-----------------------------------------------------------------------
          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: 29859
    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   H9   R   N8   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            3.707450795767    -0.420388224128     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13283  B =      0.00925  C =      0.00867 [cm^-1]
  Rotational constants: A =   3982.20935  B =    277.44068  C =    259.81111 [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 2.7590520681E-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:   -30.97032409726467   -3.09703e+01   2.66510e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -175.31932429918933   -1.44349e+02   2.74617e-01 
   @DF-RHF iter   2:  -290.03813694110778   -1.14719e+02   1.57802e-01 DIIS
   @DF-RHF iter   3:  -295.28207234237499   -5.24394e+00   3.14389e-02 DIIS
   @DF-RHF iter   4:  -296.68627489387569   -1.40420e+00   7.29728e-03 DIIS
   @DF-RHF iter   5:  -296.72522776857090   -3.89529e-02   1.30339e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72743014027446   -2.20237e-03   1.71034e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72743165509155   -1.51482e-06   2.31154e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72743165509507   -3.52429e-12   1.66053e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.439437     2Ap    -5.287966     3Ap    -5.287793  
       1App   -5.287641     4Ap    -1.981507     5Ap    -1.981488  
       2App   -1.981341     3App   -1.981165     6Ap    -1.981134  
       7Ap    -0.585688     4App   -0.107155     8Ap    -0.106613  
       9Ap    -0.106148  

    Virtual:                                                              

      10Ap     0.202102    11Ap     0.247253    12Ap     0.294005  
       5App    0.346399    13Ap     0.346935    14Ap     0.372412  
      15Ap     0.422335    16Ap     0.445101    17Ap     0.491615  
       6App    0.515585    18Ap     0.538306    19Ap     0.590509  
      20Ap     0.646585     7App    0.651626    21Ap     0.661940  
      22Ap     0.710539     8App    0.725860    23Ap     0.737522  
      24Ap     0.786009    25Ap     0.815914     9App    0.816465  
      10App    0.829417    26Ap     0.839030    27Ap     0.856124  
      11App    0.880297    28Ap     0.885795    12App    0.888520  
      29Ap     0.898909    30Ap     0.929917    31Ap     0.966481  
      13App    1.013792    32Ap     1.052510    33Ap     1.095146  
      34Ap     1.173009    35Ap     1.188001    36Ap     1.244234  
      37Ap     1.265693    38Ap     1.388247    39Ap     1.463103  
      14App    1.644104    40Ap     1.710260    41Ap     1.782402  
      42Ap     1.811304    43Ap     1.855947    44Ap     1.896281  
      45Ap     1.946173    46Ap     2.016623    15App    2.074057  
      47Ap     2.113411    16App    2.134376    17App    2.177650  
      48Ap     2.184333    49Ap     2.259130    18App    2.276672  
      50Ap     2.307875    19App    2.309232    51Ap     2.352706  
      20App    2.387687    21App    2.405169    52Ap     2.415191  
      53Ap     2.443707    54Ap     2.470358    22App    2.514886  
      55Ap     2.515709    56Ap     2.574108    23App    2.589547  
      57Ap     2.722645    58Ap     2.765410    59Ap     2.787021  
      24App    2.810873    60Ap     2.840106    25App    2.972557  
      61Ap     2.978956    26App    2.984458    62Ap     3.056959  
      63Ap     3.109438    64Ap     3.177070    27App    3.258694  
      65Ap     3.261559    66Ap     3.287759    67Ap     3.341993  
      68Ap     3.401817    69Ap     3.530372    70Ap     3.561928  
      28App    3.584712    71Ap     3.636867    72Ap     3.757318  
      29App    4.022808    73Ap     4.024687    30App    4.053983  
      31App    4.131668    32App    4.173887    33App    4.184898  
      34App    4.227891    74Ap     4.371273    35App    4.379898  
      75Ap     4.425247    36App    4.471890    76Ap     4.489795  
      37App    4.513371    77Ap     4.573981    78Ap     4.753544  
      79Ap     4.877753    80Ap     5.007186    81Ap     5.106683  
      82Ap     5.169455    38App    5.298082    83Ap     5.336198  
      84Ap     5.529045    85Ap     5.991705    86Ap     6.280243  
      87Ap     6.330359    88Ap     6.407716    89Ap     6.479611  
      39App   19.432640    90Ap    19.494212    91Ap    19.571041  
      92Ap    19.661100    93Ap    19.812792    94Ap    26.849016  
      95Ap    26.963137    96Ap    27.029087    97Ap    56.786645  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72743165509507

