Ap    56.550920  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.20331702505007

   => Energetics <=

    Nuclear Repulsion Energy =            275.3975364081141493
    One-Electron Energy =               -1394.3216161719333286
    Two-Electron Energy =                 578.7207627387691673
    Total Energy =                       -540.2033170250500689


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.149317031092     6.347791642924     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28108  B =      0.00290  C =      0.00287 [cm^-1]
  Rotational constants: A =   8426.47142  B =     86.81182  C =     85.97491 [MHz]
  Nuclear repulsion =  275.397536408114149

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4957483435E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.34246916247639   -5.40342e+02   1.34209e-02 
   @DF-RHF iter   1:  -540.49664443121924   -1.54175e-01   4.57185e-04 
   @DF-RHF iter   2:  -540.49860963112496   -1.96520e-03   9.31436e-05 DIIS
   @DF-RHF iter   3:  -540.49878367559108   -1.74044e-04   3.69008e-05 DIIS
   @DF-RHF iter   4:  -540.49880506478496   -2.13892e-05   1.01455e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.49880804989425   -2.98511e-06   1.11398e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.49880804989857   -4.32010e-12   9.61210e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.708122     2Ap   -15.698444     3Ap   -15.690721  
       4Ap   -11.506830     5Ap   -11.369512     6Ap    -7.557746  
       7Ap    -5.406318     8Ap    -5.405739     1App   -5.405689  
       9Ap    -2.100262    10Ap    -2.100062     2App   -2.100006  
       3App   -2.099359    11Ap    -2.099358    12Ap    -1.447041  
      13Ap    -1.315124    14Ap    -1.293946    15Ap    -1.065732  
      16Ap    -0.955424    17Ap    -0.888328    18Ap    -0.846230  
      19Ap    -0.772679    20Ap    -0.765537     4App   -0.744999  
      21Ap    -0.718035    22Ap    -0.700046     5App   -0.664832  
      23Ap    -0.656086     6App   -0.529003     7App   -0.510222  
      24Ap    -0.219708    25Ap    -0.217602     8App   -0.217375  

    Virtual:                                                              

      26Ap    -0.001877    27Ap     0.021365    28Ap     0.038896  
      29Ap     0.064467    30Ap     0.068510     9App    0.069672  
      10App    0.084888    31Ap     0.089026    11App    0.106624  
      32Ap     0.107991    12App    0.119981    33Ap     0.127264  
      34Ap     0.131696    35Ap     0.134663    36Ap     0.143091  
      13App    0.151449    37Ap     0.162040    14App    0.173735  
      38Ap     0.180076    39Ap     0.193195    15App    0.193883  
      40Ap     0.196215    41Ap     0.209858    16App    0.227315  
      42Ap     0.227593    43Ap     0.240529    44Ap     0.245904  
      17App    0.248389    45Ap     0.250303    18App    0.256707  
      46Ap     0.263192    19App    0.267128    47Ap     0.268677  
      48Ap     0.278694    49Ap     0.283141    20App    0.288412  
      50Ap     0.304602    51Ap     0.309301    21App    0.316665  
      52Ap     0.317241    22App    0.324346    53Ap     0.332764  
      54Ap     0.344727    55Ap     0.351650    23App    0.354462  
      56Ap     0.355333    24App    0.378785    57Ap     0.385953  
      58Ap     0.394086    59Ap     0.396634    60Ap     0.402591  
      25App    0.408697    26App    0.419486    61Ap     0.424463  
      62Ap     0.428732    63Ap     0.446233    64Ap     0.448824  
      27App    0.449873    65Ap     0.462336    28App    0.469099  
      66Ap     0.476117    67Ap     0.484391    68Ap     0.492452  
      29App    0.496862    69Ap     0.498379    70Ap     0.518749  
      30App    0.521101    71Ap     0.522050    72Ap     0.535528  
      73Ap     0.540330    74Ap     0.561466    31App    0.563415  
      75Ap     0.595741    76Ap     0.600021    32App    0.601460  
      77Ap     0.616522    33App    0.627125    34App    0.628655  
      78Ap     0.630792    79Ap     0.635083    35App    0.635478  
      80Ap     0.647848    36App    0.659668    81Ap     0.664389  
      82Ap     0.673827    37App    0.695798    83Ap     0.699158  
      84Ap     0.720474    38App    0.728688    85Ap     0.764520  
      86Ap     0.785365    87Ap     0.798460    39App    0.814308  
      88Ap     0.816355    89Ap     0.842026    40App    0.846812  
      90Ap     0.854011    91Ap     0.864174    41App    0.864310  
      92Ap     0.868154    93Ap     0.893138    94Ap     0.922463  
      95Ap     0.952739    96Ap     0.970355    97Ap     0.984984  
      42App    1.007486    98Ap     1.014450    99Ap     1.033132  
      43App    1.044707   100Ap     1.050364   101Ap     1.058900  
      44App    1.068501   102Ap     1.091495   103Ap     1.110645  
     104Ap     1.131538    45App    1.138695   105Ap     1.148987  
      46App    1.152029    47App    1.166369    48App    1.188104  
     106Ap     1.213491   107Ap     1.219609   108Ap     1.253988  
      49App    1.254607   109Ap     1.281971    50App    1.291433  
      51App    1.294476   110Ap     1.295598   111Ap     1.295853  
      52App    1.295858    53App    1.297917   112Ap     1.299275  
     113Ap     1.303136    54App    1.321621   114Ap     1.340139  
     115Ap     1.363124    55App    1.364534   116Ap     1.383785  
     117Ap     1.416247    56App    1.447313   118Ap     1.451347  
     119Ap     1.469581   120Ap     1.483190   121Ap     1.533251  
     122Ap     1.559607   123Ap     1.589167   124Ap     1.596212  
      57App    1.596725    58App    1.612909   125Ap     1.613725  
      59App    1.635638   126Ap     1.653434   127Ap     1.664723  
     128Ap     1.690966   129Ap     1.702037   130Ap     1.711808  
      60App    1.715857   131Ap     1.744698    61App    1.764034  
      62App    1.792391   132Ap     1.808564   133Ap     1.929817  
      63App    1.936951    64App    1.938554   134Ap     1.938871  
      65App    1.946083   135Ap     1.953565   136Ap     1.976781  
      66App    1.976924   137Ap     2.010233   138Ap     2.026169  
      67App    2.063148   139Ap     2.071404   140Ap     2.077897  
     141Ap     2.091839   142Ap     2.124741   143Ap     2.192596  
      68App    2.249979   144Ap     2.326035   145Ap     2.392473  
     146Ap     2.468855   147Ap     2.496756   148Ap     2.534419  
     149Ap     2.609982    69App    2.641066    70App    2.692425  
     150Ap     2.701261    71App    2.768547   151Ap     2.846812  
     152Ap     2.883174   153Ap     2.922710    72App    2.956863  
     154Ap     2.964367   155Ap     2.986036   156Ap     2.998296  
     157Ap     3.051028    73App    3.063494    74App    3.087515  
     158Ap     3.112741   159Ap     3.129163    75App    3.150950  
     160Ap     3.156256    76App    3.212826    77App    3.234505  
     161Ap     3.243502    78App    3.271049   162Ap     3.287070  
     163Ap     3.326304   164Ap     3.346148    79App    3.366161  
     165Ap     3.369996    80App    3.382470    81App    3.390620  
     166Ap     3.407408   167Ap     3.415747    82App    3.416900  
      83App    3.440914   168Ap     3.445938   169Ap     3.497192  
     170Ap     3.509130   171Ap     3.546796    84App    3.557086  
      85App    3.611686   172Ap     3.638411   173Ap     3.652126  
      86App    3.656204    87App    3.656508   174Ap     3.656628  
     175Ap     3.657067    88App    3.657075   176Ap     3.658739  
     177Ap     3.671229   178Ap     3.674689    89App    3.677968  
      90App    3.709172   179Ap     3.722613    91App    3.731409  
     180Ap     3.747096   181Ap     3.775192    92App    3.813234  
     182Ap     3.823506   183Ap     3.883069    93App    3.908454  
     184Ap     3.952744    94App    3.993349   185Ap     4.012678  
      95App    4.024645   186Ap     4.028960    96App    4.098810  
     187Ap     4.123622   188Ap     4.132539    97App    4.136560  
     189Ap     4.176820    98App    4.208140   190Ap     4.231445  
      99App    4.256385   191Ap     4.289959   100App    4.297517  
     192Ap     4.298520   101App    4.308147   193Ap     4.316778  
     102App    4.335836   194Ap     4.368484   103App    4.370585  
     195Ap     4.400569   104App    4.429022   196Ap     4.448932  
     105App    4.467810   197Ap     4.512003   198Ap     4.515727  
     106App    4.526608   199Ap     4.543892   200Ap     4.592706  
     201Ap     4.618774   202Ap     4.645151   203Ap     4.660570  
     204Ap     4.689263   205Ap     4.707430   107App    4.743862  
     206Ap     4.803933   207Ap     4.847054   208Ap     4.904116  
     209Ap     4.951351   210Ap     4.995388   211Ap     5.028831  
     212Ap     5.036857   108App    5.057693   109App    5.072490  
     213Ap     5.077251   110App    5.097916   214Ap     5.114917  
     111App    5.122753   112App    5.169529   215Ap     5.196206  
     113App    5.227671   114App    5.281068   216Ap     5.325964  
     115App    5.346567   217Ap     5.358543   218Ap     5.425097  
     219Ap     5.462884   116App    5.480226   117App    5.484159  
     220Ap     5.535705   221Ap     5.578522   118App    5.599305  
     222Ap     5.636824   119App    5.642356   223Ap     5.654165  
     120App    5.691815   224Ap     5.710114   225Ap     5.754753  
     121App    5.834746   226Ap     5.857774   122App    5.885250  
     227Ap     5.905275   123App    5.927503   124App    5.954915  
     228Ap     5.963833   229Ap     6.032508   230Ap     6.074425  
     125App    6.104804   231Ap     6.121331   126App    6.173207  
     232Ap     6.189282   233Ap     6.234809   234Ap     6.262017  
     235Ap     6.405866   236Ap     6.525887   237Ap     6.687437  
     238Ap     6.824047   239Ap     6.905546   240Ap     7.060910  
     241Ap     7.141639   242Ap     7.216062   243Ap     7.257802  
     244Ap     7.409000   245Ap    24.500905   246Ap    24.805379  
     247Ap    34.101446   248Ap    34.166056   249Ap    34.614588  
     127App   35.403543   250Ap    35.407716   251Ap    35.441794  
     252Ap    43.629950   253Ap   118.852475  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.49880804989857

   => Energetics <=

    Nuclear Repulsion Energy =            275.3975364081141493
    One-Electron Energy =               -1394.2404525499862302
    Two-Electron Energy =                 578.3441080919735668
    Total Energy =                       -540.4988080498985710



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -101.5405      Y:   299.8897      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:   105.3073      Y:  -310.4311      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.7668      Y:   -10.5414      Z:     0.0000     Total:    11.1942

  Dipole Moment: [D]
     X:     9.5742      Y:   -26.7936      Z:     0.0000     Total:    28.4528


*** tstop() called on g1 at Wed Mar 13 13:23:12 2019
Module time:
	user time   =      92.91 seconds =       1.55 minutes
	system time =       1.06 seconds =       0.02 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    7783.16 seconds =     129.72 minutes
	system time =      85.51 seconds =       1.43 minutes
	total time  =       2777 seconds =      46.28 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:23:12 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4988080498985710 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4513542132724784 [Eh]
	 Opposite-Spin Energy      =      -1.1873754551067828 [Eh]
	 Correlation Energy        =      -1.6387296683792612 [Eh]
	 Total Energy              =    -542.1375377182778266 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1504514044241594 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4248505461281393 [Eh]
	 SCS Correlation Energy    =      -1.5753019505522987 [Eh]
	 SCS Total Energy          =    -542.0741100004509008 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:23:17 2019
Module time:
	user time   =      13.57 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    7796.73 seconds =     129.95 minutes
	system time =      85.94 seconds =       1.43 minutes
	total time  =       2782 seconds =      46.37 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.13753771827783)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045390529267        0.000000000000        0.000000000000
        2     -542.137537718278      -57.823236502574      -57.823236502574

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.4   -57.823237
Molecule: Setting geometry variable R to 4.500000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:23:17 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.200651668163     6.433609793900     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28045  B =      0.00281  C =      0.00279 [cm^-1]
  Rotational constants: A =   8407.68737  B =     84.38526  C =     83.59241 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7796963544E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97017162116937   -3.09702e+01   2.38069e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -157.53401215644365   -1.26564e+02   2.71146e-01 
   @DF-RHF iter   2:  -290.16995956709371   -1.32636e+02   1.56555e-01 DIIS
   @DF-RHF iter   3:  -295.14809364841125   -4.97813e+00   3.30363e-02 DIIS
   @DF-RHF iter   4:  -296.67734353951869   -1.52925e+00   8.10479e-03 DIIS
   @DF-RHF iter   5:  -296.72258293346789   -4.52394e-02   1.59226e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72535520157237   -2.77227e-03   1.67276e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72535596953213   -7.67960e-07   9.80751e-09 SOSCF, nmicro = 7
   @DF-RHF iter   8:  -296.72535596953276   -6.25278e-13   9.93629e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.434000     2Ap    -5.282449     3Ap    -5.282340  
       1App   -5.282334     4Ap    -1.975962     5Ap    -1.975927  
       2App   -1.975920     3App   -1.975806     6Ap    -1.975806  
       7Ap    -0.581302     4App   -0.102905     8Ap    -0.102898  
       9Ap    -0.102680  

    Virtual:                                                              

      10Ap     0.152245    11Ap     0.214407    12Ap     0.229030  
      13Ap     0.298037     5App    0.298695    14Ap     0.304597  
      15Ap     0.352116    16Ap     0.395213    17Ap     0.426696  
      18Ap     0.456105     6App    0.465503    19Ap     0.538541  
      20Ap     0.563147     7App    0.580764    21Ap     0.604091  
      22Ap     0.658157    23Ap     0.678112     8App    0.695275  
      24Ap     0.717817     9App    0.762406    25Ap     0.772412  
      26Ap     0.810481    27Ap     0.823876    10App    0.824500  
      28Ap     0.851929    29Ap     0.861194    11App    0.892387  
      30Ap     0.892388    12App    0.892428    31Ap     0.892473  
      32Ap     0.894435    13App    0.920522    33Ap     0.971909  
      34Ap     1.002613    35Ap     1.056356    36Ap     1.153244  
      37Ap     1.171655    38Ap     1.297497    39Ap     1.339397  
      14App    1.583493    40Ap     1.651432    41Ap     1.733378  
      42Ap     1.762368    43Ap     1.807590    44Ap     1.816085  
      45Ap     1.847493    46Ap     1.916260    15App    2.001203  
      47Ap     2.006862    16App    2.124553    48Ap     2.125056  
      17App    2.135466    49Ap     2.148095    18App    2.209327  
      19App    2.241685    50Ap     2.249064    20App    2.269187  
      51Ap     2.283579    52Ap     2.334327    21App    2.360027  
      53Ap     2.400903    54Ap     2.417775    55Ap     2.437532  
      22App    2.458814    56Ap     2.488210    23App    2.520796  
      57Ap     2.641086    58Ap     2.700970    59Ap     2.721492  
      24App    2.756459    60Ap     2.781695    61Ap     2.900890  
      25App    2.909269    26App    2.925908    62Ap     3.002609  
      63Ap     3.024833    64Ap     3.113718    27App    3.175881  
      65Ap     3.194174    66Ap     3.230175    67Ap     3.280031  
      68Ap     3.313338    69Ap     3.413354    70Ap     3.493095  
      28App    3.503460    71Ap     3.561561    72Ap     3.639691  
      73Ap     3.938686    29App    3.988626    30App    4.010992  
      31App    4.058807    32App    4.104249    33App    4.152311  
      34App    4.174920    35App    4.277145    74Ap     4.315180  
      75Ap     4.342054    36App    4.414783    76Ap     4.434003  
      37App    4.437434    77Ap     4.495072    78Ap     4.662848  
      79Ap     4.823411    80Ap     4.925537    81Ap     5.048308  
      82Ap     5.091727    38App    5.229656    83Ap     5.256931  
      84Ap     5.468909    85Ap     5.877309    86Ap     6.253636  
      87Ap     6.267417    88Ap     6.371589    89Ap     6.392302  
      39App   19.428900    90Ap    19.429449    91Ap    19.444391  
      92Ap    19.501242    93Ap    19.723924    94Ap    26.726015  
      95Ap    26.881189    96Ap    26.981817    97Ap    56.642613  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72535596953276

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3500554752729386
    Two-Electron Energy =                 228.6246995057402387
    Total Energy =                       -296.7253559695326999


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.200651668163     6.433609793900     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28045  B =      0.00281  C =      0.00279 [cm^-1]
  Rotational constants: A =   8407.68737  B =     84.38526  C =     83.59241 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4989347548E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72987893070643   -2.96730e+02   1.26047e-03 
   @DF-RHF iter   1:  -296.74254445660830   -1.26655e-02   1.68066e-04 
   @DF-RHF iter   2:  -296.74364439840139   -1.09994e-03   5.07462e-05 DIIS
   @DF-RHF iter   3:  -296.74378638273805   -1.41984e-04   9.20719e-06 DIIS
   @DF-RHF iter   4:  -296.74378896714359   -2.58441e-06   2.87997e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74378918515936   -2.18016e-07   1.04655e-09 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74378918515959   -2.27374e-13   1.13434e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465224     2Ap    -5.313407     3Ap    -5.313406  
       1App   -5.313406     4Ap    -2.007305     5Ap    -2.007305  
       2App   -2.007304     6Ap    -2.007303     3App   -2.007303  
       7Ap    -0.608143     4App   -0.126495     8Ap    -0.126493  
       9Ap    -0.126473  

    Virtual:                                                              

      10Ap     0.101573    11Ap     0.143762    12Ap     0.154141  
      13Ap     0.182213     5App    0.182308    14Ap     0.188946  
       6App    0.191807    15Ap     0.205098    16Ap     0.210827  
      17Ap     0.214864    18Ap     0.229591     7App    0.248658  
       8App    0.267459    19Ap     0.267793    20Ap     0.277596  
      21Ap     0.291588    22Ap     0.295205    23Ap     0.309156  
       9App    0.315390    24Ap     0.316557    10App    0.321050  
      25Ap     0.337498    11App    0.344926    26Ap     0.345047  
      27Ap     0.347898    12App    0.358332    28Ap     0.368589  
      13App    0.368969    29Ap     0.374085    30Ap     0.393977  
      31Ap     0.397589    32Ap     0.406322    14App    0.407755  
      33Ap     0.430913    34Ap     0.434804    35Ap     0.436693  
      15App    0.436831    16App    0.438378    36Ap     0.456816  
      17App    0.468186    37Ap     0.483988    38Ap     0.486154  
      18App    0.493037    39Ap     0.505169    40Ap     0.512549  
      19App    0.525307    41Ap     0.527426    20App    0.538958  
      42Ap     0.539949    43Ap     0.546218    21App    0.553062  
      44Ap     0.560102    45Ap     0.568189    22App    0.571875  
      46Ap     0.583286    47Ap     0.586391    48Ap     0.610997  
      49Ap     0.623958    23App    0.625591    50Ap     0.634636  
      51Ap     0.641281    24App    0.665021    52Ap     0.672116  
      53Ap     0.685740    54Ap     0.692379    25App    0.704933  
      55Ap     0.712192    26App    0.714379    27App    0.716635  
      56Ap     0.719910    57Ap     0.722797    28App    0.724894  
      58Ap     0.735717    29App    0.748944    59Ap     0.756607  
      60Ap     0.761620    30App    0.765002    61Ap     0.776333  
      62Ap     0.784660    31App    0.785654    63Ap     0.801346  
      64Ap     0.826071    65Ap     0.847374    32App    0.849428  
      66Ap     0.866501    67Ap     0.880486    68Ap     0.881727  
      33App    0.896232    69Ap     0.908296    34App    0.908612  
      70Ap     0.948595    71Ap     0.952380    35App    0.979972  
      72Ap     0.993283    73Ap     1.009846    74Ap     1.012214  
      75Ap     1.042877    76Ap     1.079173    77Ap     1.084136  
      78Ap     1.108211    36App    1.114663    79Ap     1.175057  
      80Ap     1.215186    81Ap     1.292385    37App    1.312229  
      82Ap     1.336111    38App    1.365595    83Ap     1.372252  
      84Ap     1.385073    39App    1.386726    85Ap     1.386727  
      40App    1.386753    41App    1.387599    86Ap     1.387908  
      87Ap     1.402538    42App    1.406385    88Ap     1.415951  
      89Ap     1.418879    43App    1.439053    90Ap     1.454290  
      44App    1.479679    91Ap     1.480226    92Ap     1.483626  
      45App    1.485360    93Ap     1.500804    46App    1.513911  
      94Ap     1.518878    95Ap     1.559738    96Ap     1.571957  
      47App    1.574785    97Ap     1.584238    48App    1.600597  
      98Ap     1.607102    99Ap     1.633680   100Ap     1.639811  
      49App    1.640267    50App    1.663560   101Ap     1.672916  
     102Ap     1.692630    51App    1.694694    52App    1.698768  
     103Ap     1.699180   104Ap     1.703906   105Ap     1.713003  
      53App    1.732377   106Ap     1.737296   107Ap     1.744098  
     108Ap     1.765533    54App    1.785527   109Ap     1.800231  
     110Ap     1.813893   111Ap     1.838436   112Ap     1.849961  
      55App    1.884566   113Ap     1.887424   114Ap     1.912710  
      56App    1.922245   115Ap     1.935713    57App    2.006586  
     116Ap     2.020951    58App    2.029081   117Ap     2.029098  
      59App    2.036267   118Ap     2.042295   119Ap     2.053612  
     120Ap     2.071277   121Ap     2.122860    60App    2.143040  
     122Ap     2.153637   123Ap     2.209473    61App    2.219511  
     124Ap     2.232648    62App    2.253392   125Ap     2.362957  
     126Ap     2.384014    63App    2.448769   127Ap     2.452600  
      64App    2.463647   128Ap     2.485612   129Ap     2.546035  
     130Ap     2.568721   131Ap     2.591714    65App    2.668000  
     132Ap     2.680845    66App    2.743720   133Ap     2.777989  
     134Ap     2.847748   135Ap     2.930632   136Ap     2.961720  
     137Ap     3.122645   138Ap     3.172895   139Ap     3.179566  
     140Ap     3.297503   141Ap     3.333620   142Ap     3.535831  
     143Ap     3.586654    67App    3.692645   144Ap     3.723851  
      68App    3.748717   145Ap     3.748719    69App    3.748725  
     146Ap     3.748908    70App    3.749042   147Ap     3.750643  
     148Ap     3.762168    71App    3.771185    72App    3.822614  
      73App    3.894238   149Ap     3.896468    74App    3.931628  
      75App    3.941293   150Ap     3.959154    76App    3.969289  
      77App    3.985107   151Ap     4.022487    78App    4.085392  
      79App    4.091205   152Ap     4.097001   153Ap     4.112899  
     154Ap     4.131046   155Ap     4.194281   156Ap     4.235504  
      80App    4.243169   157Ap     4.260480   158Ap     4.286909  
     159Ap     4.309046    81App    4.315487    82App    4.387665  
     160Ap     4.398800    83App    4.425466   161Ap     4.445137  
      84App    4.460079   162Ap     4.469964   163Ap     4.517709  
      85App    4.551956   164Ap     4.553934   165Ap     4.607309  
     166Ap     4.653395    86App    4.654084    87App    4.659152  
     167Ap     4.675386    88App    4.691975   168Ap     4.700189  
      89App    4.725708   169Ap     4.738850    90App    4.759323  
      91App    4.768891   170Ap     4.777169   171Ap     4.798611  
     172Ap     4.810524    92App    4.853460   173Ap     4.854420  
     174Ap     4.864785    93App    4.873832    94App    4.894266  
     175Ap     4.905043    95App    4.910304    96App    4.917855  
     176Ap     4.930454   177Ap     4.937467    97App    4.944329  
     178Ap     4.949425   179Ap     4.957851    98App    4.958952  
      99App    4.985069   180Ap     5.004516   181Ap     5.040656  
     182Ap     5.046886   100App    5.079302   183Ap     5.085529  
     184Ap     5.098530   101App    5.125024   185Ap     5.146977  
     102App    5.186874   186Ap     5.197595   187Ap     5.252844  
     188Ap     5.256805   103App    5.289872   189Ap     5.304216  
     190Ap     5.331749   191Ap     5.373029   192Ap     5.443775  
     193Ap     5.476268   104App    5.499096   194Ap     5.506713  
     195Ap     5.559156   196Ap     5.589364   197Ap     5.627584  
     198Ap     5.693736   199Ap     5.796689   200Ap     5.852295  
     201Ap     5.879292   202Ap     5.921829   203Ap     5.958445  
     105App    5.984715   204Ap     6.090966   106App    6.102285  
     205Ap     6.215196   206Ap     6.229096   107App    6.251640  
     108App    6.331569   207Ap     6.366764   109App    6.400805  
     110App    6.468430   111App    6.502522   208Ap     6.503459  
     112App    6.539907   209Ap     6.578542   113App    6.627375  
     210Ap     6.637239   114App    6.779049   211Ap     6.786490  
     212Ap     6.806141   115App    6.818080   213Ap     6.951203  
     214Ap     6.995069   116App    7.075742   215Ap     7.127606  
     216Ap     7.151222   117App    7.231055   118App    7.324990  
     217Ap     7.338035   119App    7.352225   120App    7.398079  
     121App    7.445591   122App    7.450825   218Ap     7.473102  
     123App    7.544319   124App    7.592183   219Ap     7.618628  
     220Ap     7.701478   125App    7.759827   221Ap     7.861965  
     126App    7.910651   222Ap     7.934704   223Ap     7.972688  
     224Ap     8.070951   225Ap     8.123744   226Ap     8.193569  
     227Ap     8.346993   228Ap     8.397847   229Ap     8.710672  
     230Ap     8.762357   231Ap     8.847395   232Ap     8.887449  
     233Ap     8.953898   234Ap     9.467783   235Ap     9.489197  
     236Ap     9.541584   237Ap     9.597251   238Ap     9.827386  
     239Ap     9.859887   240Ap    11.492240   241Ap    11.692744  
     242Ap    14.969235   243Ap    15.007568   244Ap    15.373399  
     127App   35.495641   245Ap    35.499593   246Ap    35.532662  
     247Ap    43.720375   248Ap    67.392073   249Ap    67.571735  
     250Ap    94.718688   251Ap    94.786932   252Ap    95.255961  
     253Ap   118.944479  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74378918515959

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6284477207234431
    Two-Electron Energy =                 227.8846585355638581
    Total Energy =                       -296.7437891851595850



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -103.9657      Y:   303.9440      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:   108.1253      Y:  -316.1042      Z:     0.0000

  Dipole Moment: [e a0]
     X:     4.1596      Y:   -12.1601      Z:     0.0000     Total:    12.8519

  Dipole Moment: [D]
     X:    10.5726      Y:   -30.9080      Z:     0.0000     Total:    32.6663


*** tstop() called on g1 at Wed Mar 13 13:23:42 2019
Module time:
	user time   =      75.47 seconds =       1.26 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =         25 seconds =       0.42 minutes
Total time:
	user time   =    7872.60 seconds =     131.21 minutes
	system time =      86.45 seconds =       1.44 minutes
	total time  =       2807 seconds =      46.78 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:23:42 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7437891851595850 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2116035550548877 [Eh]
	 Opposite-Spin Energy      =      -0.3800832627801564 [Eh]
	 Correlation Energy        =      -0.5916868178350441 [Eh]
	 Total Energy              =    -297.3354760029946533 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705345183516292 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4560999153361876 [Eh]
	 SCS Correlation Energy    =      -0.5266344336878168 [Eh]
	 SCS Total Energy          =    -297.2704236188474169 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:23:45 2019
Module time:
	user time   =       9.70 seconds =       0.16 minutes
	system time =       0.25 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    7882.30 seconds =     131.37 minutes
	system time =      86.70 seconds =       1.45 minutes
	total time  =       2810 seconds =      46.83 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33547600299465)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:23:45 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -2.200651668163     6.433609793900     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28045  B =      0.00281  C =      0.00279 [cm^-1]
  Rotational constants: A =   8407.68737  B =     84.38526  C =     83.59241 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7796963544E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127079478992   -2.41091e+02   8.20757e-02 
   @DF-RHF iter   1:  -243.22959585396461   -2.13833e+00   1.04185e-02 
   @DF-RHF iter   2:  -243.36106816751570   -1.31472e-01   4.24448e-03 DIIS
   @DF-RHF iter   3:  -243.38496624190475   -2.38981e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38723433132819   -2.26809e-03   2.53964e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38741080840143   -1.76477e-04   8.29862e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38741081024745   -1.84602e-09   4.53472e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791974  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594414  

    Virtual:                                                              

      17Ap    -0.015747     5App    0.006778    18Ap     0.022742  
      19Ap     0.023453    20Ap     0.054110    21Ap     0.071297  
      22Ap     0.088718    23Ap     0.114939     6App    0.116608  
      24Ap     0.120906    25Ap     0.171328    26Ap     0.173403  
       7App    0.173546    27Ap     0.190525    28Ap     0.222626  
      29Ap     0.314536    30Ap     0.324791    31Ap     0.368696  
       8App    0.470427    32Ap     0.496674    33Ap     0.519327  
       9App    0.533818    34Ap     0.545055    35Ap     0.564736  
      36Ap     0.574901    37Ap     0.696933    38Ap     0.701411  
      10App    0.723508    39Ap     0.724625    40Ap     0.742662  
      41Ap     0.775713    42Ap     0.787135    11App    0.817742  
      12App    0.839294    43Ap     0.855295    44Ap     0.884601  
      45Ap     0.905750    13App    0.927059    46Ap     0.935268  
      47Ap     0.945298    48Ap     0.989724    14App    0.990035  
      49Ap     0.990687    15App    0.991739    50Ap     0.991748  
      51Ap     1.091816    16App    1.092907    52Ap     1.093669  
      53Ap     1.110343    54Ap     1.119988    55Ap     1.195003  
      17App    1.219654    18App    1.288362    56Ap     1.296884  
      19App    1.300196    20App    1.378068    21App    1.397811  
      57Ap     1.404416    58Ap     1.434031    59Ap     1.514941  
      22App    1.618360    23App    1.666594    60Ap     1.743781  
      61Ap     1.785384    24App    1.849555    62Ap     1.882325  
      25App    1.891278    63Ap     1.927405    26App    1.939906  
      64Ap     1.951934    65Ap     1.975899    66Ap     2.001032  
      67Ap     2.012887    27App    2.066013    68Ap     2.093332  
      69Ap     2.106238    70Ap     2.164417    71Ap     2.269572  
      72Ap     2.330400    73Ap     2.415822    28App    2.423634  
      74Ap     2.430862    75Ap     2.500442    76Ap     2.561443  
      29App    2.595255    77Ap     2.630437    30App    2.652800  
      31App    2.686290    32App    2.778283    78Ap     2.801481  
      33App    2.927552    34App    2.972886    79Ap     3.067626  
      35App    3.115647    80Ap     3.138228    81Ap     3.164574  
      82Ap     3.182237    83Ap     3.257849    84Ap     3.339074  
      85Ap     3.386062    86Ap     3.419396    87Ap     3.808737  
      88Ap     3.872656    36App    7.741843    89Ap     7.742012  
      90Ap     7.748096    91Ap     9.159211    92Ap    10.173392  
      37App   10.173437    93Ap    10.173622    38App   10.173767  
      94Ap    10.173771    39App   53.956273    95Ap    53.957158  
      96Ap    53.982616    97Ap   128.344796  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741081024745

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388097658106744
    Two-Electron Energy =                 266.1083670712358753
    Total Energy =                       -243.3874108102474452


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -2.200651668163     6.433609793900     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28045  B =      0.00281  C =      0.00279 [cm^-1]
  Rotational constants: A =   8407.68737  B =     84.38526  C =     83.59241 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4989347548E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52213205633072   -2.43522e+02   1.33596e-02 
   @DF-RHF iter   1:  -243.66289588116257   -1.40764e-01   4.22484e-04 
   @DF-RHF iter   2:  -243.66383210358183   -9.36222e-04   7.48626e-05 DIIS
   @DF-RHF iter   3:  -243.66389582605541   -6.37225e-05   2.75892e-05 DIIS
   @DF-RHF iter   4:  -243.66390529728258   -9.47123e-06   7.09563e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66390632048333   -1.02320e-06   1.54977e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66390632048308    2.55795e-13   7.66229e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789514     2Ap   -15.789431     3Ap   -15.787255  
       4Ap   -11.595721     5Ap   -11.440113     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976964    12Ap    -0.938346  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727185  
       3App   -0.622279     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084897    18Ap    -0.056298    19Ap    -0.053471  
      20Ap    -0.032923     5App   -0.031843    21Ap    -0.021786  
      22Ap    -0.012807     6App   -0.012037    23Ap    -0.009282  
      24Ap    -0.001230     7App    0.017238    25Ap     0.026798  
      26Ap     0.040140    27Ap     0.046297     8App    0.046615  
      28Ap     0.059333     9App    0.059924    10App    0.077669  
      29Ap     0.079111    30Ap     0.094430    31Ap     0.099827  
      11App    0.102445    32Ap     0.114185    12App    0.119968  
      33Ap     0.120511    13App    0.127863    34Ap     0.132878  
      35Ap     0.136802    36Ap     0.144866    14App    0.145505  
      15App    0.148634    37Ap     0.152969    38Ap     0.160214  
      39Ap     0.167961    40Ap     0.176214    16App    0.180033  
      41Ap     0.180150    17App    0.191710    42Ap     0.193114  
      43Ap     0.201063    44Ap     0.220955    45Ap     0.227442  
      18App    0.229192    46Ap     0.244172    19App    0.254564  
      47Ap     0.256863    48Ap     0.261552    20App    0.271970  
      49Ap     0.272191    50Ap     0.276801    51Ap     0.302702  
      21App    0.305559    52Ap     0.309739    53Ap     0.321640  
      54Ap     0.331624    22App    0.335382    23App    0.336923  
      55Ap     0.350996    56Ap     0.355913    57Ap     0.367348  
      58Ap     0.375965    24App    0.379811    59Ap     0.383387  
      60Ap     0.397900    25App    0.405921    61Ap     0.408703  
      62Ap     0.417480    63Ap     0.428465    64Ap     0.436923  
      26App    0.440984    65Ap     0.442991    66Ap     0.461471  
      27App    0.474115    67Ap     0.477364    28App    0.511430  
      68Ap     0.514065    69Ap     0.529304    29App    0.541059  
      70Ap     0.555505    30App    0.559906    71Ap     0.576209  
      31App    0.595678    72Ap     0.600974    32App    0.608441  
      73Ap     0.619886    74Ap     0.625860    33App    0.627465  
      75Ap     0.628863    34App    0.636894    76Ap     0.642843  
      77Ap     0.646772    35App    0.650822    78Ap     0.655113  
      79Ap     0.687095    80Ap     0.701406    81Ap     0.719888  
      36App    0.739875    82Ap     0.740755    37App    0.757489  
      83Ap     0.762860    84Ap     0.774894    85Ap     0.781158  
      38App    0.785254    86Ap     0.799767    87Ap     0.820055  
      88Ap     0.858680    89Ap     0.881068    90Ap     0.892185  
      91Ap     0.924356    39App    0.927481    92Ap     0.944761  
      93Ap     0.960139    40App    0.961020    94Ap     0.973894  
      41App    0.980345    95Ap     0.999968    96Ap     1.017038  
      97Ap     1.041061    42App    1.054832    98Ap     1.060416  
      43App    1.065317    44App    1.088854    99Ap     1.101485  
      45App    1.110501   100Ap     1.130282   101Ap     1.141384  
      46App    1.165398   102Ap     1.172442   103Ap     1.199116  
      47App    1.205323   104Ap     1.224764    48App    1.238857  
     105Ap     1.280398    49App    1.286793   106Ap     1.299110  
     107Ap     1.332589    50App    1.366462   108Ap     1.368752  
     109Ap     1.377053   110Ap     1.403042   111Ap     1.444726  
     112Ap     1.460752   113Ap     1.498050    51App    1.510238  
     114Ap     1.512472    52App    1.547944   115Ap     1.567539  
     116Ap     1.598109   117Ap     1.618922   118Ap     1.633114  
      53App    1.639801   119Ap     1.664723    54App    1.677375  
      55App    1.714152   120Ap     1.734907   121Ap     1.842929  
      56App    1.849640    57App    1.872353   122Ap     1.874882  
      58App    1.883417    59App    1.883705   123Ap     1.884292  
     124Ap     1.884946    60App    1.884952   125Ap     1.887075  
      61App    1.893141   126Ap     1.896260   127Ap     1.928214  
     128Ap     1.931285   129Ap     1.944208    62App    1.978264  
     130Ap     1.988254   131Ap     1.992935   132Ap     2.001705  
     133Ap     2.039120   134Ap     2.098678    63App    2.174432  
      64App    2.218790   135Ap     2.218879    65App    2.224065  
     136Ap     2.228552   137Ap     2.239936   138Ap     2.249095  
     139Ap     2.304136   140Ap     2.382868   141Ap     2.406978  
     142Ap     2.446665   143Ap     2.528848    66App    2.547164  
      67App    2.601658   144Ap     2.623121    68App    2.688940  
     145Ap     2.748706   146Ap     2.799983   147Ap     2.828177  
     148Ap     2.877684    69App    2.883755   149Ap     2.899063  
     150Ap     2.925737   151Ap     2.970366    70App    2.991917  
      71App    3.001601   152Ap     3.027131   153Ap     3.044247  
      72App    3.065293   154Ap     3.066187    73App    3.138005  
     155Ap     3.156604    74App    3.157869    75App    3.186058  
     156Ap     3.206396   157Ap     3.238104   158Ap     3.261954  
      76App    3.282462   159Ap     3.283687    77App    3.294326  
      78App    3.299766   160Ap     3.309142    79App    3.325451  
     161Ap     3.332277    80App    3.350981   162Ap     3.360812  
     163Ap     3.415179   164Ap     3.425981   165Ap     3.463363  
      81App    3.486717    82App    3.521720   166Ap     3.544986  
     167Ap     3.565180   168Ap     3.585306    83App    3.589451  
      84App    3.628955   169Ap     3.638119    85App    3.657346  
     170Ap     3.664532   171Ap     3.691596    86App    3.735211  
     172Ap     3.739957   173Ap     3.800268    87App    3.822361  
     174Ap     3.875826    88App    3.901437   175Ap     3.930168  
      89App    3.932446   176Ap     3.947298    90App    4.017830  
     177Ap     4.035196    91App    4.042471   178Ap     4.048031  
     179Ap     4.091076   180Ap     4.103574    92App    4.124409  
     181Ap     4.138283    93App    4.179258   182Ap     4.203866  
      94App    4.206256    95App    4.215356   183Ap     4.220124  
     184Ap     4.236197    96App    4.239756   185Ap     4.272647  
      97App    4.288265   186Ap     4.306837    98App    4.345185  
     187Ap     4.358692    99App    4.387229   188Ap     4.429025  
     189Ap     4.430406   100App    4.453915   190Ap     4.463841  
     191Ap     4.504090   192Ap     4.530361   193Ap     4.560577  
     194Ap     4.577383   195Ap     4.605559   196Ap     4.627917  
     101App    4.670946   197Ap     4.712857   198Ap     4.821955  
     199Ap     4.867133   200Ap     4.917086   201Ap     4.941842  
     202Ap     4.942864   102App    4.964479   103App    4.981567  
     203Ap     4.990383   104App    5.014003   204Ap     5.026811  
     105App    5.039687   106App    5.075029   205Ap     5.108398  
     107App    5.142733   108App    5.201928   206Ap     5.241585  
     109App    5.270814   207Ap     5.272088   208Ap     5.336410  
     209Ap     5.384155   110App    5.393476   111App    5.398880  
     210Ap     5.456039   211Ap     5.495420   112App    5.515867  
     212Ap     5.554729   213Ap     5.566181   113App    5.571120  
     114App    5.610228   214Ap     5.632784   215Ap     5.671792  
     115App    5.744019   216Ap     5.773141   116App    5.795109  
     217Ap     5.818897   117App    5.850886   118App    5.866672  
     218Ap     5.883903   219Ap     5.939694   220Ap     5.988493  
     119App    6.012876   221Ap     6.032541   120App    6.085113  
     222Ap     6.105848   223Ap     6.149843   224Ap     6.168567  
     225Ap     6.315916   226Ap     6.440849   227Ap     6.598545  
     228Ap     6.734169   229Ap     6.813399   230Ap     6.968693  
     231Ap     7.048562   232Ap     7.124569   233Ap     7.163942  
     234Ap     7.318477   121App   10.046957   235Ap    10.051949  
     236Ap    10.089491   122App   10.107309   123App   10.107411  
     237Ap    10.107460   238Ap    10.107626   124App   10.107629  
     239Ap    10.108270   240Ap    10.118182   125App   12.585043  
     241Ap    12.585433   126App   12.591482   242Ap    12.596860  
     243Ap    12.613644   244Ap    16.909460   245Ap    24.412397  
     246Ap    24.734167   247Ap    34.009248   248Ap    34.077850  
     249Ap    34.524239   127App   84.038426   250Ap    84.043080  
     251Ap    84.082046   252Ap    88.084635   253Ap   288.896724  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390632048308

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988510434700402
    Two-Electron Energy =                 266.3919128386596071
    Total Energy =                       -243.6639063204830791



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4305      Z:     0.0000     Total:     1.4307


*** tstop() called on g1 at Wed Mar 13 13:24:16 2019
Module time:
	user time   =      83.20 seconds =       1.39 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =    7965.51 seconds =     132.76 minutes
	system time =      87.47 seconds =       1.46 minutes
	total time  =       2841 seconds =      47.35 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:24:16 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639063204830791 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392709014862005 [Eh]
	 Opposite-Spin Energy      =      -0.8066975141241588 [Eh]
	 Correlation Energy        =      -1.0459684156103592 [Eh]
	 Total Energy              =    -244.7098747360934397 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797569671620668 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680370169489905 [Eh]
	 SCS Correlation Energy    =      -1.0477939841110573 [Eh]
	 SCS Total Energy          =    -244.7117003045941317 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:24:20 2019
Module time:
	user time   =      10.72 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7976.23 seconds =     132.94 minutes
	system time =      87.81 seconds =       1.46 minutes
	total time  =       2845 seconds =      47.42 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70987473609344)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:24:20 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.200651668163     6.433609793900     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28045  B =      0.00281  C =      0.00279 [cm^-1]
  Rotational constants: A =   8407.68737  B =     84.38526  C =     83.59241 [MHz]
  Nuclear repulsion =  274.146442639923293

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7796963544E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41568560086768   -2.88416e+02   2.46650e-01 
   @DF-RHF iter   1:  -420.43696314276008   -1.32021e+02   2.44436e-01 
   @DF-RHF iter   2:  -411.70339177566581    8.73357e+00   2.03412e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -498.31351396107470   -8.66101e+01   1.30705e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -447.02353807031210    5.12900e+01   9.34848e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   5:  -393.29147938611385    5.37321e+01   1.44620e-01 DIIS
   @DF-RHF iter   6:  -515.76694987127712   -1.22475e+02   8.08928e-02 DIIS
   @DF-RHF iter   7:  -521.77351220590788   -6.00656e+00   5.45062e-02 DIIS
   @DF-RHF iter   8:  -538.61209540673326   -1.68386e+01   2.38732e-02 DIIS
   @DF-RHF iter   9:  -539.15652743868498   -5.44432e-01   1.28476e-02 DIIS
   @DF-RHF iter  10:  -540.11978998206075   -9.63263e-01   7.22800e-03 DIIS
   @DF-RHF iter  11:  -540.18934730377873   -6.95573e-02   2.71124e-03 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.20141465692222   -1.20674e-02   3.29833e-05 SOSCF, nmicro = 10
   @DF-RHF iter  13:  -540.20141827240707   -3.61548e-06   2.24556e-08 SOSCF, nmicro = 9
   @DF-RHF iter  14:  -540.20141827240889   -1.81899e-12   2.18415e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.714256     2Ap   -15.706264     3Ap   -15.699240  
       4Ap   -11.515659     5Ap   -11.380020     6Ap    -7.524425  
       7Ap    -5.373248     8Ap    -5.372583     1App   -5.372535  
       9Ap    -2.066775    10Ap    -2.066558     2App   -2.066508  
       3App   -2.065824    11Ap    -2.065823    12Ap    -1.440803  
      13Ap    -1.307781    14Ap    -1.286265    15Ap    -1.061902  
      16Ap    -0.954648    17Ap    -0.894794    18Ap    -0.852380  
      19Ap    -0.779173    20Ap    -0.771858     4App   -0.749823  
      21Ap    -0.725350    22Ap    -0.671248     5App   -0.669676  
      23Ap    -0.660050     6App   -0.533827     7App   -0.515455  
      24Ap    -0.194378    25Ap    -0.191771     8App   -0.191505  

    Virtual:                                                              

      26Ap     0.069351     9App    0.090752    27Ap     0.097141  
      28Ap     0.121284    29Ap     0.144408    30Ap     0.168959  
      10App    0.182827    31Ap     0.184198    32Ap     0.205898  
      33Ap     0.258361    34Ap     0.305176    35Ap     0.397775  
      36Ap     0.409370    37Ap     0.451848    11App    0.540046  
      38Ap     0.574984    39Ap     0.579176    40Ap     0.599450  
      12App    0.614901    41Ap     0.628002    42Ap     0.650018  
      43Ap     0.670221    44Ap     0.731144    45Ap     0.735789  
      13App    0.736698    46Ap     0.769093    47Ap     0.772296  
      14App    0.790832    48Ap     0.798451    49Ap     0.801812  
      15App    0.802181    50Ap     0.803776    16App    0.803778  
      51Ap     0.808992    52Ap     0.812158    53Ap     0.861470  
      54Ap     0.884367    17App    0.905962    18App    0.926654  
      55Ap     0.962808    56Ap     0.971468    19App    1.005760  
      57Ap     1.017711    58Ap     1.031738    59Ap     1.182118  
      60Ap     1.204400    61Ap     1.278299    20App    1.290463  
      21App    1.376946    62Ap     1.380869    22App    1.394898  
      23App    1.464755    24App    1.483207    63Ap     1.485439  
      64Ap     1.520440    65Ap     1.587190    25App    1.684206  
      26App    1.740030    66Ap     1.830884    67Ap     1.876779  
      27App    1.926011    68Ap     1.955008    28App    1.971854  
      69Ap     2.010966    29App    2.031308    70Ap     2.032665  
      71Ap     2.054203    72Ap     2.087930    73Ap     2.096118  
      30App    2.138693    74Ap     2.171225    75Ap     2.191647  
      76Ap     2.242988    77Ap     2.353076    78Ap     2.403245  
      31App    2.493182    79Ap     2.511010    80Ap     2.517100  
      81Ap     2.578318    82Ap     2.640643    32App    2.680116  
      83Ap     2.714775    33App    2.742628    34App    2.774573  
      35App    2.856183    84Ap     2.871862    36App    3.008608  
      37App    3.058791    85Ap     3.140594    38App    3.186873  
      86Ap     3.210650    87Ap     3.247110    88Ap     3.272043  
      89Ap     3.343687    90Ap     3.431929    91Ap     3.475034  
      92Ap     3.500861    93Ap     3.894355    94Ap     3.960258  
      39App   19.338814    95Ap    19.339291    96Ap    19.353692  
      97Ap    56.552186  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.20141827240889

   => Energetics <=

    Nuclear Repulsion Energy =            274.1464426399232934
    One-Electron Energy =               -1391.8109120249494026
    Two-Electron Energy =                 577.4630511126173360
    Total Energy =                       -540.2014182724088869


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.200651668163     6.433609793900     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.28045  B =      0.00281  C =      0.00279 [cm^-1]
  Rotational constants: A =   8407.68737  B =     84.38526  C =     83.59241 [MHz]
  Nuclear repulsion =  274.146442639923293

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.4989347548E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.34058582354180   -5.40341e+02   1.34201e-02 
   @DF-RHF iter   1:  -540.49491916565512   -1.54333e-01   4.57739e-04 
   @DF-RHF iter   2:  -540.49691425797619   -1.99509e-03   9.34421e-05 DIIS
   @DF-RHF iter   3:  -540.49709281863909   -1.78561e-04   3.66478e-05 DIIS
   @DF-RHF iter   4:  -540.49711471292858   -2.18943e-05   1.02693e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.49711782704401   -3.11412e-06   1.21108e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.49711782704890   -4.88853e-12   8.14808e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.709497     2Ap   -15.700076     3Ap   -15.692666  
       4Ap   -11.508453     5Ap   -11.370557     6Ap    -7.556082  
       7Ap    -5.404639     8Ap    -5.404082     1App   -5.404036  
       9Ap    -2.098581    10Ap    -2.098388     2App   -2.098337  
       3App   -2.097715    11Ap    -2.097714    12Ap    -1.448624  
      13Ap    -1.316631    14Ap    -1.295709    15Ap    -1.066980  
      16Ap    -0.956946    17Ap    -0.889934    18Ap    -0.847981  
      19Ap    -0.774273    20Ap    -0.767324     4App   -0.746337  
      21Ap    -0.719401    22Ap    -0.698393     5App   -0.666212  
      23Ap    -0.657152     6App   -0.530697     7App   -0.511711  
      24Ap    -0.217940    25Ap    -0.215981     8App   -0.215775  

    Virtual:                                                              

      26Ap    -0.002883    27Ap     0.020409    28Ap     0.037664  
      29Ap     0.063407    30Ap     0.067396     9App    0.068306  
      10App    0.084018    31Ap     0.087111    11App    0.106903  
      32Ap     0.107720    12App    0.119010    33Ap     0.127853  
      34Ap     0.130303    35Ap     0.133231    36Ap     0.141770  
      13App    0.150274    37Ap     0.160945    14App    0.172068  
      38Ap     0.178896    39Ap     0.191646    15App    0.192732  
      40Ap     0.195051    41Ap     0.208989    42Ap     0.226219  
      16App    0.226312    43Ap     0.239486    44Ap     0.244722  
      17App    0.247486    45Ap     0.250005    18App    0.256726  
      46Ap     0.261915    19App    0.266515    47Ap     0.268242  
      48Ap     0.276449    49Ap     0.281813    20App    0.286533  
      50Ap     0.303132    51Ap     0.307177    21App    0.314827  
      52Ap     0.315271    22App    0.323295    53Ap     0.331546  
      54Ap     0.343203    55Ap     0.350400    23App    0.353005  
      56Ap     0.353985    24App    0.377524    57Ap     0.384344  
      58Ap     0.392432    59Ap     0.395529    60Ap     0.401113  
      25App    0.407530    26App    0.418097    61Ap     0.422023  
      62Ap     0.428116    63Ap     0.442909    64Ap     0.447452  
      27App    0.449604    65Ap     0.460931    28App    0.467860  
      66Ap     0.474446    67Ap     0.482061    68Ap     0.490313  
      29App    0.494867    69Ap     0.496872    70Ap     0.517529  
      30App    0.519696    71Ap     0.520342    72Ap     0.532892  
      73Ap     0.538243    74Ap     0.558991    31App    0.561661  
      75Ap     0.594372    32App    0.599338    76Ap     0.599774  
      77Ap     0.614921    33App    0.624933    34App    0.628703  
      78Ap     0.631733    79Ap     0.634491    35App    0.636035  
      80Ap     0.647502    36App    0.659371    81Ap     0.660493  
      82Ap     0.672665    37App    0.694066    83Ap     0.697913  
      84Ap     0.718899    38App    0.727284    85Ap     0.763264  
      86Ap     0.783683    87Ap     0.796789    39App    0.813004  
      88Ap     0.815356    89Ap     0.840963    40App    0.845241  
      90Ap     0.852489    91Ap     0.862583    41App    0.862865  
      92Ap     0.867339    93Ap     0.890322    94Ap     0.921302  
      95Ap     0.950291    96Ap     0.968127    97Ap     0.981758  
      42App    1.006176    98Ap     1.011708    99Ap     1.030344  
      43App    1.043282   100Ap     1.046190   101Ap     1.057029  
      44App    1.066825   102Ap     1.089777   103Ap     1.108070  
     104Ap     1.129748    45App    1.137331   105Ap     1.147138  
      46App    1.150518    47App    1.164990    48App    1.186818  
     106Ap     1.211704   107Ap     1.217738   108Ap     1.252680  
      49App    1.252990   109Ap     1.281330    50App    1.291104  
      51App    1.296080   110Ap     1.296945   111Ap     1.297451  
      52App    1.297456    53App    1.297914   112Ap     1.299258  
     113Ap     1.301998    54App    1.320103   114Ap     1.334434  
     115Ap     1.360750    55App    1.362907   116Ap     1.382100  
     117Ap     1.414422    56App    1.445779   118Ap     1.449594  
     119Ap     1.467541   120Ap     1.481448   121Ap     1.531562  
     122Ap     1.557132   123Ap     1.587401   124Ap     1.594401  
      57App    1.596008    58App    1.612318   125Ap     1.614689  
      59App    1.633982   126Ap     1.652894   127Ap     1.663921  
     128Ap     1.689109   129Ap     1.700319   130Ap     1.710437  
      60App    1.714597   131Ap     1.743016    61App    1.762349  
      62App    1.790894   132Ap     1.807191   133Ap     1.928804  
      63App    1.936506    64App    1.939317   134Ap     1.940454  
      65App    1.947108   135Ap     1.953640   136Ap     1.974973  
      66App    1.975332   137Ap     2.008734   138Ap     2.024476  
      67App    2.061654   139Ap     2.069735   140Ap     2.076206  
     141Ap     2.089928   142Ap     2.122969   143Ap     2.190563  
      68App    2.248787   144Ap     2.324561   145Ap     2.390135  
     146Ap     2.467249   147Ap     2.494792   148Ap     2.532446  
     149Ap     2.608512    69App    2.639101    70App    2.690719  
     150Ap     2.699812    71App    2.767225   151Ap     2.843384  
     152Ap     2.881535   153Ap     2.919814    72App    2.955739  
     154Ap     2.962530   155Ap     2.984336   156Ap     2.996941  
     157Ap     3.049644    73App    3.062435    74App    3.085972  
     158Ap     3.111134   159Ap     3.127557    75App    3.149325  
     160Ap     3.153851    76App    3.211664    77App    3.233255  
     161Ap     3.241930    78App    3.269515   162Ap     3.285537  
     163Ap     3.324500   164Ap     3.344431    79App    3.364616  
     165Ap     3.368265    80App    3.380826    81App    3.388841  
     166Ap     3.403730   167Ap     3.413432    82App    3.415218  
      83App    3.439111   168Ap     3.444163   169Ap     3.495716  
     170Ap     3.507637   171Ap     3.545291    84App    3.556046  
      85App    3.610039   172Ap     3.636714   173Ap     3.650554  
      86App    3.657818    87App    3.658060   174Ap     3.658177  
     175Ap     3.658692    88App    3.658702   176Ap     3.659669  
     177Ap     3.669913   178Ap     3.672906    89App    3.676343  
      90App    3.707798   179Ap     3.721090    91App    3.730219  
     180Ap     3.745583   181Ap     3.773711    92App    3.811961  
     182Ap     3.821917   183Ap     3.881474    93App    3.906947  
     184Ap     3.951515    94App    3.991642   185Ap     4.011197  
      95App    4.022867   186Ap     4.027299    96App    4.097461  
     187Ap     4.121998   188Ap     4.131011    97App    4.134680  
     189Ap     4.175237    98App    4.206645   190Ap     4.228683  
      99App    4.255174   191Ap     4.288362   100App    4.295988  
     192Ap     4.297142   101App    4.306225   193Ap     4.314885  
     102App    4.333804   194Ap     4.366528   103App    4.369127  
     195Ap     4.398632   104App    4.427294   196Ap     4.447036  
     105App    4.466394   197Ap     4.510611   198Ap     4.514062  
     106App    4.525489   199Ap     4.542488   200Ap     4.591063  
     201Ap     4.617127   202Ap     4.643553   203Ap     4.659007  
     204Ap     4.687743   205Ap     4.705970   107App    4.742735  
     206Ap     4.802164   207Ap     4.845891   208Ap     4.902588  
     209Ap     4.949733   210Ap     4.994096   211Ap     5.027254  
     212Ap     5.034654   108App    5.055675   109App    5.070717  
     213Ap     5.075526   110App    5.096471   214Ap     5.113238  
     111App    5.121299   112App    5.167419   215Ap     5.194614  
     113App    5.226084   114App    5.279741   216Ap     5.324396  
     115App    5.345350   217Ap     5.356895   218Ap     5.423256  
     219Ap     5.461493   116App    5.478577   117App    5.482667  
     220Ap     5.534365   221Ap     5.577050   118App    5.597828  
     222Ap     5.635359   119App    5.641290   223Ap     5.652532  
     120App    5.690411   224Ap     5.708768   225Ap     5.753281  
     121App    5.833089   226Ap     5.856235   122App    5.883621  
     227Ap     5.903679   123App    5.926208   124App    5.953275  
     228Ap     5.962484   229Ap     6.030718   230Ap     6.072709  
     125App    6.103020   231Ap     6.119603   126App    6.171618  
     232Ap     6.187716   233Ap     6.233256   234Ap     6.260159  
     235Ap     6.404017   236Ap     6.524243   237Ap     6.685645  
     238Ap     6.822385   239Ap     6.903695   240Ap     7.059065  
     241Ap     7.139485   242Ap     7.213866   243Ap     7.255414  
     244Ap     7.407310   245Ap    24.499140   246Ap    24.804300  
     247Ap    34.099347   248Ap    34.163782   249Ap    34.611875  
     127App   35.404935   250Ap    35.408874   251Ap    35.441797  
     252Ap    43.629536   253Ap   118.853608  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.49711782704890