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2247118553617611
    Two-Electron Energy =                 228.4972802002666583
    Total Energy =                       -296.7274316550950743


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            3.707450795767    -0.420388224128     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13283  B =      0.00925  C =      0.00867 [cm^-1]
  Rotational constants: A =   3982.20935  B =    277.44068  C =    259.81111 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1322453916E-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:  -296.73190715335693   -2.96732e+02   1.12210e-03 
   @DF-RHF iter   1:  -296.74245176065347   -1.05446e-02   1.53188e-04 
   @DF-RHF iter   2:  -296.74343392330638   -9.82163e-04   4.89575e-05 DIIS
   @DF-RHF iter   3:  -296.74356998492431   -1.36062e-04   1.45665e-05 DIIS
   @DF-RHF iter   4:  -296.74357497488978   -4.98997e-06   4.57575e-06 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74357579040958   -8.15520e-07   3.73172e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357579040958    0.00000e+00   3.64872e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464603     2Ap    -5.312789     1App   -5.312787  
       3Ap    -5.312785     4Ap    -2.006689     5Ap    -2.006687  
       2App   -2.006687     6Ap    -2.006680     3App   -2.006680  
       7Ap    -0.607668     4App   -0.126067     8Ap    -0.126034  
       9Ap    -0.126026  

    Virtual:                                                              