   => Energetics <=

    Nuclear Repulsion Energy =            274.1464426399232934
    One-Electron Energy =               -1391.7174752201358388
    Two-Electron Energy =                 577.0739147531635354
    Total Energy =                       -540.4971178270488963



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -103.9657      Y:   303.9440      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:   107.8374      Y:  -314.6782      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.8717      Y:   -10.7341      Z:     0.0000     Total:    11.4110

  Dipole Moment: [D]
     X:     9.8408      Y:   -27.2835      Z:     0.0000     Total:    29.0039


*** tstop() called on g1 at Wed Mar 13 13:24:50 2019
Module time:
	user time   =      93.28 seconds =       1.55 minutes
	system time =       1.05 seconds =       0.02 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    8069.52 seconds =     134.49 minutes
	system time =      88.86 seconds =       1.48 minutes
	total time  =       2875 seconds =      47.92 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:24:50 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4971178270488963 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4512870672278641 [Eh]
	 Opposite-Spin Energy      =      -1.1872720570211066 [Eh]
	 Correlation Energy        =      -1.6385591242489708 [Eh]
	 Total Energy              =    -542.1356769512979099 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1504290224092880 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4247264684253278 [Eh]
	 SCS Correlation Energy    =      -1.5751554908346157 [Eh]
	 SCS Total Energy          =    -542.0722733178835142 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:24:55 2019
Module time:
	user time   =      13.58 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    8083.10 seconds =     134.72 minutes
	system time =      89.29 seconds =       1.49 minutes
	total time  =       2880 seconds =      48.00 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.13567695129791)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045350739088        0.000000000000        0.000000000000
        2     -542.135676951298      -56.680556260658      -56.680556260658

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.5   -56.680556
Molecule: Setting geometry variable R to 4.600000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:24:55 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.251986305233     6.519427944875     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27984  B =      0.00274  C =      0.00271 [cm^-1]
  Rotational constants: A =   8389.35263  B =     82.05681  C =     81.30519 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797371766E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.97007316968098   -3.09701e+01   2.39480e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -157.03653760769794   -1.26066e+02   2.70792e-01 
   @DF-RHF iter   2:  -290.16992430304242   -1.33133e+02   1.56593e-01 DIIS
   @DF-RHF iter   3:  -295.14294499692568   -4.97302e+00   3.33422e-02 DIIS
   @DF-RHF iter   4:  -296.67741046789007   -1.53447e+00   8.11197e-03 DIIS
   @DF-RHF iter   5:  -296.72250393772919   -4.50935e-02   1.61082e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72526586715850   -2.76193e-03   1.60470e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72526653605109   -6.68893e-07   8.30619e-09 SOSCF, nmicro = 7
   @DF-RHF iter   8:  -296.72526653605149   -3.97904e-13   7.67330e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.433776     2Ap    -5.282215     3Ap    -5.282122  
       1App   -5.282117     4Ap    -1.975727     5Ap    -1.975697  
       2App   -1.975692     3App   -1.975594     6Ap    -1.975594  
       7Ap    -0.581129     4App   -0.102739     8Ap    -0.102734  
       9Ap    -0.102557  

    Virtual:                                                              

      10Ap     0.151379    11Ap     0.213026    12Ap     0.227994  
      13Ap     0.296477     5App    0.298000    14Ap     0.303366  
      15Ap     0.350955    16Ap     0.393979    17Ap     0.424741  
      18Ap     0.455122     6App    0.464210    19Ap     0.537713  
      20Ap     0.562014     7App    0.579959    21Ap     0.603536  
      22Ap     0.657810    23Ap     0.676498     8App    0.693736  
      24Ap     0.716516     9App    0.761200    25Ap     0.771114  
      26Ap     0.810661    27Ap     0.824118    10App    0.824646  
      28Ap     0.850397    29Ap     0.857391    11App    0.892562  
      30Ap     0.892563    12App    0.892592    31Ap     0.892619  
      32Ap     0.893802    13App    0.919315    33Ap     0.969838  
      34Ap     1.000662    35Ap     1.054382    36Ap     1.151717  
      37Ap     1.170002    38Ap     1.296343    39Ap     1.338403  
      14App    1.582816    40Ap     1.650485    41Ap     1.732091  
      42Ap     1.760207    43Ap     1.806055    44Ap     1.814787  
      45Ap     1.846046    46Ap     1.915287    15App    2.000487  
      47Ap     2.005684    16App    2.123128    48Ap     2.123898  
      17App    2.133458    49Ap     2.146917    18App    2.208581  
      19App    2.241031    50Ap     2.247971    20App    2.268221  
      51Ap     2.281609    52Ap     2.332981    21App    2.358395  
      53Ap     2.399627    54Ap     2.416416    55Ap     2.435452  
      22App    2.457658    56Ap     2.487250    23App    2.519476  
      57Ap     2.639948    58Ap     2.699679    59Ap     2.720073  
      24App    2.755078    60Ap     2.780341    61Ap     2.899608  
      25App    2.908090    26App    2.924411    62Ap     3.000652  
      63Ap     3.023515    64Ap     3.112298    27App    3.175024  
      65Ap     3.192771    66Ap     3.228305    67Ap     3.278821  
      68Ap     3.312013    69Ap     3.412331    70Ap     3.492005  
      28App    3.502751    71Ap     3.560428    72Ap     3.638644  
      73Ap     3.937762    29App    3.987076    30App    4.009445  
      31App    4.057490    32App    4.103040    33App    4.150868  
      34App    4.173250    35App    4.275990    74Ap     4.313739  
      75Ap     4.340183    36App    4.413357    76Ap     4.432585  
      37App    4.436148    77Ap     4.493821    78Ap     4.661627  
      79Ap     4.821875    80Ap     4.924217    81Ap     5.047155  
      82Ap     5.090308    38App    5.228961    83Ap     5.256216  
      84Ap     5.467564    85Ap     5.876178    86Ap     6.252154  
      87Ap     6.265727    88Ap     6.369861    89Ap     6.390953  
      39App   19.429114    90Ap    19.429502    91Ap    19.440966  
      92Ap    19.499821    93Ap    19.723205    94Ap    26.724868  
      95Ap    26.879730    96Ap    26.980144    97Ap    56.642035  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72526653605149

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3551492388711495
    Two-Electron Energy =                 228.6298827028196570
    Total Energy =                       -296.7252665360514925


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.251986305233     6.519427944875     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27984  B =      0.00274  C =      0.00271 [cm^-1]
  Rotational constants: A =   8389.35263  B =     82.05681  C =     81.30519 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5018949994E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72978572782313   -2.96730e+02   1.26307e-03 
   @DF-RHF iter   1:  -296.74255086125117   -1.27651e-02   1.68928e-04 
   @DF-RHF iter   2:  -296.74366151891167   -1.11066e-03   5.10381e-05 DIIS
   @DF-RHF iter   3:  -296.74380477580172   -1.43257e-04   9.22244e-06 DIIS
   @DF-RHF iter   4:  -296.74380733332828   -2.55753e-06   2.83184e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74380754043204   -2.07104e-07   1.00420e-09 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74380754043199    5.68434e-14   9.25969e-15 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465282     2Ap    -5.313465     3Ap    -5.313464  
       1App   -5.313464     4Ap    -2.007363     5Ap    -2.007363  
       2App   -2.007362     6Ap    -2.007361     3App   -2.007361  
       7Ap    -0.608186     4App   -0.126533     8Ap    -0.126531  
       9Ap    -0.126513  

    Virtual:                                                              

      10Ap     0.100928    11Ap     0.142763    12Ap     0.153358  
      13Ap     0.181857     5App    0.182179    14Ap     0.188618  
       6App    0.191127    15Ap     0.204178    16Ap     0.209998  
      17Ap     0.214007    18Ap     0.228656     7App    0.247807  
      19Ap     0.266373     8App    0.266386    20Ap     0.276506  
      21Ap     0.290734    22Ap     0.294152    23Ap     0.307659  
       9App    0.314517    24Ap     0.315444    10App    0.320233  
      25Ap     0.336535    26Ap     0.344520    11App    0.344750  
      27Ap     0.346935    12App    0.356738    28Ap     0.366470  
      13App    0.367865    29Ap     0.372567    30Ap     0.392095  
      31Ap     0.396151    32Ap     0.404693    14App    0.406722  
      33Ap     0.429492    34Ap     0.433474    15App    0.435415  
      35Ap     0.435517    16App    0.435888    36Ap     0.455708  
      17App    0.467468    37Ap     0.482326    38Ap     0.484759  
      18App    0.492052    39Ap     0.502988    40Ap     0.511561  
      19App    0.524596    41Ap     0.526282    42Ap     0.538790  
      20App    0.538906    43Ap     0.544364    21App    0.551912  
      44Ap     0.558455    45Ap     0.566987    22App    0.568476  
      46Ap     0.580224    47Ap     0.584512    48Ap     0.608540  
      49Ap     0.621042    23App    0.624875    50Ap     0.633709  
      51Ap     0.640828    24App    0.663697    52Ap     0.670724  
      53Ap     0.684702    54Ap     0.688031    25App    0.703491  
      55Ap     0.712047    26App    0.713002    27App    0.716261  
      56Ap     0.719687    57Ap     0.722987    28App    0.723811  
      58Ap     0.735349    29App    0.747689    59Ap     0.753875  
      60Ap     0.759782    30App    0.763553    61Ap     0.775005  
      62Ap     0.782771    31App    0.784103    63Ap     0.800008  
      64Ap     0.824203    65Ap     0.845633    32App    0.848066  
      66Ap     0.865226    67Ap     0.878244    68Ap     0.879732  
      33App    0.894860    69Ap     0.905463    34App    0.907308  
      70Ap     0.949071    71Ap     0.951575    35App    0.978168  
      72Ap     0.989856    73Ap     1.004631    74Ap     1.010901  
      75Ap     1.040828    76Ap     1.077208    77Ap     1.082795  
      78Ap     1.106919    36App    1.113901    79Ap     1.173097  
      80Ap     1.214030    81Ap     1.291328    37App    1.311146  
      82Ap     1.335001    38App    1.364670    83Ap     1.371851  
      84Ap     1.384865    39App    1.386677    85Ap     1.386678  
      40App    1.386696    41App    1.387280    86Ap     1.387412  
      87Ap     1.399133    42App    1.405435    88Ap     1.414829  
      89Ap     1.416272    43App    1.438220    90Ap     1.452549  
      91Ap     1.476391    44App    1.478527    92Ap     1.481499  
      45App    1.484146    93Ap     1.499272    46App    1.512775  
      94Ap     1.516711    95Ap     1.558587    96Ap     1.570452  
      47App    1.573320    97Ap     1.582967    48App    1.599476  
      98Ap     1.605944    99Ap     1.632285   100Ap     1.638076  
      49App    1.639118    50App    1.662281   101Ap     1.671452  
     102Ap     1.691471    51App    1.693591   103Ap     1.697484  
      52App    1.698136   104Ap     1.702470   105Ap     1.711818  
      53App    1.731385   106Ap     1.733005   107Ap     1.742483  
     108Ap     1.763643    54App    1.784187   109Ap     1.799668  
     110Ap     1.812893   111Ap     1.837064   112Ap     1.848807  
      55App    1.883342   113Ap     1.886009   114Ap     1.910446  
      56App    1.920901   115Ap     1.934173    57App    2.005142  
     116Ap     2.020298    58App    2.028817   117Ap     2.028893  
      59App    2.036049   118Ap     2.041929   119Ap     2.052369  
     120Ap     2.067164   121Ap     2.122039    60App    2.141886  
     122Ap     2.151797   123Ap     2.207788    61App    2.217784  
     124Ap     2.231569    62App    2.251967   125Ap     2.361530  
     126Ap     2.382616    63App    2.447624   127Ap     2.451020  
      64App    2.462051   128Ap     2.484369   129Ap     2.544744  
     130Ap     2.567288   131Ap     2.590364    65App    2.666737  
     132Ap     2.679480    66App    2.742701   133Ap     2.776514  
     134Ap     2.846537   135Ap     2.929368   136Ap     2.960094  
     137Ap     3.121254   138Ap     3.171096   139Ap     3.178294  
     140Ap     3.296105   141Ap     3.331502   142Ap     3.533918  
     143Ap     3.585018    67App    3.691988   144Ap     3.722707  
      68App    3.748661   145Ap     3.748662    69App    3.748666  
     146Ap     3.748790    70App    3.748882   147Ap     3.750048  
     148Ap     3.759145    71App    3.770463    72App    3.821659  
      73App    3.892795   149Ap     3.895767    74App    3.930398  
      75App    3.939914   150Ap     3.958432    76App    3.967424  
      77App    3.984140   151Ap     4.021207    78App    4.084503  
      79App    4.090565   152Ap     4.095461   153Ap     4.112005  
     154Ap     4.129708   155Ap     4.192823   156Ap     4.233390  
      80App    4.242372   157Ap     4.259522   158Ap     4.286105  
     159Ap     4.308149    81App    4.314250    82App    4.386567  
     160Ap     4.396940    83App    4.424603   161Ap     4.443806  
      84App    4.458973   162Ap     4.469010   163Ap     4.516457  
      85App    4.550775   164Ap     4.552641   165Ap     4.606192  
     166Ap     4.651667    86App    4.653228    87App    4.657967  
     167Ap     4.673946    88App    4.690685   168Ap     4.699024  
      89App    4.724568   169Ap     4.737327    90App    4.758207  
      91App    4.767366   170Ap     4.776020   171Ap     4.797587  
     172Ap     4.809281    92App    4.852358   173Ap     4.853080  
     174Ap     4.863255    93App    4.872485    94App    4.893241  
     175Ap     4.903743    95App    4.908756    96App    4.916601  
     176Ap     4.930019   177Ap     4.934676    97App    4.943095  
     178Ap     4.947954   179Ap     4.956350    98App    4.957096  
      99App    4.984017   180Ap     5.003202   181Ap     5.038988  
     182Ap     5.045282   100App    5.078463   183Ap     5.083736  
     184Ap     5.096830   101App    5.123393   185Ap     5.146175  
     102App    5.185729   186Ap     5.195212   187Ap     5.251625  
     188Ap     5.255187   103App    5.288982   189Ap     5.302779  
     190Ap     5.330630   191Ap     5.371913   192Ap     5.442723  
     193Ap     5.474955   104App    5.498376   194Ap     5.505509  
     195Ap     5.557816   196Ap     5.587724   197Ap     5.626087  
     198Ap     5.692549   199Ap     5.795578   200Ap     5.850977  
     201Ap     5.877841   202Ap     5.920477   203Ap     5.956963  
     105App    5.983993   204Ap     6.088938   106App    6.101456  
     205Ap     6.214297   206Ap     6.227830   107App    6.250555  
     108App    6.330396   207Ap     6.365650   109App    6.399279  
     110App    6.467055   111App    6.501294   208Ap     6.501931  
     112App    6.538620   209Ap     6.577063   113App    6.625634  
     210Ap     6.636128   114App    6.777625   211Ap     6.784994  
     212Ap     6.805304   115App    6.816770   213Ap     6.950185  
     214Ap     6.993799   116App    7.074856   215Ap     7.126774  
     216Ap     7.150063   117App    7.229492   118App    7.323597  
     217Ap     7.336380   119App    7.351172   120App    7.396956  
     121App    7.444044   122App    7.449259   218Ap     7.472034  
     123App    7.542889   124App    7.590724   219Ap     7.617208  
     220Ap     7.699999   125App    7.758880   221Ap     7.860587  
     126App    7.909985   222Ap     7.933589   223Ap     7.971768  
     224Ap     8.069607   225Ap     8.122458   226Ap     8.192021  
     227Ap     8.345902   228Ap     8.396343   229Ap     8.708893  
     230Ap     8.760401   231Ap     8.845595   232Ap     8.885852  
     233Ap     8.952054   234Ap     9.466152   235Ap     9.487648  
     236Ap     9.539856   237Ap     9.596111   238Ap     9.825822  
     239Ap     9.858558   240Ap    11.491546   241Ap    11.691417  
     242Ap    14.967843   243Ap    15.005809   244Ap    15.371587  
     127App   35.495351   245Ap    35.499012   246Ap    35.530731  
     247Ap    43.718545   248Ap    67.390699   249Ap    67.570986  
     250Ap    94.716866   251Ap    94.785007   252Ap    95.253614  
     253Ap   118.943967  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74380754043199

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6271198232616371
    Two-Electron Energy =                 227.8833122828296496
    Total Energy =                       -296.7438075404319875



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -106.3909      Y:   307.9983      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:   110.6475      Y:  -320.3207      Z:     0.0000

  Dipole Moment: [e a0]
     X:     4.2566      Y:   -12.3223      Z:     0.0000     Total:    13.0368

  Dipole Moment: [D]
     X:    10.8192      Y:   -31.3203      Z:     0.0000     Total:    33.1363


*** tstop() called on g1 at Wed Mar 13 13:25:19 2019
Module time:
	user time   =      75.10 seconds =       1.25 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         24 seconds =       0.40 minutes
Total time:
	user time   =    8158.59 seconds =     135.98 minutes
	system time =      89.82 seconds =       1.50 minutes
	total time  =       2904 seconds =      48.40 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:25:19 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7438075404319875 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2115904684430386 [Eh]
	 Opposite-Spin Energy      =      -0.3800484239901738 [Eh]
	 Correlation Energy        =      -0.5916388924332123 [Eh]
	 Total Energy              =    -297.3354464328651829 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705301561476795 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4560581087882085 [Eh]
	 SCS Correlation Energy    =      -0.5265882649358881 [Eh]
	 SCS Total Energy          =    -297.2703958053678548 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:25:23 2019
Module time:
	user time   =       9.71 seconds =       0.16 minutes
	system time =       0.25 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8168.30 seconds =     136.14 minutes
	system time =      90.07 seconds =       1.50 minutes
	total time  =       2908 seconds =      48.47 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33544643286518)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:25:23 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -2.251986305233     6.519427944875     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27984  B =      0.00274  C =      0.00271 [cm^-1]
  Rotational constants: A =   8389.35263  B =     82.05681  C =     81.30519 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797371766E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127079717024   -2.41091e+02   8.20757e-02 
   @DF-RHF iter   1:  -243.22959555324201   -2.13832e+00   1.04185e-02 
   @DF-RHF iter   2:  -243.36106785777918   -1.31472e-01   4.24448e-03 DIIS
   @DF-RHF iter   3:  -243.38496592591903   -2.38981e-02   1.00492e-03 DIIS
   @DF-RHF iter   4:  -243.38723401245858   -2.26809e-03   2.55717e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38741048928631   -1.76477e-04   8.29861e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38741049113247   -1.84616e-09   4.56639e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791974  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594414  

    Virtual:                                                              

      17Ap    -0.015298     5App    0.006777    18Ap     0.022961  
      19Ap     0.024347    20Ap     0.054184    21Ap     0.072362  
      22Ap     0.088367    23Ap     0.114989     6App    0.116608  
      24Ap     0.120938    25Ap     0.171902    26Ap     0.174590  
       7App    0.174854    27Ap     0.189374    28Ap     0.222591  
      29Ap     0.314413    30Ap     0.324730    31Ap     0.368691  
       8App    0.470427    32Ap     0.496674    33Ap     0.519287  
       9App    0.533818    34Ap     0.545049    35Ap     0.564733  
      36Ap     0.574807    37Ap     0.696930    38Ap     0.701390  
      10App    0.723508    39Ap     0.724561    40Ap     0.742661  
      41Ap     0.775750    42Ap     0.787227    11App    0.817742  
      12App    0.839294    43Ap     0.856295    44Ap     0.884604  
      45Ap     0.905065    13App    0.927059    46Ap     0.935177  
      47Ap     0.945363    48Ap     0.991141    14App    0.991484  
      49Ap     0.991732    15App    0.993102    50Ap     0.993107  
      51Ap     1.092481    16App    1.094271    52Ap     1.094682  
      53Ap     1.108804    54Ap     1.119716    55Ap     1.194999  
      17App    1.219654    18App    1.288362    56Ap     1.296810  
      19App    1.300196    20App    1.378068    21App    1.397811  
      57Ap     1.404415    58Ap     1.433982    59Ap     1.514939  
      22App    1.618360    23App    1.666594    60Ap     1.743765  
      61Ap     1.785310    24App    1.849555    62Ap     1.882323  
      25App    1.891278    63Ap     1.927387    26App    1.939906  
      64Ap     1.951878    65Ap     1.975892    66Ap     2.001004  
      67Ap     2.012886    27App    2.066013    68Ap     2.093318  
      69Ap     2.106237    70Ap     2.164397    71Ap     2.269526  
      72Ap     2.330398    73Ap     2.415516    28App    2.423634  
      74Ap     2.430842    75Ap     2.500368    76Ap     2.561439  
      29App    2.595255    77Ap     2.630223    30App    2.652800  
      31App    2.686290    32App    2.778283    78Ap     2.801480  
      33App    2.927552    34App    2.972886    79Ap     3.067613  
      35App    3.115647    80Ap     3.138226    81Ap     3.164571  
      82Ap     3.182232    83Ap     3.257745    84Ap     3.338758  
      85Ap     3.386060    86Ap     3.419386    87Ap     3.808678  
      88Ap     3.872646    36App    7.743255    89Ap     7.743356  
      90Ap     7.747928    91Ap     9.160013    92Ap    10.174821  
      37App   10.174868    93Ap    10.174948    38App   10.175182  
      94Ap    10.175184    39App   53.957691    95Ap    53.958306  
      96Ap    53.977712    97Ap   128.344954  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741049113247

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388074566033993
    Two-Electron Energy =                 266.1083650811435746
    Total Energy =                       -243.3874104911324707


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -2.251986305233     6.519427944875     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27984  B =      0.00274  C =      0.00271 [cm^-1]
  Rotational constants: A =   8389.35263  B =     82.05681  C =     81.30519 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5018949994E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52214617227168   -2.43522e+02   1.33587e-02 
   @DF-RHF iter   1:  -243.66289564149116   -1.40749e-01   4.22467e-04 
   @DF-RHF iter   2:  -243.66383181182786   -9.36170e-04   7.48583e-05 DIIS
   @DF-RHF iter   3:  -243.66389552964284   -6.37178e-05   2.75880e-05 DIIS
   @DF-RHF iter   4:  -243.66390499997570   -9.47033e-06   7.09559e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66390602310315   -1.02313e-06   1.54953e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66390602310310    5.68434e-14   7.98841e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789514     2Ap   -15.789430     3Ap   -15.787255  
       4Ap   -11.595720     5Ap   -11.440113     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938346  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727185  
       3App   -0.622278     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084878    18Ap    -0.056294    19Ap    -0.053285  
      20Ap    -0.032504     5App   -0.030997    21Ap    -0.021485  
      22Ap    -0.012794     6App   -0.012118    23Ap    -0.009123  
      24Ap    -0.001592     7App    0.017216    25Ap     0.025761  
      26Ap     0.039926    27Ap     0.046269     8App    0.046643  
      28Ap     0.059418     9App    0.060011    10App    0.077777  
      29Ap     0.079039    30Ap     0.094587    31Ap     0.099765  
      11App    0.103254    32Ap     0.114281    12App    0.120479  
      33Ap     0.120696    13App    0.127685    34Ap     0.132314  
      35Ap     0.136056    36Ap     0.144741    14App    0.145429  
      15App    0.148337    37Ap     0.153128    38Ap     0.159680  
      39Ap     0.167471    40Ap     0.175712    16App    0.179760  
      41Ap     0.179784    17App    0.191212    42Ap     0.192752  
      43Ap     0.200944    44Ap     0.220638    45Ap     0.227363  
      18App    0.228528    46Ap     0.243288    19App    0.254503  
      47Ap     0.256365    48Ap     0.260886    20App    0.271638  
      49Ap     0.271801    50Ap     0.276604    51Ap     0.302274  
      21App    0.305343    52Ap     0.308796    53Ap     0.321332  
      54Ap     0.329912    22App    0.335321    23App    0.336177  
      55Ap     0.349884    56Ap     0.355327    57Ap     0.366210  
      58Ap     0.375538    24App    0.379514    59Ap     0.381705  
      60Ap     0.397297    25App    0.405702    61Ap     0.407989  
      62Ap     0.417357    63Ap     0.428076    64Ap     0.436373  
      26App    0.440806    65Ap     0.442762    66Ap     0.461202  
      27App    0.473668    67Ap     0.477325    28App    0.511015  
      68Ap     0.514021    69Ap     0.529061    29App    0.540562  
      70Ap     0.555468    30App    0.559489    71Ap     0.575933  
      31App    0.596226    72Ap     0.601478    32App    0.608196  
      73Ap     0.619631    74Ap     0.626780    33App    0.628384  
      75Ap     0.630999    34App    0.638574    76Ap     0.643575  
      77Ap     0.644202    35App    0.650508    78Ap     0.654361  
      79Ap     0.687186    80Ap     0.701306    81Ap     0.719673  
      36App    0.739747    82Ap     0.740655    37App    0.757448  
      83Ap     0.762584    84Ap     0.774512    85Ap     0.781006  
      38App    0.785161    86Ap     0.799335    87Ap     0.819219  
      88Ap     0.856965    89Ap     0.880404    90Ap     0.889509  
      91Ap     0.923422    39App    0.927438    92Ap     0.943916  
      93Ap     0.958733    40App    0.961004    94Ap     0.973847  
      41App    0.980302    95Ap     0.999506    96Ap     1.016749  
      97Ap     1.040892    42App    1.054822    98Ap     1.059978  
      43App    1.065299    44App    1.088841    99Ap     1.102250  
      45App    1.110487   100Ap     1.129746   101Ap     1.139319  
      46App    1.165271   102Ap     1.172295   103Ap     1.198565  
      47App    1.205178   104Ap     1.223723    48App    1.238800  
     105Ap     1.280323    49App    1.286552   106Ap     1.298918  
     107Ap     1.332638    50App    1.366335   108Ap     1.368388  
     109Ap     1.376925   110Ap     1.403005   111Ap     1.444458  
     112Ap     1.460510   113Ap     1.497487    51App    1.509640  
     114Ap     1.512447    52App    1.547867   115Ap     1.567411  
     116Ap     1.598020   117Ap     1.618814   118Ap     1.633038  
      53App    1.639762   119Ap     1.664627    54App    1.677295  
      55App    1.714025   120Ap     1.734734   121Ap     1.842849  
      56App    1.849628    57App    1.873433   122Ap     1.876126  
      58App    1.884626    59App    1.885120   123Ap     1.885568  
     124Ap     1.886302    60App    1.886310   125Ap     1.887198  
      61App    1.892796   126Ap     1.894617   127Ap     1.928202  
     128Ap     1.928785   129Ap     1.944049    62App    1.978249  
     130Ap     1.988046   131Ap     1.992649   132Ap     2.001488  
     133Ap     2.039088   134Ap     2.098471    63App    2.174431  
      64App    2.220031   135Ap     2.220104    65App    2.225299  
     136Ap     2.229598   137Ap     2.238901   138Ap     2.249737  
     139Ap     2.302897   140Ap     2.382773   141Ap     2.406598  
     142Ap     2.446217   143Ap     2.528765    66App    2.546986  
      67App    2.601617   144Ap     2.622914    68App    2.688937  
     145Ap     2.747045   146Ap     2.799654   147Ap     2.827294  
     148Ap     2.877355    69App    2.883744   149Ap     2.898895  
     150Ap     2.925676   151Ap     2.970300    70App    2.991909  
      71App    3.001585   152Ap     3.027037   153Ap     3.044135  
      72App    3.065174   154Ap     3.065441    73App    3.137990  
     155Ap     3.156568    74App    3.157866    75App    3.186039  
     156Ap     3.206170   157Ap     3.237880   158Ap     3.261706  
      76App    3.282323   159Ap     3.283435    77App    3.294281  
      78App    3.299689   160Ap     3.306678    79App    3.325443  
     161Ap     3.331872    80App    3.350945   162Ap     3.360683  
     163Ap     3.415106   164Ap     3.425929   165Ap     3.463294  
      81App    3.486709    82App    3.521704   166Ap     3.544925  
     167Ap     3.565147   168Ap     3.585306    83App    3.589446  
      84App    3.628943   169Ap     3.638071    85App    3.657320  
     170Ap     3.664439   171Ap     3.691565    86App    3.735207  
     172Ap     3.739888   173Ap     3.800140    87App    3.822355  
     174Ap     3.875825    88App    3.901436   175Ap     3.930121  
      89App    3.932419   176Ap     3.947023    90App    4.017828  
     177Ap     4.035117    91App    4.042464   178Ap     4.048007  
     179Ap     4.090989   180Ap     4.103547    92App    4.124401  
     181Ap     4.137108    93App    4.179253   182Ap     4.203664  
      94App    4.206254    95App    4.215322   183Ap     4.219943  
     184Ap     4.235798    96App    4.239681   185Ap     4.272559  
      97App    4.288196   186Ap     4.306748    98App    4.345062  
     187Ap     4.358502    99App    4.387165   188Ap     4.428932  
     189Ap     4.430369   100App    4.453907   190Ap     4.463833  
     191Ap     4.504066   192Ap     4.530319   193Ap     4.560459  
     194Ap     4.577306   195Ap     4.605472   196Ap     4.627664  
     101App    4.670930   197Ap     4.712810   198Ap     4.821843  
     199Ap     4.867065   200Ap     4.917076   201Ap     4.941516  
     202Ap     4.942792   102App    4.964236   103App    4.981464  
     203Ap     4.990331   104App    5.013976   204Ap     5.026793  
     105App    5.039685   106App    5.074755   205Ap     5.108397  
     107App    5.142623   108App    5.201923   206Ap     5.241501  
     109App    5.270800   207Ap     5.271969   208Ap     5.336211  
     209Ap     5.384120   110App    5.393404   111App    5.398875  
     210Ap     5.456016   211Ap     5.495403   112App    5.515859  
     212Ap     5.554700   213Ap     5.566099   113App    5.571111  
     114App    5.610219   214Ap     5.632721   215Ap     5.671770  
     115App    5.744015   216Ap     5.773069   116App    5.795088  
     217Ap     5.818849   117App    5.850871   118App    5.866662  
     218Ap     5.883878   219Ap     5.939683   220Ap     5.988322  
     119App    6.012872   221Ap     6.032455   120App    6.085112  
     222Ap     6.105737   223Ap     6.149797   224Ap     6.168500  
     225Ap     6.315757   226Ap     6.440758   227Ap     6.598413  
     228Ap     6.734141   229Ap     6.813300   230Ap     6.968606  
     231Ap     7.048198   232Ap     7.124188   233Ap     7.163422  
     234Ap     7.318470   121App   10.048058   235Ap    10.052754  
     236Ap    10.089475   122App   10.108716   123App   10.108799  
     237Ap    10.108842   238Ap    10.109036   124App   10.109039  
     239Ap    10.109380   240Ap    10.117510   125App   12.586324  
     241Ap    12.586723   126App   12.592582   242Ap    12.597854  
     243Ap    12.613125   244Ap    16.909060   245Ap    24.412256  
     246Ap    24.734151   247Ap    34.008832   248Ap    34.077221  
     249Ap    34.523314   127App   84.039575   250Ap    84.043879  
     251Ap    84.081236   252Ap    88.083919   253Ap   288.896584  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390602310310

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988541303107468
    Two-Electron Energy =                 266.3919162228802975
    Total Energy =                       -243.6639060231030953



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4305      Z:     0.0000     Total:     1.4307


*** tstop() called on g1 at Wed Mar 13 13:25:52 2019
Module time:
	user time   =      83.01 seconds =       1.38 minutes
	system time =       0.73 seconds =       0.01 minutes
	total time  =         29 seconds =       0.48 minutes
Total time:
	user time   =    8251.32 seconds =     137.52 minutes
	system time =      90.81 seconds =       1.51 minutes
	total time  =       2937 seconds =      48.95 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:25:52 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639060231030953 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392701192481751 [Eh]
	 Opposite-Spin Energy      =      -0.8066944910578866 [Eh]
	 Correlation Energy        =      -1.0459646103060616 [Eh]
	 Total Energy              =    -244.7098706334091673 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797567064160584 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680333892694639 [Eh]
	 SCS Correlation Energy    =      -1.0477900956855222 [Eh]
	 SCS Total Energy          =    -244.7116961187886091 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:25:56 2019
Module time:
	user time   =      10.81 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8262.14 seconds =     137.70 minutes
	system time =      91.15 seconds =       1.52 minutes
	total time  =       2941 seconds =      49.02 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70987063340917)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:25:56 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.251986305233     6.519427944875     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27984  B =      0.00274  C =      0.00271 [cm^-1]
  Rotational constants: A =   8389.35263  B =     82.05681  C =     81.30519 [MHz]
  Nuclear repulsion =  272.932569513426131

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797371766E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.41561952912605   -2.88416e+02   2.46449e-01 
   @DF-RHF iter   1:  -420.01139456925455   -1.31596e+02   2.45781e-01 
   @DF-RHF iter   2:  -411.65711243277690    8.35428e+00   2.02035e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -498.69087097740169   -8.70338e+01   1.30378e-01 DIIS
   @DF-RHF iter   4:  -439.27073897149512    5.94201e+01   1.27957e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   5:  -523.51113055194799   -8.42404e+01   4.22532e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -439.74179153723321    8.37693e+01   7.40101e-02 DIIS
   @DF-RHF iter   7:  -531.25401970151336   -9.15122e+01   3.56485e-02 DIIS
   @DF-RHF iter   8:  -536.49859323454098   -5.24457e+00   2.13355e-02 DIIS
   @DF-RHF iter   9:  -540.11012909148269   -3.61154e+00   7.77814e-03 DIIS
   @DF-RHF iter  10:  -540.18897452015256   -7.88454e-02   2.44481e-03 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.19960869802776   -1.06342e-02   3.29643e-05 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.19961160902460   -2.91100e-06   1.60840e-08 SOSCF, nmicro = 10
   @DF-RHF iter  13:  -540.19961160902562   -1.02318e-12   4.96965e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.715604     2Ap   -15.707887     3Ap   -15.701184  
       4Ap   -11.517269     5Ap   -11.381032     6Ap    -7.522243  
       7Ap    -5.371021     8Ap    -5.370424     1App   -5.370382  
       9Ap    -2.064546    10Ap    -2.064351     2App   -2.064307  
       3App   -2.063693    11Ap    -2.063692    12Ap    -1.442373  
      13Ap    -1.309279    14Ap    -1.288015    15Ap    -1.063132  
      16Ap    -0.956153    17Ap    -0.896390    18Ap    -0.854119  
      19Ap    -0.780772    20Ap    -0.773636     4App   -0.751146  
      21Ap    -0.726686     5App   -0.671025    22Ap    -0.669208  
      23Ap    -0.661080     6App   -0.535523     7App   -0.516912  
      24Ap    -0.192332    25Ap    -0.189806     8App   -0.189559  

    Virtual:                                                              

      26Ap     0.068054     9App    0.089214    27Ap     0.096042  
      28Ap     0.119563    29Ap     0.142572    30Ap     0.167228  
      10App    0.181878    31Ap     0.183095    32Ap     0.204096  
      33Ap     0.256929    34Ap     0.303704    35Ap     0.396248  
      36Ap     0.407810    37Ap     0.450333    11App    0.538992  
      38Ap     0.573703    39Ap     0.580789    40Ap     0.598020  
      12App    0.613445    41Ap     0.626459    42Ap     0.648494  
      43Ap     0.668358    44Ap     0.732560    45Ap     0.737712  
      13App    0.738560    46Ap     0.768025    47Ap     0.771091  
      14App    0.789846    48Ap     0.800146    49Ap     0.803869  
      15App    0.804217    50Ap     0.805744    16App    0.805747  
      51Ap     0.807730    52Ap     0.810929    53Ap     0.859778  
      54Ap     0.881410    17App    0.904327    18App    0.924963  
      55Ap     0.958912    56Ap     0.969132    19App    1.004380  
      57Ap     1.015739    58Ap     1.030004    59Ap     1.180435  
      60Ap     1.202810    61Ap     1.276740    20App    1.289352  
      21App    1.375283    62Ap     1.379223    22App    1.392909  
      23App    1.463076    24App    1.481607    63Ap     1.484012  
      64Ap     1.518756    65Ap     1.586021    25App    1.683249  
      26App    1.738823    66Ap     1.829259    67Ap     1.874790  
      27App    1.924781    68Ap     1.953845    28App    1.970342  
      69Ap     2.009483    29App    2.029459    70Ap     2.031146  
      71Ap     2.052839    72Ap     2.086130    73Ap     2.094590  
      30App    2.137516    74Ap     2.169860    75Ap     2.190021  
      76Ap     2.241579    77Ap     2.351470    78Ap     2.402063  
      31App    2.492104    79Ap     2.508670    80Ap     2.515469  
      81Ap     2.576893    82Ap     2.639237    32App    2.678531  
      83Ap     2.712934    33App    2.740848    34App    2.772886  
      35App    2.854817    84Ap     2.870754    36App    3.007149  
      37App    3.057151    85Ap     3.139408    38App    3.185736  
      86Ap     3.209478    87Ap     3.245615    88Ap     3.270222  
      89Ap     3.341956    90Ap     3.429654    91Ap     3.473315  
      92Ap     3.499401    93Ap     3.892648    94Ap     3.958558  
      39App   19.340953    95Ap    19.341276    96Ap    19.352208  
      97Ap    56.553566  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.19961160902562

   => Energetics <=

    Nuclear Repulsion Energy =            272.9325695134261309
    One-Electron Energy =               -1389.3748068931106445
    Two-Electron Energy =                 576.2426257706588331
    Total Energy =                       -540.1996116090256237


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.251986305233     6.519427944875     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27984  B =      0.00274  C =      0.00271 [cm^-1]
  Rotational constants: A =   8389.35263  B =     82.05681  C =     81.30519 [MHz]
  Nuclear repulsion =  272.932569513426131

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5018949994E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.33879391847972   -5.40339e+02   1.34194e-02 
   @DF-RHF iter   1:  -540.49325709194591   -1.54463e-01   4.58215e-04 
   @DF-RHF iter   2:  -540.49528193446656   -2.02484e-03   9.37181e-05 DIIS
   @DF-RHF iter   3:  -540.49546537217907   -1.83438e-04   3.66241e-05 DIIS
   @DF-RHF iter   4:  -540.49548786213563   -2.24900e-05   1.04030e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.49549114812487   -3.28599e-06   1.34066e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.49549114813101   -6.13909e-12   1.02684e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.710824     2Ap   -15.701652     3Ap   -15.694532  
       4Ap   -11.510017     5Ap   -11.371569     6Ap    -7.554472  
       7Ap    -5.403014     8Ap    -5.402478     1App   -5.402436  
       9Ap    -2.096953    10Ap    -2.096768     2App   -2.096721  
       3App   -2.096123    11Ap    -2.096123    12Ap    -1.450151  
      13Ap    -1.318086    14Ap    -1.297406    15Ap    -1.068186  
      16Ap    -0.958415    17Ap    -0.891483    18Ap    -0.849667  
      19Ap    -0.775813    20Ap    -0.769043     4App   -0.747631  
      21Ap    -0.720717    22Ap    -0.696795     5App   -0.667544  
      23Ap    -0.658185     6App   -0.532334     7App   -0.513140  
      24Ap    -0.216242    25Ap    -0.214414     8App   -0.214225  

    Virtual:                                                              

      26Ap    -0.003867    27Ap     0.019477    28Ap     0.036452  
      29Ap     0.062369    30Ap     0.066298     9App    0.066971  
      10App    0.083170    31Ap     0.085207    11App    0.107174  
      32Ap     0.107436    12App    0.118083    33Ap     0.128218  
      34Ap     0.129012    35Ap     0.131973    36Ap     0.140526  
      13App    0.149133    37Ap     0.159871    14App    0.170423  
      38Ap     0.177749    39Ap     0.190147    15App    0.191607  
      40Ap     0.193919    41Ap     0.208135    42Ap     0.224902  
      16App    0.225293    43Ap     0.238458    44Ap     0.243552  
      17App    0.246653    45Ap     0.249568    18App    0.256617  
      46Ap     0.260679    19App    0.266186    47Ap     0.267993  
      48Ap     0.274329    49Ap     0.280532    20App    0.284749  
      50Ap     0.301537    51Ap     0.304972    21App    0.313023  
      52Ap     0.313387    22App    0.322280    53Ap     0.330362  
      54Ap     0.341684    55Ap     0.349145    23App    0.351569  
      56Ap     0.352676    24App    0.376300    57Ap     0.382737  
      58Ap     0.390756    59Ap     0.394565    60Ap     0.399738  
      25App    0.406400    26App    0.416585    61Ap     0.419530  
      62Ap     0.427479    63Ap     0.440046    64Ap     0.446218  
      27App    0.449321    65Ap     0.459553    28App    0.466931  
      66Ap     0.472810    67Ap     0.479796    68Ap     0.488379  
      29App    0.492964    69Ap     0.495429    70Ap     0.516096  
      30App    0.518341    71Ap     0.518731    72Ap     0.530037  
      73Ap     0.536186    74Ap     0.556276    31App    0.559957  
      75Ap     0.593041    32App    0.597244    76Ap     0.598576  
      77Ap     0.613131    33App    0.622739    34App    0.628739  
      78Ap     0.632276    79Ap     0.634134    35App    0.636552  
      80Ap     0.647157    81Ap     0.657909    36App    0.659011  
      82Ap     0.672022    37App    0.692429    83Ap     0.696658  
      84Ap     0.717393    38App    0.725943    85Ap     0.762051  
      86Ap     0.782085    87Ap     0.795292    39App    0.811750  
      88Ap     0.814489    89Ap     0.839810    40App    0.843722  
      90Ap     0.851005    91Ap     0.860989    41App    0.861478  
      92Ap     0.866641    93Ap     0.887586    94Ap     0.919890  
      95Ap     0.947765    96Ap     0.966126    97Ap     0.978553  
      42App    1.004907    98Ap     1.009115    99Ap     1.027470  
      43App    1.041902   100Ap     1.042799   101Ap     1.055277  
      44App    1.065209   102Ap     1.088090   103Ap     1.105616  
     104Ap     1.128006    45App    1.136010   105Ap     1.145348  
      46App    1.149052    47App    1.163670    48App    1.185575  
     106Ap     1.209954   107Ap     1.215970    49App    1.251402  
     108Ap     1.251412   109Ap     1.280528    50App    1.290150  
      51App    1.297629   110Ap     1.298293    52App    1.298648  
     111Ap     1.298993    53App    1.299009   112Ap     1.299184  
     113Ap     1.301413    54App    1.318647   114Ap     1.328900  
     115Ap     1.358925    55App    1.361355   116Ap     1.380488  
     117Ap     1.412826    56App    1.444312   118Ap     1.447932  
     119Ap     1.465600   120Ap     1.479864   121Ap     1.529884  
     122Ap     1.554715   123Ap     1.585637   124Ap     1.592746  
      57App    1.595027    58App    1.612079   125Ap     1.615519  
      59App    1.632391   126Ap     1.651882   127Ap     1.663258  
     128Ap     1.687371   129Ap     1.698714   130Ap     1.708985  
      60App    1.713378   131Ap     1.741620    61App    1.760732  
      62App    1.789456   132Ap     1.805810   133Ap     1.927591  
      63App    1.935323    64App    1.940573   134Ap     1.941938  
      65App    1.948190   135Ap     1.954056   136Ap     1.973838  
      66App    1.973840   137Ap     2.007371   138Ap     2.022844  
      67App    2.060212   139Ap     2.068158   140Ap     2.074579  
     141Ap     2.088112   142Ap     2.121308   143Ap     2.188616  
      68App    2.247633   144Ap     2.323135   145Ap     2.387907  
     146Ap     2.465703   147Ap     2.492936   148Ap     2.530549  
     149Ap     2.607084    69App    2.637219    70App    2.689079  
     150Ap     2.698412    71App    2.765947   151Ap     2.840222  
     152Ap     2.879978   153Ap     2.917132    72App    2.954651  
     154Ap     2.960757   155Ap     2.982711   156Ap     2.995669  
     157Ap     3.048303    73App    3.061409    74App    3.084484  
     158Ap     3.109587   159Ap     3.126014    75App    3.147760  
     160Ap     3.151543    76App    3.210539    77App    3.232048  
     161Ap     3.240415    78App    3.268037   162Ap     3.284062  
     163Ap     3.322755   164Ap     3.342766    79App    3.363125  
     165Ap     3.366603    80App    3.379245    81App    3.387129  
     166Ap     3.400023   167Ap     3.411469    82App    3.413595  
      83App    3.437384   168Ap     3.442484   169Ap     3.494287  
     170Ap     3.506198   171Ap     3.543837    84App    3.555038  
      85App    3.608449   172Ap     3.634992   173Ap     3.649040  
      86App    3.659371    87App    3.659616   174Ap     3.659708  
     175Ap     3.660263    88App    3.660277   176Ap     3.660720  
     177Ap     3.668984   178Ap     3.671269    89App    3.674779  
      90App    3.706473   179Ap     3.719613    91App    3.729070  
     180Ap     3.744112   181Ap     3.772285    92App    3.810730  
     182Ap     3.820393   183Ap     3.879942    93App    3.905491  
     184Ap     3.950327    94App    3.989997   185Ap     4.009770  
      95App    4.021157   186Ap     4.025679    96App    4.096157  
     187Ap     4.120416   188Ap     4.129539    97App    4.132876  
     189Ap     4.173711    98App    4.205204   190Ap     4.226050  
      99App    4.254001   191Ap     4.286822   100App    4.294508  
     192Ap     4.295819   101App    4.304376   193Ap     4.313137  
     102App    4.331856   194Ap     4.364640   103App    4.367721  
     195Ap     4.396771   104App    4.425641   196Ap     4.445207  
     105App    4.465028   197Ap     4.509260   198Ap     4.512456  
     106App    4.524407   199Ap     4.541136   200Ap     4.589478  
     201Ap     4.615540   202Ap     4.642021   203Ap     4.657501  
     204Ap     4.686267   205Ap     4.704586   107App    4.741643  
     206Ap     4.800463   207Ap     4.845117   208Ap     4.901123  
     209Ap     4.948202   210Ap     4.992858   211Ap     5.025724  
     212Ap     5.032547   108App    5.053734   109App    5.069018  
     213Ap     5.073901   110App    5.095076   214Ap     5.111631  
     111App    5.119897   112App    5.165397   215Ap     5.193079  
     113App    5.224558   114App    5.278460   216Ap     5.322887  
     115App    5.344174   217Ap     5.355313   218Ap     5.421485  
     219Ap     5.460162   116App    5.476991   117App    5.481227  
     220Ap     5.533071   221Ap     5.575633   118App    5.596405  
     222Ap     5.633952   119App    5.640257   223Ap     5.650955  
     120App    5.689057   224Ap     5.707474   225Ap     5.751862  
     121App    5.831492   226Ap     5.854754   122App    5.882047  
     227Ap     5.902140   123App    5.924961   124App    5.951698  
     228Ap     5.961180   229Ap     6.028995   230Ap     6.071057  
     125App    6.101307   231Ap     6.117936   126App    6.170086  
     232Ap     6.186209   233Ap     6.231754   234Ap     6.258384  
     235Ap     6.402258   236Ap     6.522680   237Ap     6.683946  
     238Ap     6.820782   239Ap     6.901917   240Ap     7.057296  
     241Ap     7.137451   242Ap     7.211799   243Ap     7.253167  
     244Ap     7.405682   245Ap    24.497451   246Ap    24.803253  
     247Ap    34.097331   248Ap    34.161597   249Ap    34.609321  
     127App   35.406308   250Ap    35.409957   251Ap    35.441572  
     252Ap    43.629376   253Ap   118.854767  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.49549114813101

   => Energetics <=

    Nuclear Repulsion Energy =            272.9325695134261309
    One-Electron Energy =               -1389.2698042907759373
    Two-Electron Energy =                 575.8417436292187404
    Total Energy =                       -540.4954911481310091



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -106.3909      Y:   307.9983      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:   110.3674      Y:  -318.9242      Z:     0.0000

  Dipole Moment: [e a0]
     X:     3.9765      Y:   -10.9258      Z:     0.0000     Total:    11.6269

  Dipole Moment: [D]
     X:    10.1071      Y:   -27.7707      Z:     0.0000     Total:    29.5528


*** tstop() called on g1 at Wed Mar 13 13:26:30 2019
Module time:
	user time   =      93.28 seconds =       1.55 minutes
	system time =       1.10 seconds =       0.02 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    8355.42 seconds =     139.26 minutes
	system time =      92.25 seconds =       1.54 minutes
	total time  =       2975 seconds =      49.58 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:26:30 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4954911481310091 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4512270973097316 [Eh]
	 Opposite-Spin Energy      =      -1.1871791746471609 [Eh]
	 Correlation Energy        =      -1.6384062719568926 [Eh]
	 Total Energy              =    -542.1338974200879193 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1504090324365772 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4246150095765930 [Eh]
	 SCS Correlation Energy    =      -1.5750240420131703 [Eh]
	 SCS Total Energy          =    -542.0705151901441923 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:26:35 2019
Module time:
	user time   =      13.62 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    8369.04 seconds =     139.48 minutes
	system time =      92.68 seconds =       1.54 minutes
	total time  =       2980 seconds =      49.67 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.13389742008792)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045317066274        0.000000000000        0.000000000000
        2     -542.133897420088      -55.585013531358      -55.585013531358

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.6   -55.585014
Molecule: Setting geometry variable R to 4.700000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:26:35 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.303320942303     6.605246095851     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27924  B =      0.00266  C =      0.00264 [cm^-1]
  Rotational constants: A =   8371.45441  B =     79.82135  C =     79.10836 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797686005E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.92543091380684   -3.09254e+01   2.38616e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -156.59742558228373   -1.25672e+02   2.75297e-01 
   @DF-RHF iter   2:  -290.17053706695168   -1.33573e+02   1.56611e-01 DIIS
   @DF-RHF iter   3:  -295.13953606325225   -4.96900e+00   3.31634e-02 DIIS
   @DF-RHF iter   4:  -296.67743390423993   -1.53790e+00   8.06476e-03 DIIS
   @DF-RHF iter   5:  -296.72243364811811   -4.49997e-02   1.60587e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72518328338327   -2.74964e-03   1.56834e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72518386379369   -5.80410e-07   7.02598e-09 SOSCF, nmicro = 7
   @DF-RHF iter   8:  -296.72518386379392   -2.27374e-13   5.91796e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.433573     2Ap    -5.282002     3Ap    -5.281924  
       1App   -5.281920     4Ap    -1.975514     5Ap    -1.975489  
       2App   -1.975485     3App   -1.975403     6Ap    -1.975403  
       7Ap    -0.580974     4App   -0.102591     8Ap    -0.102586  
       9Ap    -0.102445  

    Virtual:                                                              

      10Ap     0.150534    11Ap     0.211691    12Ap     0.226985  
      13Ap     0.294983     5App    0.297323    14Ap     0.302176  
      15Ap     0.349830    16Ap     0.392788    17Ap     0.422877  
      18Ap     0.454169     6App    0.462963    19Ap     0.536905  
      20Ap     0.560918     7App    0.579178    21Ap     0.602926  
      22Ap     0.657476    23Ap     0.675081     8App    0.692255  
      24Ap     0.715260     9App    0.760037    25Ap     0.769855  
      26Ap     0.811085    27Ap     0.824341    10App    0.824777  
      28Ap     0.848839    29Ap     0.853735    11App    0.892719  
      30Ap     0.892720    12App    0.892740    31Ap     0.892756  
      32Ap     0.893469    13App    0.918152    33Ap     0.967925  
      34Ap     0.998848    35Ap     1.052596    36Ap     1.150267  
      37Ap     1.168475    38Ap     1.295228    39Ap     1.337447  
      14App    1.582157    40Ap     1.649565    41Ap     1.730852  
      42Ap     1.758185    43Ap     1.804582    44Ap     1.813563  
      45Ap     1.844669    46Ap     1.914348    15App    1.999791  
      47Ap     2.004552    16App    2.121747    48Ap     2.122779  
      17App    2.131545    49Ap     2.145806    18App    2.207857  
      19App    2.240393    50Ap     2.246913    20App    2.267287  
      51Ap     2.279790    52Ap     2.331689    21App    2.356830  
      53Ap     2.398402    54Ap     2.415111    55Ap     2.433467  
      22App    2.456540    56Ap     2.486327    23App    2.518215  
      57Ap     2.638854    58Ap     2.698438    59Ap     2.718719  
      24App    2.753749    60Ap     2.779041    61Ap     2.898381  
      25App    2.906953    26App    2.922972    62Ap     2.998844  
      63Ap     3.022253    64Ap     3.110940    27App    3.174192  
      65Ap     3.191428    66Ap     3.226562    67Ap     3.277656  
      68Ap     3.310747    69Ap     3.411343    70Ap     3.490959  
      28App    3.502062    71Ap     3.559340    72Ap     3.637636  
      73Ap     3.936868    29App    3.985586    30App    4.007959  
      31App    4.056225    32App    4.101874    33App    4.149472  
      34App    4.171654    35App    4.274878    74Ap     4.312366  
      75Ap     4.338405    36App    4.411985    76Ap     4.431219  
      37App    4.434909    77Ap     4.492622    78Ap     4.660454  
      79Ap     4.820402    80Ap     4.922948    81Ap     5.046040  
      82Ap     5.088945    38App    5.228285    83Ap     5.255521  
      84Ap     5.466271    85Ap     5.875088    86Ap     6.250725  
      87Ap     6.264112    88Ap     6.368210    89Ap     6.389654  
      39App   19.429307    90Ap    19.429579    91Ap    19.438247  
      92Ap    19.498465    93Ap    19.722505    94Ap    26.723763  
      95Ap    26.878332    96Ap    26.978541    97Ap    56.641630  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72518386379392

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3597505724524126
    Two-Electron Energy =                 228.6345667086584967
    Total Energy =                       -296.7251838637939159


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.303320942303     6.605246095851     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27924  B =      0.00266  C =      0.00264 [cm^-1]
  Rotational constants: A =   8371.45441  B =     79.82135  C =     79.10836 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5046677673E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72969894483668   -2.96730e+02   1.26550e-03 
   @DF-RHF iter   1:  -296.74255651956196   -1.28576e-02   1.69747e-04 
   @DF-RHF iter   2:  -296.74367838839714   -1.12187e-03   5.13431e-05 DIIS
   @DF-RHF iter   3:  -296.74382314319820   -1.44755e-04   9.23551e-06 DIIS
   @DF-RHF iter   4:  -296.74382568315849   -2.53996e-06   2.83040e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74382588128390   -1.98125e-07   9.68941e-10 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74382588128367    2.27374e-13   9.56482e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465340     2Ap    -5.313523     3Ap    -5.313522  
       1App   -5.313522     4Ap    -2.007422     5Ap    -2.007421  
       2App   -2.007421     6Ap    -2.007419     3App   -2.007419  
       7Ap    -0.608230     4App   -0.126572     8Ap    -0.126570  
       9Ap    -0.126554  

    Virtual:                                                              