      10Ap     0.138769    11Ap     0.166386    12Ap     0.171682  
       5App    0.181715    13Ap     0.186025    14Ap     0.195029  
      15Ap     0.226518     6App    0.233841    16Ap     0.248570  
      17Ap     0.263621    18Ap     0.266531     7App    0.276116  
      19Ap     0.301362    20Ap     0.314385     8App    0.319706  
      21Ap     0.328525    22Ap     0.335238     9App    0.336411  
      23Ap     0.344370    10App    0.350821    24Ap     0.365500  
      25Ap     0.372758    11App    0.384948    26Ap     0.386527  
      12App    0.395418    27Ap     0.395991    28Ap     0.403510  
      29Ap     0.413739    30Ap     0.433333    13App    0.436402  
      14App    0.443849    31Ap     0.443921    32Ap     0.446053  
      33Ap     0.465737    15App    0.474064    34Ap     0.481802  
      35Ap     0.493564    16App    0.502092    36Ap     0.510271  
      37Ap     0.519074    17App    0.526146    38Ap     0.538820  
      18App    0.552770    39Ap     0.561210    40Ap     0.562310  
      19App    0.569182    41Ap     0.573253    20App    0.583245  
      42Ap     0.584525    21App    0.591427    43Ap     0.600362  
      44Ap     0.615582    45Ap     0.636977    46Ap     0.643060  
      22App    0.647496    47Ap     0.650398    48Ap     0.658653  
      49Ap     0.673545    50Ap     0.680165    23App    0.693729  
      51Ap     0.696014    52Ap     0.714091    24App    0.716772  
      25App    0.721481    53Ap     0.731796    54Ap     0.747310  
      26App    0.748699    55Ap     0.760237    27App    0.766683  
      28App    0.770675    56Ap     0.782280    29App    0.798381  
      57Ap     0.807620    58Ap     0.817892    59Ap     0.847691  
      60Ap     0.852728    61Ap     0.854672    30App    0.854941  
      31App    0.861231    62Ap     0.867287    63Ap     0.885263  
      64Ap     0.890606    65Ap     0.899419    66Ap     0.916341  
      32App    0.932855    33App    0.943075    67Ap     0.962923  
      68Ap     0.980776    69Ap     0.993557    70Ap     1.033139  
      34App    1.034091    71Ap     1.051320    35App    1.053169  
      72Ap     1.072114    73Ap     1.090586    74Ap     1.112119  
      75Ap     1.141050    76Ap     1.150171    36App    1.169422  
      77Ap     1.208091    78Ap     1.242210    79Ap     1.327034  
      80Ap     1.334433    37App    1.358734    81Ap     1.377440  
      38App    1.389045    82Ap     1.389474    39App    1.393870  
      83Ap     1.396789    40App    1.407182    84Ap     1.414169  
      85Ap     1.427123    41App    1.436793    86Ap     1.448353  
      42App    1.451554    87Ap     1.456759    43App    1.509929  
      88Ap     1.511049    89Ap     1.514379    44App    1.521431  
      90Ap     1.524115    45App    1.539098    91Ap     1.539324  
      92Ap     1.563742    46App    1.577167    93Ap     1.581159  
      94Ap     1.611610    95Ap     1.617347    47App    1.635160  
      96Ap     1.645065    97Ap     1.664537    48App    1.681421  
      98Ap     1.689550    49App    1.697790    99Ap     1.699488  
     100Ap     1.723510   101Ap     1.725911    50App    1.733743  
      51App    1.746301   102Ap     1.757912   103Ap     1.769766  
     104Ap     1.788386   105Ap     1.793510    52App    1.798246  
     106Ap     1.813231    53App    1.850345   107Ap     1.865645  
     108Ap     1.876827    54App    1.878300   109Ap     1.896683  
     110Ap     1.936385    55App    1.939169   111Ap     1.948789  
     112Ap     1.959896   113Ap     1.982878    56App    1.990093  
     114Ap     1.990652    57App    2.043236   115Ap     2.058634  
      58App    2.079813   116Ap     2.087940   117Ap     2.093026  
      59App    2.117606   118Ap     2.160520   119Ap     2.183556  
      60App    2.204900   120Ap     2.210142   121Ap     2.250601  
     122Ap     2.277549    61App    2.283300   123Ap     2.310334  
      62App    2.318435   124Ap     2.404659   125Ap     2.448339  
      63App    2.507976    64App    2.523235   126Ap     2.541609  
     127Ap     2.553021   128Ap     2.594663   129Ap     2.612528  
     130Ap     2.633344    65App    2.731330   131Ap     2.751374  
     132Ap     2.769163    66App    2.838098   133Ap     2.854016  
     134Ap     2.967146   135Ap     3.028632   136Ap     3.128437  
     137Ap     3.211123   138Ap     3.225640   139Ap     3.286018  
     140Ap     3.397379   141Ap     3.413137   142Ap     3.590576  
     143Ap     3.654725    67App    3.751939   144Ap     3.758085  
      68App    3.758717    69App    3.762651   145Ap     3.784673  
      70App    3.811185    71App    3.842869   146Ap     3.855538  
      72App    3.877824   147Ap     3.879652    73App    3.940717  
      74App    3.964316    75App    3.995599   148Ap     3.997779  
      76App    4.002080   149Ap     4.058012   150Ap     4.064788  
      77App    4.079533   151Ap     4.088245   152Ap     4.151621  
      78App    4.153700    79App    4.161448   153Ap     4.196665  
     154Ap     4.211895   155Ap     4.275928   156Ap     4.292995  
      80App    4.311514   157Ap     4.344083    81App    4.370264  
     158Ap     4.383156   159Ap     4.420338   160Ap     4.442047  
      82App    4.465250   161Ap     4.500617    83App    4.501687  
      84App    4.537929   162Ap     4.555517   163Ap     4.579609  
      85App    4.617146   164Ap     4.655553   165Ap     4.702431  
      86App    4.718989   166Ap     4.725187   167Ap     4.727426  
      87App    4.732179    88App    4.756444    89App    4.763822  
     168Ap     4.787750   169Ap     4.804317    90App    4.809669  
      91App    4.837075   170Ap     4.849162   171Ap     4.851949  
     172Ap     4.879767    92App    4.894311   173Ap     4.906451  
      93App    4.911653   174Ap     4.925167    94App    4.944430  
     175Ap     4.965263    95App    4.968185    96App    4.986270  
      97App    5.001101   176Ap     5.015980   177Ap     5.020628  
      98App    5.023884    99App    5.039579   178Ap     5.043906  
     179Ap     5.081759   180Ap     5.093145   181Ap     5.139601  
     100App    5.147610   101App    5.163637   182Ap     5.166852  
     183Ap     5.196180   184Ap     5.236614   102App    5.252496  
     185Ap     5.259499   186Ap     5.308058   187Ap     5.317811  
     188Ap     5.371896   103App    5.394894   189Ap     5.412769  
     190Ap     5.451796   191Ap     5.491123   192Ap     5.546583  
     104App    5.573871   193Ap     5.574956   194Ap     5.596987  
     195Ap     5.623802   196Ap     5.643633   197Ap     5.690897  
     198Ap     5.768054   199Ap     5.875121   200Ap     5.923043  
     201Ap     5.948111   202Ap     6.006138   203Ap     6.041431  
     105App    6.059934   204Ap     6.142528   106App    6.171103  
     205Ap     6.290601   107App    6.305251   206Ap     6.317356  
     108App    6.396417   109App    6.442512   207Ap     6.454011  
     110App    6.531867   208Ap     6.545900   111App    6.547182  
     112App    6.604891   209Ap     6.632816   113App    6.681008  
     210Ap     6.710704   114App    6.841706   211Ap     6.846435  
     115App    6.868840   212Ap     6.889358   213Ap     7.034007  
     214Ap     7.068040   116App    7.152706   215Ap     7.221888  
     216Ap     7.236815   117App    7.275134   118App    7.373052  
     217Ap     7.376582   119App    7.438292   120App    7.470223  
     121App    7.492399   122App    7.511784   218Ap     7.547483  
     123App    7.610682   124App    7.639529   219Ap     7.686670  
     220Ap     7.747772   125App    7.855316   221Ap     7.912070  
     126App    7.975350   222Ap     8.038480   223Ap     8.059833  
     224Ap     8.148461   225Ap     8.182655   226Ap     8.267408  
     227Ap     8.430000   228Ap     8.490467   229Ap     8.758003  
     230Ap     8.787442   231Ap     8.915846   232Ap     8.935782  
     233Ap     9.092233   234Ap     9.492338   235Ap     9.545823  
     236Ap     9.597504   237Ap     9.701427   238Ap     9.894049  
     239Ap     9.971208   240Ap    11.571388   241Ap    11.754663  
     242Ap    15.016485   243Ap    15.100413   244Ap    15.454851  
     127App   35.513870   245Ap    35.582121   246Ap    35.823201  
     247Ap    44.129816   248Ap    67.475987   249Ap    67.656600  
     250Ap    94.766762   251Ap    94.902226   252Ap    95.367036  
     253Ap   119.050310  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357579040958