      10Ap     0.100293    11Ap     0.141782    12Ap     0.152589  
      13Ap     0.181499     5App    0.182042    14Ap     0.188233  
       6App    0.190461    15Ap     0.203283    16Ap     0.209195  
      17Ap     0.213176    18Ap     0.227743     7App    0.246967  
      19Ap     0.264972     8App    0.265341    20Ap     0.275441  
      21Ap     0.289885    22Ap     0.293130    23Ap     0.306153  
       9App    0.313655    24Ap     0.314394    10App    0.319479  
      25Ap     0.335571    26Ap     0.343903    11App    0.344608  
      27Ap     0.346168    12App    0.355209    28Ap     0.364193  
      13App    0.366792    29Ap     0.371210    30Ap     0.390217  
      31Ap     0.394732    32Ap     0.403101    14App    0.405718  
      33Ap     0.428073    34Ap     0.432107    15App    0.433339  
      16App    0.434130    35Ap     0.434355    36Ap     0.454625  
      17App    0.466764    37Ap     0.480712    38Ap     0.483402  
      18App    0.491084    39Ap     0.500931    40Ap     0.510617  
      19App    0.523889    41Ap     0.525177    42Ap     0.537661  
      20App    0.538914    43Ap     0.542727    21App    0.550762  
      44Ap     0.556788    22App    0.565325    45Ap     0.565734  
      46Ap     0.576756    47Ap     0.583186    48Ap     0.606176  
      49Ap     0.618027    23App    0.624177    50Ap     0.632764  
      51Ap     0.640285    24App    0.662408    52Ap     0.669329  
      53Ap     0.681736    54Ap     0.685220    25App    0.702033  
      55Ap     0.711427    26App    0.711701    27App    0.715949  
      56Ap     0.718787    28App    0.722665    57Ap     0.724900  
      58Ap     0.734661    29App    0.746419    59Ap     0.751072  
      60Ap     0.758222    30App    0.762141    61Ap     0.773703  
      62Ap     0.781051    31App    0.782550    63Ap     0.798705  
      64Ap     0.822415    65Ap     0.843858    32App    0.846757  
      66Ap     0.863986    67Ap     0.875092    68Ap     0.878619  
      33App    0.893523    69Ap     0.902827    34App    0.906042  
      70Ap     0.948276    71Ap     0.952385    35App    0.976432  
      72Ap     0.985563    73Ap     1.000627    74Ap     1.009678  
      75Ap     1.038714    76Ap     1.075422    77Ap     1.081436  
      78Ap     1.105668    36App    1.113155    79Ap     1.171269  
      80Ap     1.212906    81Ap     1.290292    37App    1.310092  
      82Ap     1.333899    38App    1.363773    83Ap     1.371426  
      84Ap     1.384749    39App    1.386628    85Ap     1.386628  
      40App    1.386641    41App    1.387040    86Ap     1.387081  
      87Ap     1.396207    42App    1.404507    88Ap     1.413594  
      89Ap     1.413878    43App    1.437410    90Ap     1.450866  
      91Ap     1.472395    44App    1.477378    92Ap     1.479856  
      45App    1.483000    93Ap     1.497825    46App    1.511670  
      94Ap     1.514694    95Ap     1.557469    96Ap     1.568995  
      47App    1.571900    97Ap     1.581737    48App    1.598397  
      98Ap     1.604796    99Ap     1.630940   100Ap     1.636316  
      49App    1.638012    50App    1.661048   101Ap     1.670026  
     102Ap     1.690171    51App    1.692497   103Ap     1.695711  
      52App    1.697566   104Ap     1.700983   105Ap     1.710327  
     106Ap     1.728917    53App    1.730426   107Ap     1.741617  
     108Ap     1.761743    54App    1.782904   109Ap     1.799127  
     110Ap     1.812046   111Ap     1.835591   112Ap     1.847669  
      55App    1.882152   113Ap     1.884629   114Ap     1.908210  
      56App    1.919605   115Ap     1.932539    57App    2.003746  
     116Ap     2.019710    58App    2.028546   117Ap     2.028685  
      59App    2.035757   118Ap     2.041712   119Ap     2.051097  
     120Ap     2.063887   121Ap     2.121200    60App    2.140765  
     122Ap     2.150073   123Ap     2.206262    61App    2.216109  
     124Ap     2.230513    62App    2.250588   125Ap     2.360156  
     126Ap     2.381278    63App    2.446512   127Ap     2.449528  
      64App    2.460516   128Ap     2.483170   129Ap     2.543485  
     130Ap     2.565920   131Ap     2.589054    65App    2.665513  
     132Ap     2.678186    66App    2.741712   133Ap     2.775087  
     134Ap     2.845363   135Ap     2.928145   136Ap     2.958580  
     137Ap     3.119910   138Ap     3.169413   139Ap     3.177069  
     140Ap     3.294750   141Ap     3.329460   142Ap     3.532104  
     143Ap     3.583436    67App    3.691345   144Ap     3.721518  
      68App    3.748605   145Ap     3.748605    69App    3.748607  
     146Ap     3.748690    70App    3.748754   147Ap     3.749590  
     148Ap     3.756638    71App    3.769757    72App    3.820726  
      73App    3.891404   149Ap     3.895081    74App    3.929191  
      75App    3.938589   150Ap     3.957729    76App    3.965626  
      77App    3.983202   151Ap     4.019964    78App    4.083639  
      79App    4.089937   152Ap     4.093946   153Ap     4.111137  
     154Ap     4.128413   155Ap     4.191407   156Ap     4.231341  
      80App    4.241594   157Ap     4.258590   158Ap     4.285321  
     159Ap     4.307277    81App    4.313046    82App    4.385504  
     160Ap     4.395112    83App    4.423761   161Ap     4.442516  
      84App    4.457899   162Ap     4.468094   163Ap     4.515247  
      85App    4.549631   164Ap     4.551391   165Ap     4.605105  
     166Ap     4.650029    86App    4.652379    87App    4.656830  
     167Ap     4.672560    88App    4.689434   168Ap     4.697887  
      89App    4.723456   169Ap     4.735881    90App    4.757121  
      91App    4.765895   170Ap     4.774903   171Ap     4.796577  
     172Ap     4.808095    92App    4.851285   173Ap     4.851754  
     174Ap     4.861772    93App    4.871172    94App    4.892241  
     175Ap     4.902490    95App    4.907255    96App    4.915397  
     176Ap     4.929604   177Ap     4.932066    97App    4.941896  
     178Ap     4.946550   179Ap     4.954917    98App    4.955319  
      99App    4.982999   180Ap     5.001923   181Ap     5.037426  
     182Ap     5.043806   100App    5.077646   183Ap     5.081990  
     184Ap     5.095250   101App    5.121819   185Ap     5.145388  
     102App    5.184618   186Ap     5.192960   187Ap     5.250447  
     188Ap     5.253656   103App    5.288116   189Ap     5.301399  
     190Ap     5.329553   191Ap     5.370832   192Ap     5.441702  
     193Ap     5.473697   104App    5.497673   194Ap     5.504341  
     195Ap     5.556518   196Ap     5.586150   197Ap     5.624651  
     198Ap     5.691404   199Ap     5.794498   200Ap     5.849710  
     201Ap     5.876461   202Ap     5.919185   203Ap     5.955529  
     105App    5.983287   204Ap     6.087043   106App    6.100647  
     205Ap     6.213423   206Ap     6.226609   107App    6.249500  
     108App    6.329260   207Ap     6.364570   109App    6.397802  
     110App    6.465727   111App    6.500104   208Ap     6.500452  
     112App    6.537371   209Ap     6.575635   113App    6.623958  
     210Ap     6.635055   114App    6.776253   211Ap     6.783553  
     212Ap     6.804487   115App    6.815502   213Ap     6.949194  
     214Ap     6.992572   116App    7.073994   215Ap     7.125958  
     216Ap     7.148942   117App    7.227988   118App    7.322247  
     217Ap     7.334783   119App    7.350148   120App    7.395866  
     121App    7.442549   122App    7.447745   218Ap     7.470997  
     123App    7.541506   124App    7.589313   219Ap     7.615839  
     220Ap     7.698569   125App    7.757958   221Ap     7.859250  
     126App    7.909333   222Ap     7.932504   223Ap     7.970874  
     224Ap     8.068320   225Ap     8.121211   226Ap     8.190541  
     227Ap     8.344842   228Ap     8.394893   229Ap     8.707180  
     230Ap     8.758529   231Ap     8.843908   232Ap     8.884319  
     233Ap     8.950327   234Ap     9.464556   235Ap     9.486155  
     236Ap     9.538201   237Ap     9.595007   238Ap     9.824318  
     239Ap     9.857278   240Ap    11.490867   241Ap    11.690132  
     242Ap    14.966488   243Ap    15.004115   244Ap    15.369850  
     127App   35.495097   245Ap    35.498426   246Ap    35.528610  
     247Ap    43.716930   248Ap    67.389378   249Ap    67.570252  
     250Ap    94.715107   251Ap    94.783152   252Ap    95.251394  
     253Ap   118.943509  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74382588128367

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6257839979239179
    Two-Electron Energy =                 227.8819581166402202
    Total Energy =                       -296.7438258812836693



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -108.8161      Y:   312.0527      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:   113.1698      Y:  -324.5372      Z:     0.0000

  Dipole Moment: [e a0]
     X:     4.3536      Y:   -12.4845      Z:     0.0000     Total:    13.2219

  Dipole Moment: [D]
     X:    11.0658      Y:   -31.7325      Z:     0.0000     Total:    33.6066


*** tstop() called on g1 at Wed Mar 13 13:27:03 2019
Module time:
	user time   =      74.06 seconds =       1.23 minutes
	system time =       0.48 seconds =       0.01 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =    8443.49 seconds =     140.72 minutes
	system time =      93.16 seconds =       1.55 minutes
	total time  =       3008 seconds =      50.13 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:27:03 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7438258812836693 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2115786027977539 [Eh]
	 Opposite-Spin Energy      =      -0.3800172835137097 [Eh]
	 Correlation Energy        =      -0.5915958863114635 [Eh]
	 Total Energy              =    -297.3354217675951077 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705262009325846 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4560207402164516 [Eh]
	 SCS Correlation Energy    =      -0.5265469411490362 [Eh]
	 SCS Total Energy          =    -297.2703728224327051 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:27:06 2019
Module time:
	user time   =       9.68 seconds =       0.16 minutes
	system time =       0.29 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    8453.17 seconds =     140.89 minutes
	system time =      93.45 seconds =       1.56 minutes
	total time  =       3011 seconds =      50.18 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33542176759511)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:27:07 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -2.303320942303     6.605246095851     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27924  B =      0.00266  C =      0.00264 [cm^-1]
  Rotational constants: A =   8371.45441  B =     79.82135  C =     79.10836 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797686005E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127079965327   -2.41091e+02   8.26423e-02 
   @DF-RHF iter   1:  -243.22959533851161   -2.13832e+00   1.04914e-02 
   @DF-RHF iter   2:  -243.36106764048895   -1.31472e-01   4.30369e-03 DIIS
   @DF-RHF iter   3:  -243.38496570311838   -2.38981e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38723378733226   -2.26808e-03   2.53964e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38741026400459   -1.76477e-04   8.29861e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38741026585038   -1.84579e-09   4.56646e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791974  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594414  

    Virtual:                                                              

      17Ap    -0.014937     5App    0.006777    18Ap     0.023006  
      19Ap     0.025260    20Ap     0.054245    21Ap     0.073460  
      22Ap     0.088131    23Ap     0.115031     6App    0.116608  
      24Ap     0.120963    25Ap     0.172598    26Ap     0.175788  
       7App    0.176121    27Ap     0.188401    28Ap     0.222564  
      29Ap     0.314310    30Ap     0.324682    31Ap     0.368687  
       8App    0.470427    32Ap     0.496674    33Ap     0.519255  
       9App    0.533818    34Ap     0.545044    35Ap     0.564730  
      36Ap     0.574730    37Ap     0.696927    38Ap     0.701373  
      10App    0.723508    39Ap     0.724513    40Ap     0.742660  
      41Ap     0.775780    42Ap     0.787311    11App    0.817742  
      12App    0.839295    43Ap     0.857191    44Ap     0.884607  
      45Ap     0.904656    13App    0.927060    46Ap     0.935100  
      47Ap     0.945406    48Ap     0.992489    14App    0.992883  
      49Ap     0.992915    15App    0.994422    50Ap     0.994425  
      51Ap     1.093147    16App    1.095592    52Ap     1.095799  
      53Ap     1.107514    54Ap     1.119541    55Ap     1.194995  
      17App    1.219654    18App    1.288362    56Ap     1.296748  
      19App    1.300196    20App    1.378068    21App    1.397811  
      57Ap     1.404414    58Ap     1.433943    59Ap     1.514938  
      22App    1.618360    23App    1.666594    60Ap     1.743753  
      61Ap     1.785250    24App    1.849555    62Ap     1.882322  
      25App    1.891279    63Ap     1.927373    26App    1.939906  
      64Ap     1.951835    65Ap     1.975886    66Ap     2.000982  
      67Ap     2.012885    27App    2.066013    68Ap     2.093307  
      69Ap     2.106237    70Ap     2.164381    71Ap     2.269488  
      72Ap     2.330397    73Ap     2.415269    28App    2.423634  
      74Ap     2.430827    75Ap     2.500310    76Ap     2.561436  
      29App    2.595255    77Ap     2.630053    30App    2.652800  
      31App    2.686290    32App    2.778283    78Ap     2.801479  
      33App    2.927552    34App    2.972886    79Ap     3.067603  
      35App    3.115647    80Ap     3.138225    81Ap     3.164569  
      82Ap     3.182228    83Ap     3.257663    84Ap     3.338508  
      85Ap     3.386059    86Ap     3.419378    87Ap     3.808631  
      88Ap     3.872638    36App    7.744620    89Ap     7.744672  
      90Ap     7.748026    91Ap     9.160916    92Ap    10.176197  
      37App   10.176251    93Ap    10.176269    38App   10.176549  
      94Ap    10.176550    39App   53.959062    95Ap    53.959481  
      96Ap    53.974045    97Ap   128.345372  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741026585038

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388060903734186
    Two-Electron Energy =                 266.1083639401957157
    Total Energy =                       -243.3874102658503489


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -2.303320942303     6.605246095851     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27924  B =      0.00266  C =      0.00264 [cm^-1]
  Rotational constants: A =   8371.45441  B =     79.82135  C =     79.10836 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5046677673E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52215919742963   -2.43522e+02   1.33580e-02 
   @DF-RHF iter   1:  -243.66289541856409   -1.40736e-01   4.22450e-04 
   @DF-RHF iter   2:  -243.66383153704982   -9.36118e-04   7.48543e-05 DIIS
   @DF-RHF iter   3:  -243.66389525027321   -6.37132e-05   2.75869e-05 DIIS
   @DF-RHF iter   4:  -243.66390471974850   -9.46948e-06   7.09554e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66390574280521   -1.02306e-06   1.54931e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66390574280487    3.41061e-13   5.82276e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789514     2Ap   -15.789430     3Ap   -15.787254  
       4Ap   -11.595720     5Ap   -11.440113     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938346  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727185  
       3App   -0.622278     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084854    18Ap    -0.056284    19Ap    -0.053108  
      20Ap    -0.032063     5App   -0.030153    21Ap    -0.021214  
      22Ap    -0.012782     6App   -0.012191    23Ap    -0.008918  
      24Ap    -0.001940     7App    0.017196    25Ap     0.024740  
      26Ap     0.039729    27Ap     0.046268     8App    0.046671  
      28Ap     0.059492     9App    0.060127    10App    0.077878  
      29Ap     0.078971    30Ap     0.094762    31Ap     0.099715  
      11App    0.104029    32Ap     0.114200    33Ap     0.121069  
      12App    0.121074    13App    0.127481    34Ap     0.131746  
      35Ap     0.135151    36Ap     0.144816    14App    0.145422  
      15App    0.148100    37Ap     0.153022    38Ap     0.159441  
      39Ap     0.167028    40Ap     0.175305    41Ap     0.179455  
      16App    0.179488    17App    0.190757    42Ap     0.192435  
      43Ap     0.200823    44Ap     0.220315    45Ap     0.227292  
      18App    0.227888    46Ap     0.242314    19App    0.254444  
      47Ap     0.255752    48Ap     0.260320    20App    0.271319  
      49Ap     0.271411    50Ap     0.276451    51Ap     0.301776  
      21App    0.305138    52Ap     0.307903    53Ap     0.321031  
      54Ap     0.328166    22App    0.335215    23App    0.335526  
      55Ap     0.348823    56Ap     0.354537    57Ap     0.364921  
      58Ap     0.375137    24App    0.379234    59Ap     0.380217  
      60Ap     0.396828    25App    0.405500    61Ap     0.407405  
      62Ap     0.417236    63Ap     0.427684    64Ap     0.435878  
      26App    0.440649    65Ap     0.442554    66Ap     0.460946  
      27App    0.473253    67Ap     0.477303    28App    0.510628  
      68Ap     0.513974    69Ap     0.528790    29App    0.540103  
      70Ap     0.555402    30App    0.559147    71Ap     0.575704  
      31App    0.596835    72Ap     0.601910    32App    0.607992  
      73Ap     0.619160    74Ap     0.627663    33App    0.629249  
      75Ap     0.633422    34App    0.639814    76Ap     0.641494  
      77Ap     0.644014    35App    0.650324    78Ap     0.654450  
      79Ap     0.687192    80Ap     0.701232    81Ap     0.719385  
      36App    0.739628    82Ap     0.740535    37App    0.757415  
      83Ap     0.762277    84Ap     0.774135    85Ap     0.780833  
      38App    0.785076    86Ap     0.798969    87Ap     0.818410  
      88Ap     0.855174    89Ap     0.879761    90Ap     0.886920  
      91Ap     0.922578    39App    0.927399    92Ap     0.943127  
      93Ap     0.957472    40App    0.960988    94Ap     0.973758  
      41App    0.980260    95Ap     0.999153    96Ap     1.016556  
      97Ap     1.040684    42App    1.054815    98Ap     1.059703  
      43App    1.065283    44App    1.088828    99Ap     1.102805  
      45App    1.110473   100Ap     1.129069   101Ap     1.137720  
      46App    1.165153   102Ap     1.172172   103Ap     1.198161  
      47App    1.205048   104Ap     1.222941    48App    1.238746  
     105Ap     1.280265    49App    1.286318   106Ap     1.298745  
     107Ap     1.332676    50App    1.366216   108Ap     1.368057  
     109Ap     1.376817   110Ap     1.402975   111Ap     1.444202  
     112Ap     1.460266   113Ap     1.496946    51App    1.509069  
     114Ap     1.512426    52App    1.547797   115Ap     1.567294  
     116Ap     1.597925   117Ap     1.618714   118Ap     1.632972  
      53App    1.639724   119Ap     1.664524    54App    1.677220  
      55App    1.713904   120Ap     1.734596   121Ap     1.842733  
      56App    1.849622    57App    1.874485   122Ap     1.877288  
      58App    1.885866    59App    1.886491   123Ap     1.886818  
     124Ap     1.887545    60App    1.887625   125Ap     1.887676  
      61App    1.892516   126Ap     1.893289   127Ap     1.925873  
     128Ap     1.928547   129Ap     1.943918    62App    1.978236  
     130Ap     1.987825   131Ap     1.992365   132Ap     2.001304  
     133Ap     2.039055   134Ap     2.098283    63App    2.174430  
      64App    2.221228   135Ap     2.221291    65App    2.226402  
     136Ap     2.230647   137Ap     2.238244   138Ap     2.250434  
     139Ap     2.301847   140Ap     2.382684   141Ap     2.406288  
     142Ap     2.445800   143Ap     2.528671    66App    2.546824  
      67App    2.601582   144Ap     2.622718    68App    2.688935  
     145Ap     2.745655   146Ap     2.799372   147Ap     2.826552  
     148Ap     2.877046    69App    2.883734   149Ap     2.898764  
     150Ap     2.925623   151Ap     2.970234    70App    2.991902  
      71App    3.001571   152Ap     3.026950   153Ap     3.044031  
     154Ap     3.064732    72App    3.065063    73App    3.137977  
     155Ap     3.156537    74App    3.157864    75App    3.186021  
     156Ap     3.205958   157Ap     3.237659   158Ap     3.261467  
      76App    3.282193   159Ap     3.283195    77App    3.294242  
      78App    3.299618   160Ap     3.304413    79App    3.325436  
     161Ap     3.331528    80App    3.350914   162Ap     3.360565  
     163Ap     3.415034   164Ap     3.425878   165Ap     3.463229  
      81App    3.486701    82App    3.521689   166Ap     3.544872  
     167Ap     3.565113   168Ap     3.585305    83App    3.589442  
      84App    3.628932   169Ap     3.638022    85App    3.657295  
     170Ap     3.664347   171Ap     3.691535    86App    3.735204  
     172Ap     3.739827   173Ap     3.800022    87App    3.822349  
     174Ap     3.875824    88App    3.901435   175Ap     3.930074  
      89App    3.932395   176Ap     3.946758    90App    4.017825  
     177Ap     4.035023    91App    4.042458   178Ap     4.047986  
     179Ap     4.090870   180Ap     4.103644    92App    4.124393  
     181Ap     4.136131    93App    4.179249   182Ap     4.203474  
      94App    4.206252    95App    4.215290   183Ap     4.219808  
     184Ap     4.235467    96App    4.239610   185Ap     4.272476  
      97App    4.288130   186Ap     4.306664    98App    4.344947  
     187Ap     4.358312    99App    4.387106   188Ap     4.428824  
     189Ap     4.430334   100App    4.453899   190Ap     4.463827  
     191Ap     4.504044   192Ap     4.530277   193Ap     4.560360  
     194Ap     4.577234   195Ap     4.605383   196Ap     4.627439  
     101App    4.670914   197Ap     4.712766   198Ap     4.821746  
     199Ap     4.867015   200Ap     4.917065   201Ap     4.941221  
     202Ap     4.942723   102App    4.964007   103App    4.981373  
     203Ap     4.990290   104App    5.013953   204Ap     5.026777  
     105App    5.039684   106App    5.074499   205Ap     5.108395  
     107App    5.142524   108App    5.201918   206Ap     5.241423  
     109App    5.270787   207Ap     5.271865   208Ap     5.336019  
     209Ap     5.384091   110App    5.393337   111App    5.398871  
     210Ap     5.455994   211Ap     5.495388   112App    5.515851  
     212Ap     5.554673   213Ap     5.566022   113App    5.571102  
     114App    5.610211   214Ap     5.632667   215Ap     5.671747  
     115App    5.744012   216Ap     5.773005   116App    5.795069  
     217Ap     5.818802   117App    5.850856   118App    5.866653  
     218Ap     5.883854   219Ap     5.939673   220Ap     5.988158  
     119App    6.012868   221Ap     6.032371   120App    6.085111  
     222Ap     6.105635   223Ap     6.149747   224Ap     6.168447  
     225Ap     6.315618   226Ap     6.440687   227Ap     6.598301  
     228Ap     6.734113   229Ap     6.813207   230Ap     6.968527  
     231Ap     7.047895   232Ap     7.123864   233Ap     7.162953  
     234Ap     7.318462   121App   10.049157   235Ap    10.053484  
     236Ap    10.089211   122App   10.110073   123App   10.110161  
     237Ap    10.110192   238Ap    10.110398   124App   10.110403  
     239Ap    10.110531   240Ap    10.116951   125App   12.587564  
     241Ap    12.587965   126App   12.593551   242Ap    12.598825  
     243Ap    12.613086   244Ap    16.908848   245Ap    24.412131  
     246Ap    24.734134   247Ap    34.008441   248Ap    34.076619  
     249Ap    34.522465   127App   84.040720   250Ap    84.044627  
     251Ap    84.080153   252Ap    88.083410   253Ap   288.896581  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390574280487

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988568680249728
    Two-Electron Energy =                 266.3919192408927756
    Total Energy =                       -243.6639057428048432



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4305      Z:     0.0000     Total:     1.4307


*** tstop() called on g1 at Wed Mar 13 13:27:38 2019
Module time:
	user time   =      83.69 seconds =       1.39 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =    8536.87 seconds =     142.28 minutes
	system time =      94.21 seconds =       1.57 minutes
	total time  =       3043 seconds =      50.72 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:27:38 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639057428048716 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392693949391665 [Eh]
	 Opposite-Spin Energy      =      -0.8066916878318058 [Eh]
	 Correlation Energy        =      -1.0459610827709722 [Eh]
	 Total Energy              =    -244.7098668255758298 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797564649797222 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680300253981668 [Eh]
	 SCS Correlation Energy    =      -1.0477864903778891 [Eh]
	 SCS Total Energy          =    -244.7116922331827595 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:27:42 2019
Module time:
	user time   =      10.70 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8547.57 seconds =     142.46 minutes
	system time =      94.56 seconds =       1.58 minutes
	total time  =       3047 seconds =      50.78 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70986682557583)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:27:42 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.303320942303     6.605246095851     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27924  B =      0.00266  C =      0.00264 [cm^-1]
  Rotational constants: A =   8371.45441  B =     79.82135  C =     79.10836 [MHz]
  Nuclear repulsion =  271.754274864165097

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797686005E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.37432120655086   -2.88374e+02   2.43247e-01 
   @DF-RHF iter   1:  -419.64777151282897   -1.31273e+02   2.47137e-01 
   @DF-RHF iter   2:  -411.64894947243641    7.99882e+00   2.06945e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -499.08142846754907   -8.74325e+01   1.29043e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -431.38383554940901    6.76976e+01   8.98559e-02 DIIS
   @DF-RHF iter   5:  -387.18297395042094    4.42009e+01   1.53697e-01 DIIS
   @DF-RHF iter   6:  -388.35735083278644   -1.17438e+00   1.50439e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   7:  -513.56883082738557   -1.25211e+02   8.95359e-02 DIIS
   @DF-RHF iter   8:  -518.12495733739354   -4.55613e+00   7.09001e-02 DIIS
   @DF-RHF iter   9:  -522.07476464737067   -3.94981e+00   5.33143e-02 DIIS
   @DF-RHF iter  10:  -540.04371322183488   -1.79689e+01   1.06084e-02 DIIS
   @DF-RHF iter  11:  -536.38095194266054    3.66276e+00   2.30272e-02 DIIS
   @DF-RHF iter  12:  -540.18263764386825   -3.80169e+00   3.03295e-03 DIIS
   @DF-RHF iter  13:  -540.19471020993922   -1.20726e-02   1.25209e-03 SOSCF, nmicro = 10
   @DF-RHF iter  14:  -540.19789377550342   -3.18357e-03   1.50697e-05 SOSCF, nmicro = 10
   @DF-RHF iter  15:  -540.19789466226632   -8.86763e-07   1.05120e-08 SOSCF, nmicro = 10
   @DF-RHF iter  16:  -540.19789466226655   -2.27374e-13   5.51617e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.716886     2Ap   -15.709432     3Ap   -15.703020  
       4Ap   -11.518799     5Ap   -11.381999     6Ap    -7.520190  
       7Ap    -5.368927     8Ap    -5.368391     1App   -5.368354  
       9Ap    -2.062450    10Ap    -2.062275     2App   -2.062236  
       3App   -2.061686    11Ap    -2.061685    12Ap    -1.443865  
      13Ap    -1.310702    14Ap    -1.289673    15Ap    -1.064303  
      16Ap    -0.957585    17Ap    -0.897905    18Ap    -0.855767  
      19Ap    -0.782293    20Ap    -0.775319     4App   -0.752407  
      21Ap    -0.727954     5App   -0.672307    22Ap    -0.667281  
      23Ap    -0.662064     6App   -0.537140     7App   -0.518290  
      24Ap    -0.190396    25Ap    -0.187948     8App   -0.187719  

    Virtual:                                                              

      26Ap     0.066807     9App    0.087752    27Ap     0.094988  
      28Ap     0.117909    29Ap     0.140828    30Ap     0.165586  
      10App    0.180970    31Ap     0.182052    32Ap     0.202393  
      33Ap     0.255580    34Ap     0.302302    35Ap     0.394794  
      36Ap     0.406323    37Ap     0.448891    11App    0.537983  
      38Ap     0.572460    39Ap     0.582432    40Ap     0.596670  
      12App    0.612060    41Ap     0.624991    42Ap     0.647039  
      43Ap     0.666580    44Ap     0.734169    45Ap     0.739559  
      13App    0.740324    46Ap     0.766993    47Ap     0.769945  
      14App    0.788903    48Ap     0.800853    49Ap     0.805789  
      15App    0.806142    50Ap     0.807327    16App    0.807606  
      51Ap     0.807613    52Ap     0.809830    53Ap     0.858182  
      54Ap     0.878649    17App    0.902770    18App    0.923360  
      55Ap     0.955237    56Ap     0.967231    19App    1.003068  
      57Ap     1.013974    58Ap     1.028393    59Ap     1.178870  
      60Ap     1.201298    61Ap     1.275260    20App    1.288292  
      21App    1.373700    62Ap     1.377669    22App    1.391028  
      23App    1.461485    24App    1.480088    63Ap     1.482654  
      64Ap     1.517162    65Ap     1.584907    25App    1.682334  
      26App    1.737673    66Ap     1.827713    67Ap     1.872924  
      27App    1.923605    68Ap     1.952734    28App    1.968908  
      69Ap     2.008069    29App    2.027710    70Ap     2.029713  
      71Ap     2.051540    72Ap     2.084434    73Ap     2.093140  
      30App    2.136393    74Ap     2.168564    75Ap     2.188479  
      76Ap     2.240240    77Ap     2.349950    78Ap     2.400935  
      31App    2.491075    79Ap     2.506493    80Ap     2.513927  
      81Ap     2.575547    82Ap     2.637902    32App    2.677026  
      83Ap     2.711225    33App    2.739160    34App    2.771285  
      35App    2.853518    84Ap     2.869697    36App    3.005762  
      37App    3.055594    85Ap     3.138278    38App    3.184651  
      86Ap     3.208361    87Ap     3.244192    88Ap     3.268500  
      89Ap     3.340328    90Ap     3.427556    91Ap     3.471684  
      92Ap     3.498013    93Ap     3.891039    94Ap     3.956948  
      39App   19.342968    95Ap    19.343179    96Ap    19.351333  
      97Ap    56.555013  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.19789466226655

   => Energetics <=

    Nuclear Repulsion Energy =            271.7542748641650974
    One-Electron Energy =               -1387.0098459450086921
    Two-Electron Energy =                 575.0576764185769889
    Total Energy =                       -540.1978946622665489


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.303320942303     6.605246095851     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27924  B =      0.00266  C =      0.00264 [cm^-1]
  Rotational constants: A =   8371.45441  B =     79.82135  C =     79.10836 [MHz]
  Nuclear repulsion =  271.754274864165097