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6427885268578848
    Two-Electron Energy =                 227.8992127364483053
    Total Energy =                       -296.7435757904095794



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:   175.1517      Y:   -19.8605      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -182.1585      Y:    20.6547      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.0068      Y:     0.7943      Z:     0.0000     Total:     7.0517

  Dipole Moment: [D]
     X:   -17.8095      Y:     2.0188      Z:     0.0000     Total:    17.9235


*** tstop() called on g1 at Wed Mar 13 12:37:28 2019
Module time:
	user time   =      93.47 seconds =       1.56 minutes
	system time =       0.64 seconds =       0.01 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =      93.47 seconds =       1.56 minutes
	system time =       0.64 seconds =       0.01 minutes
	total time  =         33 seconds =       0.55 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:37:28 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7435757904095794 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2131991963988738 [Eh]
	 Opposite-Spin Energy      =      -0.3851981460165828 [Eh]
	 Correlation Energy        =      -0.5983973424154566 [Eh]
	 Total Energy              =    -297.3419731328250464 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0710663987996246 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4622377752198993 [Eh]
	 SCS Correlation Energy    =      -0.5333041740195239 [Eh]
	 SCS Total Energy          =    -297.2768799644290993 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:37:32 2019
Module time:
	user time   =       9.59 seconds =       0.16 minutes
	system time =       0.28 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     103.07 seconds =       1.72 minutes
	system time =       0.92 seconds =       0.02 minutes
	total time  =         37 seconds =       0.62 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34197313282505)

       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)           3.707450795767    -0.420388224128     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13283  B =      0.00925  C =      0.00867 [cm^-1]
  Rotational constants: A =   3982.20935  B =    277.44068  C =    259.81111 [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 2.7590520681E-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:  -241.08485530649043   -2.41085e+02   8.33425e-02 
   @DF-RHF iter   1:  -243.22987016546773   -2.14501e+00   1.03488e-02 
   @DF-RHF iter   2:  -243.36133529343846   -1.31465e-01   4.27784e-03 DIIS
   @DF-RHF iter   3:  -243.38527728627378   -2.39420e-02   1.01210e-03 DIIS
   @DF-RHF iter   4:  -243.38754798236707   -2.27070e-03   2.60206e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38772468136267   -1.76699e-04   8.23690e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38772468320207   -1.83940e-09   4.57907e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793948     2Ap   -15.792379     3Ap   -15.792043  
       4Ap   -11.601176     5Ap   -11.447567     6Ap    -1.525504  
       7Ap    -1.389877     8Ap    -1.375775     9Ap    -1.136106  
      10Ap    -1.037930    11Ap    -0.980018    12Ap    -0.940687  
      13Ap    -0.865229    14Ap    -0.861644     1App   -0.827950  
      15Ap    -0.801297     2App   -0.746829    16Ap    -0.727907  
       3App   -0.623887     4App   -0.594384  

    Virtual:                                                              

      17Ap    -0.025731     5App    0.005922    18Ap     0.010002  
      19Ap     0.021953    20Ap     0.045694    21Ap     0.074495  
      22Ap     0.104068    23Ap     0.111599     6App    0.114453  
       7App    0.122332    24Ap     0.125516    25Ap     0.175905  
      26Ap     0.186396    27Ap     0.224643    28Ap     0.310898  
      29Ap     0.325588    30Ap     0.349705    31Ap     0.383632  
       8App    0.471230    32Ap     0.488130    33Ap     0.519384  
       9App    0.533870    34Ap     0.543106    35Ap     0.569166  
      36Ap     0.574792    37Ap     0.697156    38Ap     0.712755  
      39Ap     0.716502    10App    0.723389    40Ap     0.744277  
      41Ap     0.770518    11App    0.815822    42Ap     0.824518  
      12App    0.833084    43Ap     0.850437    13App    0.874614  
      44Ap     0.885007    45Ap     0.903977    46Ap     0.922210  
      14App    0.929785    47Ap     0.945995    15App    0.966538  
      48Ap     0.979734    49Ap     1.019153    16App    1.045119  
      50Ap     1.054514    51Ap     1.090152    52Ap     1.106653  
      53Ap     1.164019    54Ap     1.202111    17App    1.236820  
      55Ap     1.285811    18App    1.291134    19App    1.300649  
      56Ap     1.309430    20App    1.378754    21App    1.407900  
      57Ap     1.420528    58Ap     1.442353    59Ap     1.524189  
      22App    1.618359    23App    1.671610    60Ap     1.749469  
      61Ap     1.798300    24App    1.850510    25App    1.891940  
      62Ap     1.895891    26App    1.940327    63Ap     1.945570  
      64Ap     1.954332    65Ap     1.982416    66Ap     2.007661  
      67Ap     2.014228    27App    2.068754    68Ap     2.101837  
      69Ap     2.152975    70Ap     2.199254    71Ap     2.297063  
      72Ap     2.378799    28App    2.426637    73Ap     2.426889  
      74Ap     2.435048    75Ap     2.501989    76Ap     2.586938  
      29App    2.598138    77Ap     2.639974    30App    2.654377  
      31App    2.686299    32App    2.781622    78Ap     2.808282  
      33App    2.927767    34App    2.975395    79Ap     3.073969  
      35App    3.115695    80Ap     3.141526    81Ap     3.183376  
      82Ap     3.184828    83Ap     3.264797    84Ap     3.346151  
      85Ap     3.393236    86Ap     3.448506    87Ap     3.814179  
      88Ap     3.878010    36App    7.677816    89Ap     7.707553  
      90Ap     7.769350    91Ap     9.194740    37App   10.105413  
      92Ap    10.110466    38App   10.115648    93Ap    10.146289  
      94Ap    10.417085    39App   53.902738    95Ap    54.030892  
      96Ap    54.281430    97Ap   128.510846  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38772468320207

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9372408586747270
    Two-Electron Energy =                 266.1064842911453070
    Total Energy =                       -243.3877246832020660


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           3.707450795767    -0.420388224128     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13283  B =      0.00925  C =      0.00867 [cm^-1]
  Rotational constants: A =   3982.20935  B =    277.44068  C =    259.81111 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1322453916E-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:  -243.52172144003558   -2.43522e+02   1.33962e-02 
   @DF-RHF iter   1:  -243.66285635200614   -1.41135e-01   4.22808e-04 
   @DF-RHF iter   2:  -243.66377408037462   -9.17728e-04   7.46247e-05 DIIS
   @DF-RHF iter   3:  -243.66383589352068   -6.18131e-05   2.75988e-05 DIIS
   @DF-RHF iter   4:  -243.66384520072654   -9.30721e-06   6.95274e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66384617217994   -9.71453e-07   1.46764e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66384617218009   -1.42109e-13   1.14855e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789411     2Ap   -15.789385     3Ap   -15.787225  
       4Ap   -11.595689     5Ap   -11.440088     6Ap    -1.535158  
       7Ap    -1.400413     8Ap    -1.387115     9Ap    -1.142926  
      10Ap    -1.041960    11Ap    -0.976927    12Ap    -0.938314  
      13Ap    -0.861657    14Ap    -0.858949     1App   -0.826190  
      15Ap    -0.797538     2App   -0.745514    16Ap    -0.727144  
       3App   -0.622252     4App   -0.592799  