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5046677673E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -540.33709099395514   -5.40337e+02   1.34187e-02 
   @DF-RHF iter   1:  -540.49165629404536   -1.54565e-01   4.58610e-04 
   @DF-RHF iter   2:  -540.49371009488141   -2.05380e-03   9.39675e-05 DIIS
   @DF-RHF iter   3:  -540.49389862888734   -1.88534e-04   3.65990e-05 DIIS
   @DF-RHF iter   4:  -540.49392178121377   -2.31523e-05   1.05385e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.49392527029465   -3.48908e-06   1.49789e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.49392527030250   -7.84439e-12   1.03708e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.712107     2Ap   -15.703174     3Ap   -15.696322  
       4Ap   -11.511525     5Ap   -11.372550     6Ap    -7.552914  
       7Ap    -5.401440     8Ap    -5.400927     1App   -5.400888  
       9Ap    -2.095378    10Ap    -2.095200     2App   -2.095156  
       3App   -2.094584    11Ap    -2.094583    12Ap    -1.451624  
      13Ap    -1.319489    14Ap    -1.299040    15Ap    -1.069353  
      16Ap    -0.959834    17Ap    -0.892977    18Ap    -0.851290  
      19Ap    -0.777301    20Ap    -0.770696     4App   -0.748883  
      21Ap    -0.721987    22Ap    -0.695250     5App   -0.668829  
      23Ap    -0.659185     6App   -0.533918     7App   -0.514513  
      24Ap    -0.214610    25Ap    -0.212897     8App   -0.212725  

    Virtual:                                                              

      26Ap    -0.004832    27Ap     0.018569    28Ap     0.035259  
      29Ap     0.061351    30Ap     0.065219     9App    0.065667  
      10App    0.082343    31Ap     0.083321    32Ap     0.107136  
      11App    0.107433    12App    0.117203    33Ap     0.127224  
      34Ap     0.128941    35Ap     0.130919    36Ap     0.139352  
      13App    0.148024    37Ap     0.158818    14App    0.168801  
      38Ap     0.176631    39Ap     0.188698    15App    0.190507  
      40Ap     0.192818    41Ap     0.207290    42Ap     0.223641  
      16App    0.224265    43Ap     0.237449    44Ap     0.242404  
      17App    0.245891    45Ap     0.248992    18App    0.256378  
      46Ap     0.259482    19App    0.266128    47Ap     0.267880  
      48Ap     0.272389    49Ap     0.279296    20App    0.283072  
      50Ap     0.299639    51Ap     0.302884    21App    0.311255  
      52Ap     0.311609    22App    0.321299    53Ap     0.329206  
      54Ap     0.340169    55Ap     0.347883    23App    0.350155  
      56Ap     0.351408    24App    0.375113    57Ap     0.381130  
      58Ap     0.389089    59Ap     0.393686    60Ap     0.398473  
      25App    0.405305    26App    0.414981    61Ap     0.417058  
      62Ap     0.426774    63Ap     0.437624    64Ap     0.445066  
      27App    0.448961    65Ap     0.458195    28App    0.466339  
      66Ap     0.471233    67Ap     0.477676    68Ap     0.486618  
      29App    0.491150    69Ap     0.494032    70Ap     0.514542  
      30App    0.517034    71Ap     0.517183    72Ap     0.526985  
      73Ap     0.534141    74Ap     0.553467    31App    0.558304  
      75Ap     0.591638    32App    0.595206    76Ap     0.595754  
      77Ap     0.611449    33App    0.620689    34App    0.628685  
      78Ap     0.632310    79Ap     0.634503    35App    0.637043  
      80Ap     0.647009    81Ap     0.656529    36App    0.658539  
      82Ap     0.671695    37App    0.690864    83Ap     0.695390  
      84Ap     0.715954    38App    0.724664    85Ap     0.760873  
      86Ap     0.780574    87Ap     0.793949    39App    0.810538  
      88Ap     0.813701    89Ap     0.838559    40App    0.842254  
      90Ap     0.849538    91Ap     0.859385    41App    0.860144  
      92Ap     0.865996    93Ap     0.884919    94Ap     0.918146  
      95Ap     0.945252    96Ap     0.964334    97Ap     0.975425  
      42App    1.003677    98Ap     1.006655    99Ap     1.024633  
     100Ap     1.040020    43App    1.040567   101Ap     1.053621  
      44App    1.063652   102Ap     1.086423   103Ap     1.103287  
     104Ap     1.126311    45App    1.134729   105Ap     1.143629  
      46App    1.147632    47App    1.162404    48App    1.184375  
     106Ap     1.208249   107Ap     1.214290    49App    1.249848  
     108Ap     1.250177   109Ap     1.279559    50App    1.288897  
     110Ap     1.298624    51App    1.299112   111Ap     1.299784  
      52App    1.299789   112Ap     1.300493    53App    1.300506  
     113Ap     1.301557    54App    1.317249   114Ap     1.323917  
     115Ap     1.357404    55App    1.359873   116Ap     1.378944  
     117Ap     1.411381    56App    1.442906   118Ap     1.446354  
     119Ap     1.463754   120Ap     1.478404   121Ap     1.528211  
     122Ap     1.552376   123Ap     1.583864   124Ap     1.591213  
      57App    1.593817    58App    1.612166   125Ap     1.616233  
      59App    1.630864   126Ap     1.650585   127Ap     1.662436  
     128Ap     1.685754   129Ap     1.697202   130Ap     1.707492  
      60App    1.712198   131Ap     1.740421    61App    1.759180  
      62App    1.788076   132Ap     1.804465   133Ap     1.926268  
      63App    1.933996    64App    1.941866   134Ap     1.943321  
      65App    1.949193   135Ap     1.954703    66App    1.972436  
     136Ap     1.973246   137Ap     2.006123   138Ap     2.021290  
      67App    2.058820   139Ap     2.066657   140Ap     2.073013  
     141Ap     2.086382   142Ap     2.119744   143Ap     2.186753  
      68App    2.246517   144Ap     2.321753   145Ap     2.385790  
     146Ap     2.464215   147Ap     2.491181   148Ap     2.528722  
     149Ap     2.605697    69App    2.635416    70App    2.687501  
     150Ap     2.697060    71App    2.764712   151Ap     2.837280  
     152Ap     2.878491   153Ap     2.914655    72App    2.953597  
     154Ap     2.959052   155Ap     2.981157   156Ap     2.994472  
     157Ap     3.047004    73App    3.060414    74App    3.083048  
     158Ap     3.108096   159Ap     3.124529    75App    3.146253  
     160Ap     3.149330    76App    3.209450    77App    3.230883  
     161Ap     3.238954    78App    3.266613   162Ap     3.282643  
     163Ap     3.321065   164Ap     3.341153    79App    3.361686  
     165Ap     3.365004    80App    3.377724    81App    3.385482  
     166Ap     3.396396   167Ap     3.409729    82App    3.412031  
      83App    3.435730   168Ap     3.440892   169Ap     3.492903  
     170Ap     3.504809   171Ap     3.542431    84App    3.554060  
      85App    3.606913   172Ap     3.633286   173Ap     3.647585  
      86App    3.660882    87App    3.661147   174Ap     3.661211  
     175Ap     3.661756    88App    3.661800   176Ap     3.661884  
     177Ap     3.668380   178Ap     3.669765    89App    3.673272  
      90App    3.705194   179Ap     3.718180    91App    3.727959  
     180Ap     3.742684   181Ap     3.770906    92App    3.809540  
     182Ap     3.818933   183Ap     3.878473    93App    3.904084  
     184Ap     3.949179    94App    3.988412   185Ap     4.008392  
      95App    4.019511   186Ap     4.024104    96App    4.094897  
     187Ap     4.118874   188Ap     4.128119    97App    4.131142  
     189Ap     4.172239    98App    4.203816   190Ap     4.223544  
      99App    4.252865   191Ap     4.285338   100App    4.293074  
     192Ap     4.294546   101App    4.302597   193Ap     4.311513  
     102App    4.329990   194Ap     4.362814   103App    4.366363  
     195Ap     4.394983   104App    4.424059   196Ap     4.443440  
     105App    4.463711   197Ap     4.507949   198Ap     4.510908  
     106App    4.523360   199Ap     4.539832   200Ap     4.587950  
     201Ap     4.614008   202Ap     4.640548   203Ap     4.656048  
     204Ap     4.684834   205Ap     4.703267   107App    4.740587  
     206Ap     4.798825   207Ap     4.844625   208Ap     4.899722  
     209Ap     4.946752   210Ap     4.991667   211Ap     5.024241  
     212Ap     5.030535   108App    5.051868   109App    5.067388  
     213Ap     5.072360   110App    5.093729   214Ap     5.110092  
     111App    5.118546   112App    5.163461   215Ap     5.191597  
     113App    5.223091   114App    5.277223   216Ap     5.321433  
     115App    5.343036   217Ap     5.353793   218Ap     5.419779  
     219Ap     5.458886   116App    5.475465   117App    5.479837  
     220Ap     5.531820   221Ap     5.574268   118App    5.595033  
     222Ap     5.632597   119App    5.639256   223Ap     5.649433  
     120App    5.687749   224Ap     5.706231   225Ap     5.750493  
     121App    5.829951   226Ap     5.853328   122App    5.880527  
     227Ap     5.900653   123App    5.923759   124App    5.950180  
     228Ap     5.959921   229Ap     6.027338   230Ap     6.069468  
     125App    6.099661   231Ap     6.116328   126App    6.168609  
     232Ap     6.184761   233Ap     6.230299   234Ap     6.256688  
     235Ap     6.400578   236Ap     6.521193   237Ap     6.682326  
     238Ap     6.819235   239Ap     6.900206   240Ap     7.055595  
     241Ap     7.135534   242Ap     7.209858   243Ap     7.251043  
     244Ap     7.404113   245Ap    24.495833   246Ap    24.802236  
     247Ap    34.095392   248Ap    34.159498   249Ap    34.606913  
     127App   35.407666   250Ap    35.410982   251Ap    35.441098  
     252Ap    43.629381   253Ap   118.855928  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    25,    8 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.49392527030250

   => Energetics <=

    Nuclear Repulsion Energy =            271.7542748641650974
    One-Electron Energy =               -1386.8941005560141093
    Two-Electron Energy =                 574.6459004215464574
    Total Energy =                       -540.4939252703024977



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -108.8161      Y:   312.0527      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:   112.8973      Y:  -323.1691      Z:     0.0000

  Dipole Moment: [e a0]
     X:     4.0811      Y:   -11.1165      Z:     0.0000     Total:    11.8419

  Dipole Moment: [D]
     X:    10.3732      Y:   -28.2553      Z:     0.0000     Total:    30.0992


*** tstop() called on g1 at Wed Mar 13 13:28:15 2019
Module time:
	user time   =      93.79 seconds =       1.56 minutes
	system time =       1.05 seconds =       0.02 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    8641.37 seconds =     144.02 minutes
	system time =      95.61 seconds =       1.59 minutes
	total time  =       3080 seconds =      51.33 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:28:15 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      33      33     347     347       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -540.4939252703024977 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4511734764233427 [Eh]
	 Opposite-Spin Energy      =      -1.1870957193650442 [Eh]
	 Correlation Energy        =      -1.6382691957883870 [Eh]
	 Total Energy              =    -542.1321944660909367 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1503911588077809 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4245148632380531 [Eh]
	 SCS Correlation Energy    =      -1.5749060220458340 [Eh]
	 SCS Total Energy          =    -542.0688312923483636 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:28:20 2019
Module time:
	user time   =      13.65 seconds =       0.23 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    8655.02 seconds =     144.25 minutes
	system time =      96.05 seconds =       1.60 minutes
	total time  =       3085 seconds =      51.42 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.13219446609094)

   ==> N-Body: Counterpoise Corrected (CP)  energies <==

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045288593171        0.000000000000        0.000000000000
        2     -542.132194466091      -54.534260863128      -54.534260863128

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!

R, E_int [kcal/mol]: 4.7   -54.534261
Molecule: Setting geometry variable R to 4.800000


   ===> N-Body Interaction Abacus <===
        BSSE Treatment:                     cp
        Number of 1-body computations:     2
        Number of 2-body computations:     1

   ==> N-Body: Now computing 1-body complexes <==


       N-Body: Computing complex (1/2) with fragments (2,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:28:20 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.354655579373     6.691064246826     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27866  B =      0.00259  C =      0.00257 [cm^-1]
  Rotational constants: A =   8353.98013  B =     77.67413  C =     76.99733 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797924827E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:   -30.94876900795150   -3.09488e+01   2.36817e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -156.15765926846348   -1.25209e+02   2.70182e-01 
   @DF-RHF iter   2:  -290.16993765417334   -1.34012e+02   1.56648e-01 DIIS
   @DF-RHF iter   3:  -295.13458286095533   -4.96465e+00   3.32404e-02 DIIS
   @DF-RHF iter   4:  -296.67754644576547   -1.54296e+00   8.01225e-03 DIIS
   @DF-RHF iter   5:  -296.72236920177329   -4.48228e-02   1.60088e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72510861627120   -2.73941e-03   1.52532e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72510911818745   -5.01916e-07   5.80609e-09 SOSCF, nmicro = 7
   @DF-RHF iter   8:  -296.72510911818745    0.00000e+00   4.55939e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.433394     2Ap    -5.281814     3Ap    -5.281749  
       1App   -5.281746     4Ap    -1.975326     5Ap    -1.975304  
       2App   -1.975301     3App   -1.975234     6Ap    -1.975234  
       7Ap    -0.580837     4App   -0.102460     8Ap    -0.102457  
       9Ap    -0.102345  

    Virtual:                                                              

      10Ap     0.149712    11Ap     0.210402    12Ap     0.226005  
      13Ap     0.293550     5App    0.296664    14Ap     0.301025  
      15Ap     0.348740    16Ap     0.391636    17Ap     0.421097  
      18Ap     0.453245     6App    0.461761    19Ap     0.536117  
      20Ap     0.559857     7App    0.578420    21Ap     0.602259  
      22Ap     0.657113    23Ap     0.673874     8App    0.690829  
      24Ap     0.714046     9App    0.758916    25Ap     0.768629  
      26Ap     0.811693    27Ap     0.824539    10App    0.824893  
      28Ap     0.847096    29Ap     0.850506    11App    0.892857  
      30Ap     0.892857    12App    0.892871    31Ap     0.892881  
      32Ap     0.893309    13App    0.917030    33Ap     0.966158  
      34Ap     0.997156    35Ap     1.050971    36Ap     1.148888  
      37Ap     1.167055    38Ap     1.294151    39Ap     1.336526  
      14App    1.581516    40Ap     1.648673    41Ap     1.729658  
      42Ap     1.756295    43Ap     1.803171    44Ap     1.812402  
      45Ap     1.843355    46Ap     1.913442    15App    1.999113  
      47Ap     2.003466    16App    2.120407    48Ap     2.121697  
      17App    2.129720    49Ap     2.144755    18App    2.207154  
      19App    2.239772    50Ap     2.245890    20App    2.266383  
      51Ap     2.278105    52Ap     2.330446    21App    2.355326  
      53Ap     2.397226    54Ap     2.413859    55Ap     2.431573  
      22App    2.455459    56Ap     2.485439    23App    2.517008  
      57Ap     2.637800    58Ap     2.697246    59Ap     2.717423  
      24App    2.752468    60Ap     2.777793    61Ap     2.897207  
      25App    2.905856    26App    2.921590    62Ap     2.997170  
      63Ap     3.021044    64Ap     3.109640    27App    3.173387  
      65Ap     3.190142    66Ap     3.224932    67Ap     3.276532  
      68Ap     3.309536    69Ap     3.410388    70Ap     3.489954  
      28App    3.501392    71Ap     3.558293    72Ap     3.636664  
      73Ap     3.936002    29App    3.984152    30App    4.006528  
      31App    4.055007    32App    4.100750    33App    4.148122  
      34App    4.170128    35App    4.273806    74Ap     4.311054  
      75Ap     4.336713    36App    4.410666    76Ap     4.429902  
      37App    4.433716    77Ap     4.491469    78Ap     4.659326  
      79Ap     4.818989    80Ap     4.921726    81Ap     5.044962  
      82Ap     5.087636    38App    5.227626    83Ap     5.254846  
      84Ap     5.465028    85Ap     5.874038    86Ap     6.249347  
      87Ap     6.262568    88Ap     6.366630    89Ap     6.388405  
      39App   19.429478    90Ap    19.429666    91Ap    19.436127  
      92Ap    19.497168    93Ap    19.721825    94Ap    26.722698  
      95Ap    26.876990    96Ap    26.977004    97Ap    56.641356  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72510911818745

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3638174804073060
    Two-Electron Energy =                 228.6387083622198588
    Total Energy =                       -296.7251091181874472


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = -1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.354655579373     6.691064246826     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27866  B =      0.00259  C =      0.00257 [cm^-1]
  Rotational constants: A =   8353.98013  B =     77.67413  C =     76.99733 [MHz]
  Nuclear repulsion =    0.000000000000000

  Charge       = -1
  Multiplicity = 1
  Electrons    = 26
  Nalpha       = 13
  Nbeta        = 13

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      13      13      13       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5072862932E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -296.72961967636786   -2.96730e+02   1.26782e-03 
   @DF-RHF iter   1:  -296.74256156618560   -1.29419e-02   1.70510e-04 
   @DF-RHF iter   2:  -296.74369485632758   -1.13329e-03   5.16525e-05 DIIS
   @DF-RHF iter   3:  -296.74384128746590   -1.46431e-04   9.24310e-06 DIIS
   @DF-RHF iter   4:  -296.74384381776287   -2.53030e-06   2.80190e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74384400858628   -1.90823e-07   9.39963e-10 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74384400858628    0.00000e+00   9.37402e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap    -7.465398     2Ap    -5.313581     3Ap    -5.313580  
       1App   -5.313580     4Ap    -2.007480     5Ap    -2.007479  
       2App   -2.007479     6Ap    -2.007477     3App   -2.007477  
       7Ap    -0.608273     4App   -0.126610     8Ap    -0.126609  
       9Ap    -0.126594  

    Virtual:                                                              

      10Ap     0.099668    11Ap     0.140819    12Ap     0.151832  
      13Ap     0.181139     5App    0.181900    14Ap     0.187799  
       6App    0.189809    15Ap     0.202411    16Ap     0.208417  
      17Ap     0.212375    18Ap     0.226851     7App    0.246139  
      19Ap     0.263595     8App    0.264323    20Ap     0.274402  
      21Ap     0.289042    22Ap     0.292140    23Ap     0.304646  
       9App    0.312806    24Ap     0.313400    10App    0.318786  
      25Ap     0.334618    26Ap     0.343173    11App    0.344494  
      27Ap     0.345613    12App    0.353757    28Ap     0.361822  
      13App    0.365750    29Ap     0.369962    30Ap     0.388343  
      31Ap     0.393333    32Ap     0.401554    14App    0.404742  
      33Ap     0.426641    34Ap     0.430673    15App    0.430899  
      16App    0.432815    35Ap     0.433223    36Ap     0.453563  
      17App    0.466075    37Ap     0.479157    38Ap     0.482083  
      18App    0.490134    39Ap     0.498996    40Ap     0.509719  
      19App    0.523175    41Ap     0.524108    42Ap     0.536562  
      20App    0.538960    43Ap     0.541316    21App    0.549604  
      44Ap     0.555092    22App    0.562453    45Ap     0.564384  
      46Ap     0.573373    47Ap     0.582015    48Ap     0.603884  
      49Ap     0.615008    23App    0.623497    50Ap     0.631809  
      51Ap     0.639654    24App    0.661154    52Ap     0.667950  
      53Ap     0.677041    54Ap     0.683886    25App    0.700600  
      55Ap     0.710365    26App    0.710474    27App    0.715683  
      56Ap     0.717989    28App    0.721498    57Ap     0.727343  
      58Ap     0.733694    29App    0.745133    59Ap     0.748376  
      60Ap     0.756825    30App    0.760738    61Ap     0.772403  
      62Ap     0.779460    31App    0.781002    63Ap     0.797436  
      64Ap     0.820694    65Ap     0.842056    32App    0.845495  
      66Ap     0.862771    67Ap     0.871932    68Ap     0.877586  
      33App    0.892219    69Ap     0.900377    34App    0.904814  
      70Ap     0.946966    71Ap     0.953877    35App    0.974758  
      72Ap     0.980655    73Ap     0.997697    74Ap     1.008458  
      75Ap     1.036583    76Ap     1.073790    77Ap     1.080047  
      78Ap     1.104449    36App    1.112425    79Ap     1.169538  
      80Ap     1.211814    81Ap     1.289281    37App    1.309067  
      82Ap     1.332815    38App    1.362901    83Ap     1.370955  
      84Ap     1.384712    39App    1.386578    85Ap     1.386579  
      40App    1.386588    86Ap     1.386856    41App    1.386857  
      87Ap     1.393748    42App    1.403602    88Ap     1.411291  
      89Ap     1.412651    43App    1.436619    90Ap     1.449240  
      91Ap     1.468586    44App    1.476236    92Ap     1.478376  
      45App    1.481915    93Ap     1.496451    46App    1.510594  
      94Ap     1.512812    95Ap     1.556380    96Ap     1.567577  
      47App    1.570523    97Ap     1.580544    48App    1.597354  
      98Ap     1.603657    99Ap     1.629651   100Ap     1.634532  
      49App    1.636947    50App    1.659857   101Ap     1.668642  
     102Ap     1.688706    51App    1.691425   103Ap     1.693982  
      52App    1.697051   104Ap     1.699441   105Ap     1.708507  
     106Ap     1.725721    53App    1.729497   107Ap     1.740877  
     108Ap     1.759777    54App    1.781674   109Ap     1.798494  
     110Ap     1.811226   111Ap     1.833990   112Ap     1.846555  
      55App    1.880994   113Ap     1.883279   114Ap     1.906062  
      56App    1.918356   115Ap     1.930871    57App    2.002413  
     116Ap     2.019064    58App    2.028282   117Ap     2.028477  
      59App    2.035378   118Ap     2.041560   119Ap     2.049891  
     120Ap     2.061337   121Ap     2.120340    60App    2.139669  
     122Ap     2.148474   123Ap     2.204864    61App    2.214483  
     124Ap     2.229482    62App    2.249254   125Ap     2.358833  
     126Ap     2.379996    63App    2.445433   127Ap     2.448115  
      64App    2.459039   128Ap     2.482010   129Ap     2.542257  
     130Ap     2.564613   131Ap     2.587785    65App    2.664325  
     132Ap     2.676949    66App    2.740750   133Ap     2.773706  
     134Ap     2.844225   135Ap     2.926960   136Ap     2.957153  
     137Ap     3.118611   138Ap     3.167830   139Ap     3.175887  
     140Ap     3.293436   141Ap     3.327491   142Ap     3.530380  
     143Ap     3.581905    67App    3.690715   144Ap     3.720280  
      68App    3.748548   145Ap     3.748549    69App    3.748550  
     146Ap     3.748605    70App    3.748648   147Ap     3.749239  
     148Ap     3.754604    71App    3.769066    72App    3.819816  
      73App    3.890063   149Ap     3.894410    74App    3.928006  
      75App    3.937316   150Ap     3.957044    76App    3.963892  
      77App    3.982292   151Ap     4.018753    78App    4.082797  
      79App    4.089323   152Ap     4.092455   153Ap     4.110294  
     154Ap     4.127159   155Ap     4.190031   156Ap     4.229356  
      80App    4.240835   157Ap     4.257684   158Ap     4.284557  
     159Ap     4.306430    81App    4.311876    82App    4.384474  
     160Ap     4.393319    83App    4.422939   161Ap     4.441265  
      84App    4.456857   162Ap     4.467213   163Ap     4.514078  
      85App    4.548521   164Ap     4.550181   165Ap     4.604047  
     166Ap     4.648470    86App    4.651537    87App    4.655741  
     167Ap     4.671221    88App    4.688220   168Ap     4.696779  
      89App    4.722372   169Ap     4.734507    90App    4.756064  
      91App    4.764478   170Ap     4.773822   171Ap     4.795583  
     172Ap     4.806960    92App    4.850241   173Ap     4.850456  
     174Ap     4.860333    93App    4.869892    94App    4.891264  
     175Ap     4.901279    95App    4.905803    96App    4.914238  
     176Ap     4.928634   177Ap     4.930138    97App    4.940731  
     178Ap     4.945204   179Ap     4.953542    98App    4.953617  
      99App    4.982013   180Ap     5.000678   181Ap     5.035965  
     182Ap     5.042427   100App    5.076850   183Ap     5.080294  
     184Ap     5.093766   101App    5.120300   185Ap     5.144615  
     102App    5.183541   186Ap     5.190840   187Ap     5.249306  
     188Ap     5.252208   103App    5.287274   189Ap     5.300071  
     190Ap     5.328511   191Ap     5.369782   192Ap     5.440711  
     193Ap     5.472486   104App    5.496986   194Ap     5.503207  
     195Ap     5.555252   196Ap     5.584632   197Ap     5.623273  
     198Ap     5.690299   199Ap     5.793448   200Ap     5.848487  
     201Ap     5.875144   202Ap     5.917947   203Ap     5.954143  
     105App    5.982597   204Ap     6.085269   106App    6.099857  
     205Ap     6.212574   206Ap     6.225431   107App    6.248474  
     108App    6.328161   207Ap     6.363523   109App    6.396374  
     110App    6.464442   111App    6.498950   208Ap     6.499019  
     112App    6.536160   209Ap     6.574254   113App    6.622343  
     210Ap     6.634017   114App    6.774930   211Ap     6.782162  
     212Ap     6.803690   115App    6.814274   213Ap     6.948230  
     214Ap     6.991386   116App    7.073155   215Ap     7.125160  
     216Ap     7.147857   117App    7.226540   118App    7.320938  
     217Ap     7.333241   119App    7.349152   120App    7.394808  
     121App    7.441103   122App    7.446282   218Ap     7.469988  
     123App    7.540167   124App    7.587948   219Ap     7.614515  
     220Ap     7.697185   125App    7.757060   221Ap     7.857951  
     126App    7.908694   222Ap     7.931448   223Ap     7.970003  
     224Ap     8.067083   225Ap     8.120001   226Ap     8.189122  
     227Ap     8.343811   228Ap     8.393493   229Ap     8.705528  
     230Ap     8.756732   231Ap     8.842319   232Ap     8.882846  
     233Ap     8.948706   234Ap     9.462995   235Ap     9.484713  
     236Ap     9.536615   237Ap     9.593935   238Ap     9.822870  
     239Ap     9.856043   240Ap    11.490203   241Ap    11.688888  
     242Ap    14.965170   243Ap    15.002484   244Ap    15.368184  
     127App   35.494880   245Ap    35.497853   246Ap    35.526308  
     247Ap    43.715455   248Ap    67.388104   249Ap    67.569533  
     250Ap    94.713408   251Ap    94.781365   252Ap    95.249285  
     253Ap   118.943086  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [     9,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74384400858628

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6244545299471156
    Two-Electron Energy =                 227.8806105213608930
    Total Energy =                       -296.7438440085862226



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:  -111.2414      Y:   316.1070      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:   115.6920      Y:  -328.7537      Z:     0.0000

  Dipole Moment: [e a0]
     X:     4.4506      Y:   -12.6467      Z:     0.0000     Total:    13.4070

  Dipole Moment: [D]
     X:    11.3124      Y:   -32.1448      Z:     0.0000     Total:    34.0772


*** tstop() called on g1 at Wed Mar 13 13:28:49 2019
Module time:
	user time   =      74.29 seconds =       1.24 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =         29 seconds =       0.48 minutes
Total time:
	user time   =    8729.70 seconds =     145.50 minutes
	system time =      96.52 seconds =       1.61 minutes
	total time  =       3114 seconds =      51.90 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:28:49 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      13      13     367     367       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -296.7438440085862794 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2115678059187250 [Eh]
	 Opposite-Spin Energy      =      -0.3799893703096244 [Eh]
	 Correlation Energy        =      -0.5915571762283494 [Eh]
	 Total Energy              =    -297.3354011848146570 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705226019729083 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4559872443715492 [Eh]
	 SCS Correlation Energy    =      -0.5265098463444576 [Eh]
	 SCS Total Energy          =    -297.2703538549307609 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:28:53 2019
Module time:
	user time   =       9.68 seconds =       0.16 minutes
	system time =       0.29 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8739.38 seconds =     145.66 minutes
	system time =      96.82 seconds =       1.61 minutes
	total time  =       3118 seconds =      51.97 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33540118481466)

       N-Body: Computing complex (2/2) with fragments (1,) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:28:53 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -2.354655579373     6.691064246826     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27866  B =      0.00259  C =      0.00257 [cm^-1]
  Rotational constants: A =   8353.98013  B =     77.67413  C =     76.99733 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797924827E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -241.09127080223450   -2.41091e+02   8.26423e-02 
   @DF-RHF iter   1:  -243.22959518466712   -2.13832e+00   1.03470e-02 
   @DF-RHF iter   2:  -243.36106748907781   -1.31472e-01   4.21577e-03 DIIS
   @DF-RHF iter   3:  -243.38496554696781   -2.38981e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38723362934309   -2.26808e-03   2.55717e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38741010592128   -1.76477e-04   8.29860e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38741010776749   -1.84622e-09   4.59846e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792119     3Ap   -15.791974  
       4Ap   -11.601080     5Ap   -11.447496     6Ap    -1.525463  
       7Ap    -1.389839     8Ap    -1.375726     9Ap    -1.136077  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940647  
      13Ap    -0.865171    14Ap    -0.861588     1App   -0.827973  
      15Ap    -0.801286     2App   -0.746796    16Ap    -0.727889  
       3App   -0.623850     4App   -0.594415  

    Virtual:                                                              

      17Ap    -0.014651     5App    0.006777    18Ap     0.023025  
      19Ap     0.026041    20Ap     0.054295    21Ap     0.074543  
      22Ap     0.088031    23Ap     0.115066     6App    0.116608  
      24Ap     0.120982    25Ap     0.173407    26Ap     0.176979  
       7App    0.177352    27Ap     0.187587    28Ap     0.222543  
      29Ap     0.314223    30Ap     0.324645    31Ap     0.368684  
       8App    0.470427    32Ap     0.496674    33Ap     0.519229  
       9App    0.533818    34Ap     0.545041    35Ap     0.564728  
      36Ap     0.574668    37Ap     0.696925    38Ap     0.701360  
      10App    0.723508    39Ap     0.724478    40Ap     0.742660  
      41Ap     0.775804    42Ap     0.787384    11App    0.817742  
      12App    0.839295    43Ap     0.857964    44Ap     0.884609  
      45Ap     0.904520    13App    0.927060    46Ap     0.935035  
      47Ap     0.945432    48Ap     0.993779    49Ap     0.994174  
      14App    0.994236    15App    0.995700    50Ap     0.995702  
      51Ap     1.093862    16App    1.096872    52Ap     1.096953  
      53Ap     1.106465    54Ap     1.119422    55Ap     1.194992  
      17App    1.219654    18App    1.288362    56Ap     1.296699  
      19App    1.300196    20App    1.378068    21App    1.397810  
      57Ap     1.404413    58Ap     1.433911    59Ap     1.514936  
      22App    1.618360    23App    1.666594    60Ap     1.743743  
      61Ap     1.785203    24App    1.849555    62Ap     1.882321  
      25App    1.891279    63Ap     1.927363    26App    1.939906  
      64Ap     1.951803    65Ap     1.975882    66Ap     2.000966  
      67Ap     2.012884    27App    2.066013    68Ap     2.093298  
      69Ap     2.106237    70Ap     2.164367    71Ap     2.269457  
      72Ap     2.330397    73Ap     2.415071    28App    2.423634  
      74Ap     2.430816    75Ap     2.500264    76Ap     2.561434  
      29App    2.595255    77Ap     2.629920    30App    2.652800  
      31App    2.686290    32App    2.778283    78Ap     2.801479  
      33App    2.927552    34App    2.972886    79Ap     3.067596  
      35App    3.115647    80Ap     3.138223    81Ap     3.164567  
      82Ap     3.182225    83Ap     3.257598    84Ap     3.338315  
      85Ap     3.386059    86Ap     3.419373    87Ap     3.808595  
      88Ap     3.872631    36App    7.745940    89Ap     7.745958  
      90Ap     7.748352    91Ap     9.161893    92Ap    10.177522  
      93Ap    10.177579    37App   10.177588    38App   10.177872  
      94Ap    10.177872    39App   53.960387    95Ap    53.960668  
      96Ap    53.971425    97Ap   128.345988  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38741010776749

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388053776624474
    Two-Electron Energy =                 266.1083633855675998
    Total Energy =                       -243.3874101077674936


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //                SCF                //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: ANONYMOUSB601879B
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line   144 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 2, 5, 8            entry N          line   181 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    14 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 
    atoms 14                 entry I          line  2463 (ECP: line  3806) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 1, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)          -2.354655579373     6.691064246826     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27866  B =      0.00259  C =      0.00257 [cm^-1]
  Rotational constants: A =   8353.98013  B =     77.67413  C =     76.99733 [MHz]
  Nuclear repulsion =  192.443031884327354

  Charge       = 1
  Multiplicity = 1
  Electrons    = 40
  Nalpha       = 20
  Nbeta        = 20

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is READ.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: ANONYMOUSB601879B
    Blend: DEF2-TZVPPD
    Number of shells: 140
    Number of basis function: 380
    Number of Cartesian functions: 428
    Spherical Harmonics?: true
    Max angular momentum: 3

  Core potential: ANONYMOUSB601879B
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvpp-jkfit.gbs 

  Reading orbitals from file 180, no projection.


  Computing basis projection from DEF2-SVP to ANONYMOUSB601879B

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'       253     253       0       0       0       0
     A"       127     127       0       0       0       0
   -------------------------------------------------------
    Total     380     380      20      20      20       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 1.5072862932E-05.
  Using Symmetric Orthogonalization.

  SCF Guess: Orbitals guess was supplied from a previous computation.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -243.52217129444904   -2.43522e+02   1.33572e-02 
   @DF-RHF iter   1:  -243.66289521076254   -1.40724e-01   4.22435e-04 
   @DF-RHF iter   2:  -243.66383127833609   -9.36068e-04   7.48505e-05 DIIS
   @DF-RHF iter   3:  -243.66389498709043   -6.37088e-05   2.75857e-05 DIIS
   @DF-RHF iter   4:  -243.66390445574842   -9.46866e-06   7.09549e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66390547873758   -1.02299e-06   1.54910e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66390547873766   -8.52651e-14   1.00505e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

    Orbital Energies [Eh]
    ---------------------

    Doubly Occupied:                                                      

       1Ap   -15.789513     2Ap   -15.789430     3Ap   -15.787254  
       4Ap   -11.595720     5Ap   -11.440113     6Ap    -1.535205  
       7Ap    -1.400468     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976963    12Ap    -0.938346  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797592     2App   -0.745549    16Ap    -0.727185  
       3App   -0.622278     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084824    18Ap    -0.056268    19Ap    -0.052940  
      20Ap    -0.031602     5App   -0.029312    21Ap    -0.020974  
      22Ap    -0.012770     6App   -0.012256    23Ap    -0.008669  
      24Ap    -0.002272     7App    0.017177    25Ap     0.023737  
      26Ap     0.039550    27Ap     0.046294     8App    0.046699  
      28Ap     0.059557     9App    0.060266    10App    0.077973  
      29Ap     0.078908    30Ap     0.094959    31Ap     0.099678  
      11App    0.104774    32Ap     0.113966    33Ap     0.121607  
      12App    0.121744    13App    0.127275    34Ap     0.131200  
      35Ap     0.134137    36Ap     0.145043    14App    0.145448  
      15App    0.147942    37Ap     0.152713    38Ap     0.159420  
      39Ap     0.166641    40Ap     0.174981    41Ap     0.179157  
      16App    0.179218    17App    0.190344    42Ap     0.192150  
      43Ap     0.200702    44Ap     0.219991    45Ap     0.227226  
      18App    0.227274    46Ap     0.241273    19App    0.254389  
      47Ap     0.255017    48Ap     0.259857    20App    0.271014  
      49Ap     0.271030    50Ap     0.276336    51Ap     0.301194  
      21App    0.304944    52Ap     0.307076    53Ap     0.320737  
      54Ap     0.326392    22App    0.334735    23App    0.335298  
      55Ap     0.347817    56Ap     0.353446    57Ap     0.363578  
      58Ap     0.374761    24App    0.378973    59Ap     0.378978  
      60Ap     0.396471    25App    0.405314    61Ap     0.406919  
      62Ap     0.417116    63Ap     0.427284    64Ap     0.435426  
      26App    0.440512    65Ap     0.442363    66Ap     0.460702  
      27App    0.472870    67Ap     0.477272    28App    0.510275  
      68Ap     0.513926    69Ap     0.528494    29App    0.539689  
      70Ap     0.555310    30App    0.558870    71Ap     0.575509  
      31App    0.597505    72Ap     0.602308    32App    0.607825  
      73Ap     0.618527    74Ap     0.628509    33App    0.630080  
      75Ap     0.635689    76Ap     0.639259    34App    0.640636  
      77Ap     0.644147    35App    0.650264    78Ap     0.655024  
      79Ap     0.687105    80Ap     0.701165    81Ap     0.719023  
      36App    0.739514    82Ap     0.740396    37App    0.757389  
      83Ap     0.761944    84Ap     0.773762    85Ap     0.780639  
      38App    0.784997    86Ap     0.798662    87Ap     0.817634  
      88Ap     0.853326    89Ap     0.879061    90Ap     0.884529  
      91Ap     0.921803    39App    0.927363    92Ap     0.942385  
      93Ap     0.956366    40App    0.960974    94Ap     0.973638  
      41App    0.980220    95Ap     0.998903    96Ap     1.016412  
      97Ap     1.040422    42App    1.054809    98Ap     1.059578  
      43App    1.065269    44App    1.088817    99Ap     1.103124  
      45App    1.110461   100Ap     1.128297   101Ap     1.136581  
      46App    1.165042   102Ap     1.172068   103Ap     1.197864  
      47App    1.204934   104Ap     1.222344    48App    1.238695  
     105Ap     1.280214    49App    1.286092   106Ap     1.298587  
     107Ap     1.332696    50App    1.366104   108Ap     1.367752  
     109Ap     1.376725   110Ap     1.402951   111Ap     1.443957  
     112Ap     1.460020   113Ap     1.496437    51App    1.508527  
     114Ap     1.512408    52App    1.547733   115Ap     1.567187  
     116Ap     1.597827   117Ap     1.618621   118Ap     1.632915  
      53App    1.639688   119Ap     1.664417    54App    1.677150  
      55App    1.713788   120Ap     1.734487   121Ap     1.842607  
      56App    1.849621    57App    1.875525   122Ap     1.878359  
      58App    1.887107    59App    1.887818   123Ap     1.888007  
     124Ap     1.888249    60App    1.888899   125Ap     1.888901  
      61App    1.892293   126Ap     1.892333   127Ap     1.923134  
     128Ap     1.928641   129Ap     1.943806    62App    1.978223  
     130Ap     1.987595   131Ap     1.992089   132Ap     2.001142  
     133Ap     2.039002   134Ap     2.098109    63App    2.174429  
      64App    2.222387   135Ap     2.222448    65App    2.227380  
     136Ap     2.231675   137Ap     2.237932   138Ap     2.251031  
     139Ap     2.301022   140Ap     2.382601   141Ap     2.406041  
     142Ap     2.445410   143Ap     2.528569    66App    2.546678  
      67App    2.601551   144Ap     2.622533    68App    2.688933  
     145Ap     2.744469   146Ap     2.799130   147Ap     2.825937  
     148Ap     2.876760    69App    2.883725   149Ap     2.898660  
     150Ap     2.925579   151Ap     2.970169    70App    2.991895  
      71App    3.001559   152Ap     3.026870   153Ap     3.043933  
     154Ap     3.064060    72App    3.064960    73App    3.137965  
     155Ap     3.156509    74App    3.157862    75App    3.186005  
     156Ap     3.205756   157Ap     3.237438   158Ap     3.261239  
      76App    3.282072   159Ap     3.282962    77App    3.294208  
      78App    3.299553   160Ap     3.302331    79App    3.325429  
     161Ap     3.331235    80App    3.350886   162Ap     3.360458  
     163Ap     3.414962   164Ap     3.425828   165Ap     3.463166  
      81App    3.486693    82App    3.521675   166Ap     3.544820  
     167Ap     3.565079   168Ap     3.585302    83App    3.589439  
      84App    3.628921   169Ap     3.637974    85App    3.657271  
     170Ap     3.664256   171Ap     3.691504    86App    3.735201  
     172Ap     3.739774   173Ap     3.799913    87App    3.822344  
     174Ap     3.875823    88App    3.901434   175Ap     3.930025  
      89App    3.932372   176Ap     3.946507    90App    4.017823  
     177Ap     4.034916    91App    4.042453   178Ap     4.047966  
     179Ap     4.090727   180Ap     4.103777    92App    4.124385  
     181Ap     4.135352    93App    4.179246   182Ap     4.203297  
      94App    4.206250    95App    4.215259   183Ap     4.219706  
     184Ap     4.235195    96App    4.239544   185Ap     4.272397  
      97App    4.288067   186Ap     4.306584    98App    4.344839  
     187Ap     4.358120    99App    4.387051   188Ap     4.428705  
     189Ap     4.430298   100App    4.453892   190Ap     4.463822  
     191Ap     4.504024   192Ap     4.530238   193Ap     4.560277  
     194Ap     4.577166   195Ap     4.605295   196Ap     4.627241  
     101App    4.670899   197Ap     4.712724   198Ap     4.821663  
     199Ap     4.866977   200Ap     4.917051   201Ap     4.940958  
     202Ap     4.942656   102App    4.963791   103App    4.981293  
     203Ap     4.990254   104App    5.013933   204Ap     5.026763  
     105App    5.039683   106App    5.074261   205Ap     5.108391  
     107App    5.142435   108App    5.201913   206Ap     5.241350  
     109App    5.270776   207Ap     5.271772   208Ap     5.335834  
     209Ap     5.384066   110App    5.393276   111App    5.398868  
     210Ap     5.455974   211Ap     5.495376   112App    5.515845  
     212Ap     5.554648   213Ap     5.565949   113App    5.571093  
     114App    5.610203   214Ap     5.632619   215Ap     5.671726  
     115App    5.744009   216Ap     5.772946   116App    5.795051  
     217Ap     5.818754   117App    5.850842   118App    5.866645  
     218Ap     5.883832   219Ap     5.939665   220Ap     5.988001  
     119App    6.012865   221Ap     6.032290   120App    6.085110  
     222Ap     6.105542   223Ap     6.149693   224Ap     6.168403  
     225Ap     6.315496   226Ap     6.440632   227Ap     6.598203  
     228Ap     6.734087   229Ap     6.813120   230Ap     6.968454  
     231Ap     7.047646   232Ap     7.123588   233Ap     7.162527  
     234Ap     7.318454   121App   10.050256   235Ap    10.054166  
     236Ap    10.088607   122App   10.111389   123App   10.111486  
     237Ap    10.111506   238Ap    10.111685   124App   10.111722  
     239Ap    10.111733   240Ap    10.116585   125App   12.588768  
     241Ap    12.589165   126App   12.594406   242Ap    12.599769  
     243Ap    12.613406   244Ap    16.908743   245Ap    24.412020  
     246Ap    24.734114   247Ap    34.008072   248Ap    34.076044  
     249Ap    34.521680   127App   84.041861   250Ap    84.045346  
     251Ap    84.078811   252Ap    88.083018   253Ap   288.896649  

    Final Occupation by Irrep:
             Ap   App 
    DOCC [    16,    4 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66390547873766

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988592862337100
    Two-Electron Energy =                 266.3919219231686952
    Total Energy =                       -243.6639054787376608



Properties will be evaluated at   0.000000,   0.000000,   0.000000 [a0]

Properties computed using the SCF density matrix

  Nuclear Dipole Moment: [e a0]
     X:    -0.0000      Y:     0.0000      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4305      Z:     0.0000     Total:     1.4308


*** tstop() called on g1 at Wed Mar 13 13:29:21 2019
Module time:
	user time   =      82.94 seconds =       1.38 minutes
	system time =       0.72 seconds =       0.01 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =    8822.33 seconds =     147.04 minutes
	system time =      97.54 seconds =       1.63 minutes
	total time  =       3146 seconds =      52.43 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:29:21 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //               DFMP2               //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: (ANONYMOUSB601879B AUX)
    Role: RIFIT
    Keyword: DF_BASIS_MP2
    atoms 1, 10              entry C          line   223 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 2, 5, 8            entry N          line   278 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    22 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 
    atoms 14                 entry I          line  3812 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-tzvppd-ri.gbs 

	 --------------------------------------------------------
	                          DF-MP2                         
	      2nd-Order Density-Fitted Moller-Plesset Theory     
	              RMP2 Wavefunction,   4 Threads             
	                                                         
	        Rob Parrish, Justin Turney, Andy Simmonett,      
	           Ed Hohenstein, and C. David Sherrill          
	 --------------------------------------------------------

   => Auxiliary Basis Set <=

  Basis Set: (ANONYMOUSB601879B AUX)
    Blend: DEF2-TZVPPD-RI
    Number of shells: 276
    Number of basis function: 972
    Number of Cartesian functions: 1219
    Spherical Harmonics?: true
    Max angular momentum: 5

	 --------------------------------------------------------
	                 NBF =   380, NAUX =   972
	 --------------------------------------------------------
	   CLASS    FOCC     OCC    AOCC    AVIR     VIR    FVIR
	   PAIRS       0      20      20     360     360       0
	 --------------------------------------------------------

	-----------------------------------------------------------
	 ==================> DF-MP2 Energies <==================== 
	-----------------------------------------------------------
	 Reference Energy          =    -243.6639054787376608 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392687214531142 [Eh]
	 Opposite-Spin Energy      =      -0.8066890782066030 [Eh]
	 Correlation Energy        =      -1.0459577996597171 [Eh]
	 Total Energy              =    -244.7098632783973642 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797562404843714 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680268938479235 [Eh]
	 SCS Correlation Energy    =      -1.0477831343322950 [Eh]
	 SCS Total Energy          =    -244.7116886130699527 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:29:25 2019
Module time:
	user time   =      10.67 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8833.00 seconds =     147.22 minutes
	system time =      97.88 seconds =       1.63 minutes
	total time  =       3150 seconds =      52.50 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70986327839736)

   ==> N-Body: Now computing 2-body complexes <==


       N-Body: Computing complex (1/1) with fragments (1, 2) in the basis of fragments (1, 2).


*** tstart() called on g1
*** at Wed Mar 13 13:29:25 2019


  //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
  //     Guess SCF, DEF2-SVP Basis     //
  //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

   => Loading Basis Set <=

    Name: DEF2-SVP
    Role: ORBITAL
    Keyword: BASIS
    atoms 1, 10              entry C          line    90 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 2, 5, 8            entry N          line   110 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    15 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 
    atoms 14                 entry I          line  1687 (ECP: line  2788) file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp.gbs 

    !!!  WARNING: ECP capability is in beta. Please check occupations closely.  !!!


         ---------------------------------------------------------
                           SCF Castup computation                  
         ---------------------------------------------------------
                                   SCF
            by Justin Turney, Rob Parrish, Andy Simmonett
                             and Daniel Smith
                              RHF Reference
                        4 Threads,    953 MiB Core
         ---------------------------------------------------------

  ==> Geometry <==

    Molecular point group: cs
    Full point group: Cs

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I           -2.354655579373     6.691064246826     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.27866  B =      0.00259  C =      0.00257 [cm^-1]
  Rotational constants: A =   8353.98013  B =     77.67413  C =     76.99733 [MHz]
  Nuclear repulsion =  270.610012592114970

  Charge       = 0
  Multiplicity = 1
  Electrons    = 66
  Nalpha       = 33
  Nbeta        = 33

  ==> Algorithm <==

  SCF Algorithm Type is DF.
  DIIS enabled.
  MOM disabled.
  Fractional occupation disabled.
  Guess Type is SAD.
  Energy threshold   = 1.00e-08
  Density threshold  = 1.00e-08
  Integral threshold = 0.00e+00

  ==> Primary Basis <==

  Basis Set: DEF2-SVP
    Blend: DEF2-SVP
    Number of shells: 64
    Number of basis function: 136
    Number of Cartesian functions: 143
    Spherical Harmonics?: true
    Max angular momentum: 2

  Core potential: DEF2-SVP
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (DEF2-SVP AUX)
    Role: JKFIT
    Keyword: DF_BASIS_SCF
    atoms 1, 10              entry C          line   203 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 2, 5, 8            entry N          line   263 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 3-4, 6-7, 9, 11-13 entry H          line    23 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 
    atoms 14                 entry I          line  4985 file /home/mirna.damergi1/yes/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs 

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A'        97      97       0       0       0       0
     A"        39      39       0       0       0       0
   -------------------------------------------------------
    Total     136     136      33      33      33       0
   -------------------------------------------------------

  ==> Integral Setup <==

  ==> DiskDFJK: Density-Fitted J/K Matrices <==

    J tasked:                  Yes
    K tasked:                  Yes
    wK tasked:                  No
    OpenMP threads:              4
    Integrals threads:           4
    Memory (MB):               715
    Algorithm:                Core
    Integral Cache:           NONE
    Schwarz Cutoff:          1E-12
    Fitting Condition:       1E-12

   => Auxiliary Basis Set <=

  Basis Set: (DEF2-SVP AUX)
    Blend: DEF2-SVP-JKFIT
    Number of shells: 219
    Number of basis function: 743
    Number of Cartesian functions: 926
    Spherical Harmonics?: true
    Max angular momentum: 5

  Minimum eigenvalue in the overlap matrix is 2.7797924827E-03.
  Using Symmetric Orthogonalization.

  SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|

   @DF-RHF iter   0:  -288.39588918170290   -2.88396e+02   2.45522e-01 
   @DF-RHF iter   1:  -419.27166203997393   -1.30876e+02   2.48600e-01 
   @DF-RHF iter   2:  -411.64782827118563    7.62383e+00   2.06257e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   3:  -499.46460023629567   -8.78168e+01   1.26788e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -430.37961120478377    6.90850e+01   8.34311e-02 DIIS
   @DF-RHF iter   5:  -381.77335437194483    4.86063e+01   1.62991e-01 DIIS
   @DF-RHF iter   6:  -382.36196601921341   -5.88612e-01   1.61069e-01 DIIS
   @DF-RHF iter   7:  -386.56147913715557   -4.19951e+00   1.53058e-01 DIIS
   @DF-RHF iter   8:  -386.84533154963293   -2.83852e-01   1.51526e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   9:  -509.48233308451552   -1.22637e+02   1.02108e-01 DIIS
   @DF-RHF iter  10:  -497.90906574881058    1.15733e+01   9.81693e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter  11:  -498.48470755187890   -5.75642e-01   9.74053e-02 DIIS
   @DF-RHF iter  12:  -388.70903442473895    1.09776e+02   1.51651e-01 DIIS
   @DF-RHF iter  13:  -391.03939355425382   -2.33036e+00   1.46917e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter  14:  -391.05776294282811   -1.83694e-02   1.47400e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter  15:  -424.59803803723798   -3.35403e+01   1.36140e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter  16:  -391.19228513549160    3.34058e+01   1.45084e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter  17:  -453.93061624644389   -6.27383e+01   1.20575e-01 DIIS
   @DF-RHF iter  18:  -390.02916338621645    6.39015e+01   1.47794e-01 DIIS
   @DF-RHF iter  19:  -390.02312912688529    6.03426e-03   1.48823e-01 DIIS
   @DF-RHF iter  20:  -390.02240355176156    7.25575e-04   1.47803e-01 DIIS
   @DF-RHF iter  21:  -390.02219680371519    2.06748e-04   1.47802e-01 DIIS
   @DF-RHF iter  22:  -390.02213004772005    6.67560e-05   1.48823e-01 DIIS
   @DF-RHF iter  23:  -390.02210849574431    2.15520e-05   1.47802e-01 DIIS
   @DF-RHF iter  24:  -390.02210154157814    6.95417e-06   1.48823e-01 DIIS
   @DF-RHF iter  25:  -390.02209929817701    2.24340e-06   1.48823e-01 DIIS
   @DF-RHF iter  26:  -390.02209857451464    7.23662e-07   1.46803e-01 DIIS
   @DF-RHF iter  27:  -390.02209834108623    2.33428e-07   1.48823e-01 DIIS
   @DF-RHF iter  28:  -390.02209826579076    7.52955e-08   1.48823e-01 DIIS
   @DF-RHF iter  29:  -390.02209824150333    2.42874e-08   1.47802e-01 DIIS
   @DF-RHF iter  30:  -390.02209823366860    7.83473e-09   1.47802e-01 DIIS
   @DF-RHF iter  31:  -390.02209823114231    2.52629e-09   1.47802e-01 DIIS
   @DF-RHF iter  32:  -390.02209823032621    8.16101e-10   1.47802e-01 DIIS
   @DF-RHF iter  33:  -390.02209823006325    2.62958e-10   1.48823e-01 DIIS
   @DF-RHF iter  34:  -390.02209822997901    8.42419e-11   1.48823e-01 DIIS
   @DF-RHF iter  35:  -390.02209822995167    2.73417e-11   1.49865e-01 DIIS
   @DF-RHF iter  36:  -390.02209822994320    8.46967e-12   1.48823e-01 DIIS
   @DF-RHF iter  37:  -390.02209822994007    3.12639e-12   1.48823e-01 DIIS
   @DF-RHF iter  38:  -390.02209822993859    1.47793e-12   1.46803e-01 DIIS
   @DF-RHF iter  39:  -390.02209822993871   -1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter  40:  -390.02209822993888   -1.70530e-13   1.46803e-01 DIIS
   @DF-RHF iter  41:  -390.02209822993831    5.68434e-13   1.47802e-01 DIIS
   @DF-RHF iter  42:  -390.02209822993859   -2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter  43:  -390.02209822993876   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter  44:  -390.02209822993893   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter  45:  -390.02209822993848    4.54747e-13   1.48823e-01 DIIS
   @DF-RHF iter  46:  -390.02209822993899   -5.11591e-13   1.47802e-01 DIIS
   @DF-RHF iter  47:  -390.02209822993876    2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter  48:  -390.02209822993865    1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter  49:  -390.02209822993865    0.00000e+00   1.47802e-01 DIIS
   @DF-RHF iter  50:  -390.02209822993836    2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter  51:  -390.02209822993882   -4.54747e-13   1.48823e-01 DIIS
   @DF-RHF iter  52:  -390.02209822993876    5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter  53:  -390.02209822993905   -2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter  54:  -390.02209822993842    6.25278e-13   1.49865e-01 DIIS
   @DF-RHF iter  55:  -390.02209822993865   -2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter  56:  -390.02209822993882   -1.70530e-13   1.49865e-01 DIIS
   @DF-RHF iter  57:  -390.02209822993836    4.54747e-13   1.47802e-01 DIIS
   @DF-RHF iter  58:  -390.02209822993842   -5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter  59:  -390.02209822993842    0.00000e+00   1.48823e-01 DIIS
   @DF-RHF iter  60:  -390.02209822993893   -5.11591e-13   1.48823e-01 DIIS
   @DF-RHF iter  61:  -390.02209822993859    3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter  62:  -390.02209822993848    1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter  63:  -390.02209822993859   -1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter  64:  -390.02209822993859    0.00000e+00   1.49865e-01 DIIS
   @DF-RHF iter  65:  -390.02209822993916   -5.68434e-13   1.47802e-01 DIIS
   @DF-RHF iter  66:  -390.02209822993882    3.41061e-13   1.47802e-01 DIIS
   @DF-RHF iter  67:  -390.02209822993848    3.41061e-13   1.46803e-01 DIIS
   @DF-RHF iter  68:  -390.02209822993854   -5.68434e-14   1.49865e-01 DIIS
   @DF-RHF iter  69:  -390.02209822993871   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter  70:  -390.02209822993882   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter  71:  -390.02209822993836    4.54747e-13   1.47802e-01 DIIS
   @DF-RHF iter  72:  -390.02209822993848   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter  73:  -390.02209822993848    0.00000e+00   1.48823e-01 DIIS
   @DF-RHF iter  74:  -390.02209822993865   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter  75:  -390.02209822993825    3.97904e-13   1.47802e-01 DIIS
   @DF-RHF iter  76:  -390.02209822993859   -3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter  77:  -390.02209822993836    2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter  78:  -390.02209822993848   -1.13687e-13   1.46803e-01 DIIS
   @DF-RHF iter  79:  -390.02209822993842    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter  80:  -390.02209822993831    1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter  81:  -390.02209822993871   -3.97904e-13   1.47802e-01 DIIS
   @DF-RHF iter  82:  -390.02209822993848    2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter  83:  -390.02209822993865   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter  84:  -390.02209822993893   -2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter  85:  -390.02209822993871    2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter  86:  -390.02209822993882   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter  87:  -390.02209822993842    3.97904e-13   1.48823e-01 DIIS
   @DF-RHF iter  88:  -390.02209822993842    0.00000e+00   1.48823e-01 DIIS
   @DF-RHF iter  89:  -390.02209822993865   -2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter  90:  -390.02209822993842    2.27374e-13   1.46803e-01 DIIS
   @DF-RHF iter  91:  -390.02209822993854   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter  92:  -390.02209822993825    2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter  93:  -390.02209822993808    1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter  94:  -390.02209822993848   -3.97904e-13   1.48823e-01 DIIS
   @DF-RHF iter  95:  -390.02209822993831    1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter  96:  -390.02209822993893   -6.25278e-13   1.47802e-01 DIIS
   @DF-RHF iter  97:  -390.02209822993836    5.68434e-13   1.48823e-01 DIIS
   @DF-RHF iter  98:  -390.02209822993854   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter  99:  -390.02209822993871   -1.70530e-13   1.46803e-01 DIIS
   @DF-RHF iter 100:  -390.02209822993848    2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 101:  -390.02209822993888   -3.97904e-13   1.48823e-01 DIIS
   @DF-RHF iter 102:  -390.02209822993871    1.70530e-13   1.46803e-01 DIIS
   @DF-RHF iter 103:  -390.02209822993871    0.00000e+00   1.47802e-01 DIIS
   @DF-RHF iter 104:  -390.02209822993859    1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 105:  -390.02209822993848    1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 106:  -390.02209822993848    0.00000e+00   1.48823e-01 DIIS
   @DF-RHF iter 107:  -390.02209822993871   -2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 108:  -390.02209822993848    2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 109:  -390.02209822993825    2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 110:  -390.02209822993865   -3.97904e-13   1.48823e-01 DIIS
   @DF-RHF iter 111:  -390.02209822993848    1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 112:  -390.02209822993831    1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 113:  -390.02209822993893   -6.25278e-13   1.47802e-01 DIIS
   @DF-RHF iter 114:  -390.02209822993836    5.68434e-13   1.47802e-01 DIIS
   @DF-RHF iter 115:  -390.02209822993865   -2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter 116:  -390.02209822993859    5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 117:  -390.02209822993876   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 118:  -390.02209822993842    3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 119:  -390.02209822993859   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 120:  -390.02209822993882   -2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 121:  -390.02209822993888   -5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 122:  -390.02209822993825    6.25278e-13   1.47802e-01 DIIS
   @DF-RHF iter 123:  -390.02209822993871   -4.54747e-13   1.48823e-01 DIIS
   @DF-RHF iter 124:  -390.02209822993899   -2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter 125:  -390.02209822993848    5.11591e-13   1.47802e-01 DIIS
   @DF-RHF iter 126:  -390.02209822993882   -3.41061e-13   1.46803e-01 DIIS
   @DF-RHF iter 127:  -390.02209822993848    3.41061e-13   1.47802e-01 DIIS
   @DF-RHF iter 128:  -390.02209822993848    0.00000e+00   1.46803e-01 DIIS
   @DF-RHF iter 129:  -390.02209822993819    2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter 130:  -390.02209822993836   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 131:  -390.02209822993848   -1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 132:  -390.02209822993871   -2.27374e-13   1.46803e-01 DIIS
   @DF-RHF iter 133:  -390.02209822993888   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 134:  -390.02209822993882    5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 135:  -390.02209822993831    5.11591e-13   1.47802e-01 DIIS
   @DF-RHF iter 136:  -390.02209822993865   -3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 137:  -390.02209822993888   -2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 138:  -390.02209822993882    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 139:  -390.02209822993905   -2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 140:  -390.02209822993865    3.97904e-13   1.48823e-01 DIIS
   @DF-RHF iter 141:  -390.02209822993876   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 142:  -390.02209822993871    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 143:  -390.02209822993876   -5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 144:  -390.02209822993865    1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 145:  -390.02209822993848    1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 146:  -390.02209822993848    0.00000e+00   1.48823e-01 DIIS
   @DF-RHF iter 147:  -390.02209822993871   -2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 148:  -390.02209822993848    2.27374e-13   1.46803e-01 DIIS
   @DF-RHF iter 149:  -390.02209822993859   -1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 150:  -390.02209822993876   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 151:  -390.02209822993871    5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 152:  -390.02209822993854    1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 153:  -390.02209822993836    1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 154:  -390.02209822993910   -7.38964e-13   1.46803e-01 DIIS
   @DF-RHF iter 155:  -390.02209822993854    5.68434e-13   1.48823e-01 DIIS
   @DF-RHF iter 156:  -390.02209822993814    3.97904e-13   1.47802e-01 DIIS
   @DF-RHF iter 157:  -390.02209822993825   -1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 158:  -390.02209822993888   -6.25278e-13   1.48823e-01 DIIS
   @DF-RHF iter 159:  -390.02209822993882    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 160:  -390.02209822993865    1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 161:  -390.02209822993848    1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 162:  -390.02209822993859   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 163:  -390.02209822993848    1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 164:  -390.02209822993842    5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 165:  -390.02209822993871   -2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter 166:  -390.02209822993876   -5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 167:  -390.02209822993842    3.41061e-13   1.47802e-01 DIIS
   @DF-RHF iter 168:  -390.02209822993893   -5.11591e-13   1.48823e-01 DIIS
   @DF-RHF iter 169:  -390.02209822993882    1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 170:  -390.02209822993871    1.13687e-13   1.46803e-01 DIIS
   @DF-RHF iter 171:  -390.02209822993876   -5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 172:  -390.02209822993876    0.00000e+00   1.47802e-01 DIIS
   @DF-RHF iter 173:  -390.02209822993836    3.97904e-13   1.48823e-01 DIIS
   @DF-RHF iter 174:  -390.02209822993859   -2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 175:  -390.02209822993848    1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 176:  -390.02209822993871   -2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 177:  -390.02209822993865    5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 178:  -390.02209822993882   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 179:  -390.02209822993865    1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 180:  -390.02209822993842    2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 181:  -390.02209822993859   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 182:  -390.02209822993876   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 183:  -390.02209822993842    3.41061e-13   1.47802e-01 DIIS
   @DF-RHF iter 184:  -390.02209822993893   -5.11591e-13   1.47802e-01 DIIS
   @DF-RHF iter 185:  -390.02209822993859    3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 186:  -390.02209822993814    4.54747e-13   1.48823e-01 DIIS
   @DF-RHF iter 187:  -390.02209822993825   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 188:  -390.02209822993905   -7.95808e-13   1.47802e-01 DIIS
   @DF-RHF iter 189:  -390.02209822993825    7.95808e-13   1.38676e-01 DIIS
   @DF-RHF iter 190:  -390.02209822993854   -2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter 191:  -390.02209822993876   -2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 192:  -390.02209822993859    1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 193:  -390.02209822993876   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 194:  -390.02209822993848    2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter 195:  -390.02209822993842    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 196:  -390.02209822993865   -2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 197:  -390.02209822993859    5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 198:  -390.02209822993865   -5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 199:  -390.02209822993819    4.54747e-13   1.47802e-01 DIIS
   @DF-RHF iter 200:  -390.02209822993859   -3.97904e-13   1.48823e-01 DIIS
   @DF-RHF iter 201:  -390.02209822993831    2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter 202:  -390.02209822993848   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 203:  -390.02209822993871   -2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 204:  -390.02209822993888   -1.70530e-13   1.46803e-01 DIIS
   @DF-RHF iter 205:  -390.02209822993814    7.38964e-13   1.47802e-01 DIIS
   @DF-RHF iter 206:  -390.02209822993854   -3.97904e-13   1.48823e-01 DIIS
   @DF-RHF iter 207:  -390.02209822993825    2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter 208:  -390.02209822993865   -3.97904e-13   1.47802e-01 DIIS
   @DF-RHF iter 209:  -390.02209822993882   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 210:  -390.02209822993848    3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 211:  -390.02209822993797    5.11591e-13   1.46803e-01 DIIS
   @DF-RHF iter 212:  -390.02209822993848   -5.11591e-13   1.48823e-01 DIIS
   @DF-RHF iter 213:  -390.02209822993871   -2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 214:  -390.02209822993865    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 215:  -390.02209822993888   -2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 216:  -390.02209822993842    4.54747e-13   1.48823e-01 DIIS
   @DF-RHF iter 217:  -390.02209822993859   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 218:  -390.02209822993848    1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 219:  -390.02209822993814    3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 220:  -390.02209822993842   -2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter 221:  -390.02209822993876   -3.41061e-13   1.49865e-01 DIIS
   @DF-RHF iter 222:  -390.02209822993899   -2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 223:  -390.02209822993871    2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter 224:  -390.02209822993831    3.97904e-13   1.47802e-01 DIIS
   @DF-RHF iter 225:  -390.02209822993871   -3.97904e-13   1.47802e-01 DIIS
   @DF-RHF iter 226:  -390.02209822993819    5.11591e-13   1.48823e-01 DIIS
   @DF-RHF iter 227:  -390.02209822993893   -7.38964e-13   1.37452e-01 DIIS
   @DF-RHF iter 228:  -390.02209822993859    3.41061e-13   1.47802e-01 DIIS
   @DF-RHF iter 229:  -390.02209822993871   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 230:  -390.02209822993854    1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 231:  -390.02209822993859   -5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 232:  -390.02209822993871   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 233:  -390.02209822993825    4.54747e-13   1.48823e-01 DIIS
   @DF-RHF iter 234:  -390.02209822993842   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 235:  -390.02209822993893   -5.11591e-13   1.47802e-01 DIIS
   @DF-RHF iter 236:  -390.02209822993882    1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 237:  -390.02209822993910   -2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter 238:  -390.02209822993831    7.95808e-13   1.48823e-01 DIIS
   @DF-RHF iter 239:  -390.02209822993808    2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 240:  -390.02209822993871   -6.25278e-13   1.48823e-01 DIIS
   @DF-RHF iter 241:  -390.02209822993882   -1.13687e-13   1.46803e-01 DIIS
   @DF-RHF iter 242:  -390.02209822993876    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 243:  -390.02209822993871    5.68434e-14   1.50380e-01 DIIS
   @DF-RHF iter 244:  -390.02209822993859    1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 245:  -390.02209822993859    0.00000e+00   1.47802e-01 DIIS
   @DF-RHF iter 246:  -390.02209822993893   -3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 247:  -390.02209822993865    2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter 248:  -390.02209822993899   -3.41061e-13   1.47802e-01 DIIS
   @DF-RHF iter 249:  -390.02209822993859    3.97904e-13   1.46803e-01 DIIS
   @DF-RHF iter 250:  -390.02209822993865   -5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 251:  -390.02209822993871   -5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 252:  -390.02209822993842    2.84217e-13   1.46803e-01 DIIS
   @DF-RHF iter 253:  -390.02209822993831    1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 254:  -390.02209822993854   -2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 255:  -390.02209822993836    1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 256:  -390.02209822993848   -1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 257:  -390.02209822993842    5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 258:  -390.02209822993836    5.68434e-14   1.49865e-01 DIIS
   @DF-RHF iter 259:  -390.02209822993825    1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 260:  -390.02209822993802    2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 261:  -390.02209822993893   -9.09495e-13   1.47802e-01 DIIS
   @DF-RHF iter 262:  -390.02209822993848    4.54747e-13   1.49865e-01 DIIS
   @DF-RHF iter 263:  -390.02209822993922   -7.38964e-13   1.47802e-01 DIIS
   @DF-RHF iter 264:  -390.02209822993859    6.25278e-13   1.48823e-01 DIIS
   @DF-RHF iter 265:  -390.02209822993814    4.54747e-13   1.47802e-01 DIIS
   @DF-RHF iter 266:  -390.02209822993888   -7.38964e-13   1.47802e-01 DIIS
   @DF-RHF iter 267:  -390.02209822993859    2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter 268:  -390.02209822993865   -5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 269:  -390.02209822993825    3.97904e-13   1.47802e-01 DIIS
   @DF-RHF iter 270:  -390.02209822993859   -3.41061e-13   1.47802e-01 DIIS
   @DF-RHF iter 271:  -390.02209822993854    5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 272:  -390.02209822993859   -5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 273:  -390.02209822993854    5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 274:  -390.02209822993871   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 275:  -390.02209822993854    1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 276:  -390.02209822993836    1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 277:  -390.02209822993859   -2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 278:  -390.02209822993859    0.00000e+00   1.47802e-01 DIIS
   @DF-RHF iter 279:  -390.02209822993831    2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter 280:  -390.02209822993848   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 281:  -390.02209822993854   -5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 282:  -390.02209822993871   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 283:  -390.02209822993825    4.54747e-13   1.48823e-01 DIIS
   @DF-RHF iter 284:  -390.02209822993842   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 285:  -390.02209822993842    0.00000e+00   1.46803e-01 DIIS
   @DF-RHF iter 286:  -390.02209822993842    0.00000e+00   1.48823e-01 DIIS
   @DF-RHF iter 287:  -390.02209822993836    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 288:  -390.02209822993876   -3.97904e-13   1.47802e-01 DIIS
   @DF-RHF iter 289:  -390.02209822993848    2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter 290:  -390.02209822993842    5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 291:  -390.02209822993871   -2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter 292:  -390.02209822993876   -5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 293:  -390.02209822993859    1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 294:  -390.02209822993865   -5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 295:  -390.02209822993848    1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 296:  -390.02209822993842    5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 297:  -390.02209822993876   -3.41061e-13   1.47802e-01 DIIS
   @DF-RHF iter 298:  -390.02209822993848    2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter 299:  -390.02209822993842    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 300:  -390.02209822993899   -5.68434e-13   1.48823e-01 DIIS
   @DF-RHF iter 301:  -390.02209822993831    6.82121e-13   1.47802e-01 DIIS
   @DF-RHF iter 302:  -390.02209822993882   -5.11591e-13   1.48823e-01 DIIS
   @DF-RHF iter 303:  -390.02209822993825    5.68434e-13   1.48823e-01 DIIS
   @DF-RHF iter 304:  -390.02209822993859   -3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 305:  -390.02209822993836    2.27374e-13   1.46803e-01 DIIS
   @DF-RHF iter 306:  -390.02209822993819    1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 307:  -390.02209822993871   -5.11591e-13   1.48823e-01 DIIS
   @DF-RHF iter 308:  -390.02209822993848    2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 309:  -390.02209822993842    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 310:  -390.02209822993882   -3.97904e-13   1.47802e-01 DIIS
   @DF-RHF iter 311:  -390.02209822993848    3.41061e-13   1.47802e-01 DIIS
   @DF-RHF iter 312:  -390.02209822993859   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 313:  -390.02209822993893   -3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 314:  -390.02209822993836    5.68434e-13   1.47802e-01 DIIS
   @DF-RHF iter 315:  -390.02209822993882   -4.54747e-13   1.48823e-01 DIIS
   @DF-RHF iter 316:  -390.02209822993831    5.11591e-13   1.48823e-01 DIIS
   @DF-RHF iter 317:  -390.02209822993854   -2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 318:  -390.02209822993871   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 319:  -390.02209822993888   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 320:  -390.02209822993888    0.00000e+00   1.47802e-01 DIIS
   @DF-RHF iter 321:  -390.02209822993854    3.41061e-13   1.47802e-01 DIIS
   @DF-RHF iter 322:  -390.02209822993876   -2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 323:  -390.02209822993888   -1.13687e-13   1.44863e-01 DIIS
   @DF-RHF iter 324:  -390.02209822993871    1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 325:  -390.02209822993836    3.41061e-13   1.47802e-01 DIIS
   @DF-RHF iter 326:  -390.02209822993865   -2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter 327:  -390.02209822993882   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 328:  -390.02209822993825    5.68434e-13   1.48823e-01 DIIS
   @DF-RHF iter 329:  -390.02209822993871   -4.54747e-13   1.47802e-01 DIIS
   @DF-RHF iter 330:  -390.02209822993882   -1.13687e-13   1.46803e-01 DIIS
   @DF-RHF iter 331:  -390.02209822993854    2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter 332:  -390.02209822993848    5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 333:  -390.02209822993836    1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 334:  -390.02209822993882   -4.54747e-13   1.48823e-01 DIIS
   @DF-RHF iter 335:  -390.02209822993871    1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 336:  -390.02209822993848    2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 337:  -390.02209822993876   -2.84217e-13   1.46803e-01 DIIS
   @DF-RHF iter 338:  -390.02209822993854    2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 339:  -390.02209822993842    1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 340:  -390.02209822993859   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 341:  -390.02209822993836    2.27374e-13   1.46803e-01 DIIS
   @DF-RHF iter 342:  -390.02209822993865   -2.84217e-13   1.49865e-01 DIIS
   @DF-RHF iter 343:  -390.02209822993848    1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 344:  -390.02209822993819    2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter 345:  -390.02209822993871   -5.11591e-13   1.47802e-01 DIIS
   @DF-RHF iter 346:  -390.02209822993859    1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 347:  -390.02209822993836    2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 348:  -390.02209822993899   -6.25278e-13   1.47802e-01 DIIS
   @DF-RHF iter 349:  -390.02209822993859    3.97904e-13   1.48823e-01 DIIS
   @DF-RHF iter 350:  -390.02209822993871   -1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 351:  -390.02209822993825    4.54747e-13   1.48823e-01 DIIS
   @DF-RHF iter 352:  -390.02209822993871   -4.54747e-13   1.48823e-01 DIIS
   @DF-RHF iter 353:  -390.02209822993865    5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 354:  -390.02209822993848    1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 355:  -390.02209822993882   -3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 356:  -390.02209822993848    3.41061e-13   1.47802e-01 DIIS
   @DF-RHF iter 357:  -390.02209822993842    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 358:  -390.02209822993876   -3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 359:  -390.02209822993927   -5.11591e-13   1.47802e-01 DIIS
   @DF-RHF iter 360:  -390.02209822993893    3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 361:  -390.02209822993854    3.97904e-13   1.48823e-01 DIIS
   @DF-RHF iter 362:  -390.02209822993859   -5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 363:  -390.02209822993859    0.00000e+00   1.47802e-01 DIIS
   @DF-RHF iter 364:  -390.02209822993859    0.00000e+00   1.48823e-01 DIIS
   @DF-RHF iter 365:  -390.02209822993871   -1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 366:  -390.02209822993882   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 367:  -390.02209822993831    5.11591e-13   1.48823e-01 DIIS
   @DF-RHF iter 368:  -390.02209822993854   -2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 369:  -390.02209822993871   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 370:  -390.02209822993825    4.54747e-13   1.48823e-01 DIIS
   @DF-RHF iter 371:  -390.02209822993859   -3.41061e-13   1.47802e-01 DIIS
   @DF-RHF iter 372:  -390.02209822993916   -5.68434e-13   1.48823e-01 DIIS
   @DF-RHF iter 373:  -390.02209822993871    4.54747e-13   1.47802e-01 DIIS
   @DF-RHF iter 374:  -390.02209822993893   -2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 375:  -390.02209822993808    8.52651e-13   1.48823e-01 DIIS
   @DF-RHF iter 376:  -390.02209822993859   -5.11591e-13   1.48823e-01 DIIS
   @DF-RHF iter 377:  -390.02209822993859    0.00000e+00   1.47802e-01 DIIS
   @DF-RHF iter 378:  -390.02209822993842    1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 379:  -390.02209822993836    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 380:  -390.02209822993848   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 381:  -390.02209822993871   -2.27374e-13   1.46803e-01 DIIS
   @DF-RHF iter 382:  -390.02209822993865    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 383:  -390.02209822993865    0.00000e+00   1.48823e-01 DIIS
   @DF-RHF iter 384:  -390.02209822993893   -2.84217e-13   1.49865e-01 DIIS
   @DF-RHF iter 385:  -390.02209822993888    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 386:  -390.02209822993871    1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 387:  -390.02209822993859    1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 388:  -390.02209822993888   -2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter 389:  -390.02209822993831    5.68434e-13   1.48823e-01 DIIS
   @DF-RHF iter 390:  -390.02209822993859   -2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter 391:  -390.02209822993871   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 392:  -390.02209822993825    4.54747e-13   1.47802e-01 DIIS
   @DF-RHF iter 393:  -390.02209822993814    1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 394:  -390.02209822993842   -2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter 395:  -390.02209822993871   -2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter 396:  -390.02209822993859    1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 397:  -390.02209822993865   -5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 398:  -390.02209822993842    2.27374e-13   1.50380e-01 DIIS
   @DF-RHF iter 399:  -390.02209822993865   -2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 400:  -390.02209822993888   -2.27374e-13   1.46803e-01 DIIS
   @DF-RHF iter 401:  -390.02209822993797    9.09495e-13   1.48823e-01 DIIS
   @DF-RHF iter 402:  -390.02209822993836   -3.97904e-13   1.48823e-01 DIIS
   @DF-RHF iter 403:  -390.02209822993854   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 404:  -390.02209822993848    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 405:  -390.02209822993865   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 406:  -390.02209822993848    1.70530e-13   1.46803e-01 DIIS
   @DF-RHF iter 407:  -390.02209822993871   -2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 408:  -390.02209822993848    2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 409:  -390.02209822993871   -2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 410:  -390.02209822993848    2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 411:  -390.02209822993859   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 412:  -390.02209822993848    1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 413:  -390.02209822993905   -5.68434e-13   1.48823e-01 DIIS
   @DF-RHF iter 414:  -390.02209822993819    8.52651e-13   1.48823e-01 DIIS
   @DF-RHF iter 415:  -390.02209822993871   -5.11591e-13   1.48823e-01 DIIS
   @DF-RHF iter 416:  -390.02209822993871    0.00000e+00   1.48823e-01 DIIS
   @DF-RHF iter 417:  -390.02209822993825    4.54747e-13   1.47802e-01 DIIS
   @DF-RHF iter 418:  -390.02209822993848   -2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 419:  -390.02209822993865   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 420:  -390.02209822993836    2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter 421:  -390.02209822993871   -3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 422:  -390.02209822993842    2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter 423:  -390.02209822993865   -2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 424:  -390.02209822993836    2.84217e-13   1.49865e-01 DIIS
   @DF-RHF iter 425:  -390.02209822993888   -5.11591e-13   1.47802e-01 DIIS
   @DF-RHF iter 426:  -390.02209822993842    4.54747e-13   1.47802e-01 DIIS
   @DF-RHF iter 427:  -390.02209822993848   -5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 428:  -390.02209822993916   -6.82121e-13   1.47802e-01 DIIS
   @DF-RHF iter 429:  -390.02209822993859    5.68434e-13   1.48823e-01 DIIS
   @DF-RHF iter 430:  -390.02209822993836    2.27374e-13   1.47802e-01 DIIS
   @DF-RHF iter 431:  -390.02209822993888   -5.11591e-13   1.48823e-01 DIIS
   @DF-RHF iter 432:  -390.02209822993859    2.84217e-13   1.45823e-01 DIIS
   @DF-RHF iter 433:  -390.02209822993865   -5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 434:  -390.02209822993848    1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 435:  -390.02209822993865   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 436:  -390.02209822993859    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 437:  -390.02209822993842    1.70530e-13   1.46803e-01 DIIS
   @DF-RHF iter 438:  -390.02209822993876   -3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 439:  -390.02209822993848    2.84217e-13   1.49865e-01 DIIS
   @DF-RHF iter 440:  -390.02209822993836    1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 441:  -390.02209822993876   -3.97904e-13   1.46803e-01 DIIS
   @DF-RHF iter 442:  -390.02209822993825    5.11591e-13   1.48823e-01 DIIS
   @DF-RHF iter 443:  -390.02209822993916   -9.09495e-13   1.48823e-01 DIIS
   @DF-RHF iter 444:  -390.02209822993859    5.68434e-13   1.48823e-01 DIIS
   @DF-RHF iter 445:  -390.02209822993842    1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 446:  -390.02209822993888   -4.54747e-13   1.47802e-01 DIIS
   @DF-RHF iter 447:  -390.02209822993854    3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 448:  -390.02209822993871   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 449:  -390.02209822993848    2.27374e-13   1.46803e-01 DIIS
   @DF-RHF iter 450:  -390.02209822993893   -4.54747e-13   1.48823e-01 DIIS
   @DF-RHF iter 451:  -390.02209822993888    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 452:  -390.02209822993893   -5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 453:  -390.02209822993819    7.38964e-13   1.47802e-01 DIIS
   @DF-RHF iter 454:  -390.02209822993859   -3.97904e-13   1.47802e-01 DIIS
   @DF-RHF iter 455:  -390.02209822993854    5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 456:  -390.02209822993842    1.13687e-13   1.46803e-01 DIIS
   @DF-RHF iter 457:  -390.02209822993882   -3.97904e-13   1.48823e-01 DIIS
   @DF-RHF iter 458:  -390.02209822993916   -3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 459:  -390.02209822993871    4.54747e-13   1.47802e-01 DIIS
   @DF-RHF iter 460:  -390.02209822993882   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 461:  -390.02209822993854    2.84217e-13   1.47802e-01 DIIS
   @DF-RHF iter 462:  -390.02209822993836    1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 463:  -390.02209822993876   -3.97904e-13   1.47802e-01 DIIS
   @DF-RHF iter 464:  -390.02209822993876    0.00000e+00   1.48823e-01 DIIS
   @DF-RHF iter 465:  -390.02209822993893   -1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 466:  -390.02209822993882    1.13687e-13   1.49328e-01 DIIS
   @DF-RHF iter 467:  -390.02209822993814    6.82121e-13   1.47802e-01 DIIS
   @DF-RHF iter 468:  -390.02209822993865   -5.11591e-13   1.47802e-01 DIIS
   @DF-RHF iter 469:  -390.02209822993848    1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 470:  -390.02209822993865   -1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 471:  -390.02209822993836    2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter 472:  -390.02209822993848   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 473:  -390.02209822993871   -2.27374e-13   1.46803e-01 DIIS
   @DF-RHF iter 474:  -390.02209822993825    4.54747e-13   1.48823e-01 DIIS
   @DF-RHF iter 475:  -390.02209822993825    0.00000e+00   1.47802e-01 DIIS
   @DF-RHF iter 476:  -390.02209822993888   -6.25278e-13   1.47802e-01 DIIS
   @DF-RHF iter 477:  -390.02209822993848    3.97904e-13   1.47802e-01 DIIS
   @DF-RHF iter 478:  -390.02209822993836    1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 479:  -390.02209822993848   -1.13687e-13   1.47802e-01 DIIS
   @DF-RHF iter 480:  -390.02209822993848    0.00000e+00   1.47802e-01 DIIS
   @DF-RHF iter 481:  -390.02209822993871   -2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 482:  -390.02209822993848    2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 483:  -390.02209822993882   -3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 484:  -390.02209822993859    2.27374e-13   1.48823e-01 DIIS
   @DF-RHF iter 485:  -390.02209822993871   -1.13687e-13   1.48823e-01 DIIS
   @DF-RHF iter 486:  -390.02209822993836    3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 487:  -390.02209822993871   -3.41061e-13   1.49865e-01 DIIS
   @DF-RHF iter 488:  -390.02209822993876   -5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 489:  -390.02209822993859    1.70530e-13   1.48823e-01 DIIS
   @DF-RHF iter 490:  -390.02209822993905   -4.54747e-13   1.48823e-01 DIIS
   @DF-RHF iter 491:  -390.02209822993825    7.95808e-13   1.47802e-01 DIIS
   @DF-RHF iter 492:  -390.02209822993859   -3.41061e-13   1.47802e-01 DIIS
   @DF-RHF iter 493:  -390.02209822993865   -5.68434e-14   1.47802e-01 DIIS
   @DF-RHF iter 494:  -390.02209822993871   -5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 495:  -390.02209822993893   -2.27374e-13   1.49865e-01 DIIS
   @DF-RHF iter 496:  -390.02209822993888    5.68434e-14   1.48823e-01 DIIS
   @DF-RHF iter 497:  -390.02209822993871    1.70530e-13   1.47802e-01 DIIS
   @DF-RHF iter 498:  -390.02209822993836    3.41061e-13   1.48823e-01 DIIS
   @DF-RHF iter 499:  -390.02209822993865   -2.84217e-13   1.48823e-01 DIIS
   @DF-RHF iter 500:  -390.02209822993871   -5.68434e-14   1.46803e-01 DIIS

  ==> Post-Iterations <==

  Failed to converge.
Iterations did not converge.
Traceback (most recent call last):
  File "/home/mirna.damergi1/yes/envs/p4env/bin/psi4", line 269, in <module>
    exec(content)
  File "<string>", line 104, in <module>
  File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver.py", line 440, in energy
    return driver_nbody.nbody_gufunc(energy, name, ptype='energy', **kwargs)
  File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver_nbody.py", line 225, in nbody_gufunc
    component_results = compute_nbody_components(func, method_string, metadata)
  File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver_nbody.py", line 413, in compute_nbody_components
    ptype_dict[pair] = func(method_string, molecule=current_mol, **kwargs)
  File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/driver.py", line 492, in energy
    wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)
  File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 128, in select_mp2
    return func(name, **kwargs)
  File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 3082, in run_dfmp2
    ref_wfn = scf_helper(name, **kwargs)  # C1 certified
  File "/home/mirna.damergi1/yes/envs/p4env/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 1240, in scf_helper
    ref_wfn.compute_energy()

RuntimeError: 
Fatal Error: Iterations did not converge.
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1532493090788/work/psi4/src/psi4/libpsi4util/process.cc on line: 112
The most recent 5 function calls were:



    Psi4 stopped on: Wednesday, 13 March 2019 01:29PM
    Psi4 wall time for execution: 0:52:53.06

*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.