    Virtual:                                                              

      17Ap    -0.083929    18Ap    -0.059459    19Ap    -0.057874  
       5App   -0.052223    20Ap    -0.033305    21Ap    -0.030494  
      22Ap    -0.011270     6App   -0.010596    23Ap    -0.005900  
      24Ap     0.018620     7App    0.020734    25Ap     0.040869  
      26Ap     0.045377     8App    0.051559    27Ap     0.052311  
      28Ap     0.060737     9App    0.061352    10App    0.066876  
      29Ap     0.076900    30Ap     0.091396    31Ap     0.096673  
      11App    0.099012    12App    0.111800    32Ap     0.118034  
      13App    0.129996    33Ap     0.131275    34Ap     0.136225  
      35Ap     0.140743    36Ap     0.152166    14App    0.157770  
      37Ap     0.159417    38Ap     0.167323    15App    0.180832  
      39Ap     0.187747    40Ap     0.194466    16App    0.196605  
      41Ap     0.204122    42Ap     0.219621    17App    0.223842  
      43Ap     0.228296    44Ap     0.238922    18App    0.245114  
      45Ap     0.248688    46Ap     0.256827    19App    0.257342  
      47Ap     0.269692    48Ap     0.283296    49Ap     0.283740  
      20App    0.291284    50Ap     0.303361    51Ap     0.321875  
      21App    0.328495    52Ap     0.330370    22App    0.332412  
      53Ap     0.332926    23App    0.339541    54Ap     0.355406  
      55Ap     0.360234    56Ap     0.366894    57Ap     0.392210  
      58Ap     0.400194    59Ap     0.408850    24App    0.414645  
      60Ap     0.420913    61Ap     0.423825    25App    0.426832  
      62Ap     0.439602    26App    0.446937    63Ap     0.453061  
      64Ap     0.469157    65Ap     0.479868    27App    0.487612  
      66Ap     0.496275    67Ap     0.510171    68Ap     0.519291  
      28App    0.531568    69Ap     0.545316    29App    0.550872  
      30App    0.558280    70Ap     0.561937    71Ap     0.567496  
      31App    0.583527    32App    0.588270    72Ap     0.591741  
      33App    0.625470    73Ap     0.630451    74Ap     0.645202  
      75Ap     0.661570    34App    0.664038    35App    0.671547  
      76Ap     0.679733    77Ap     0.706785    78Ap     0.718901  
      79Ap     0.736956    36App    0.745248    80Ap     0.758648  
      81Ap     0.772394    82Ap     0.778708    37App    0.784400  
      38App    0.790720    83Ap     0.799859    84Ap     0.805046  
      85Ap     0.823556    86Ap     0.845395    87Ap     0.855481  
      88Ap     0.881907    89Ap     0.896482    90Ap     0.902826  
      39App    0.927793    91Ap     0.961868    40App    0.964124  
      92Ap     0.984926    93Ap     0.995342    94Ap     1.004390  
      41App    1.007869    95Ap     1.022278    96Ap     1.049998  
      42App    1.061317    97Ap     1.062061    43App    1.068664  
      98Ap     1.088522    44App    1.095176    99Ap     1.135038  
      45App    1.140674   100Ap     1.160847   101Ap     1.183836  
      46App    1.186388    47App    1.206122   102Ap     1.210774  
      48App    1.258654   103Ap     1.284391   104Ap     1.303425  
      49App    1.314912   105Ap     1.323618   106Ap     1.342169  
     107Ap     1.371278   108Ap     1.379094    50App    1.381399  
     109Ap     1.402234   110Ap     1.437308   111Ap     1.461610  
     112Ap     1.478535    51App    1.503356   113Ap     1.527330  
     114Ap     1.545838    52App    1.560234   115Ap     1.577831  
     116Ap     1.606465   117Ap     1.616305    53App    1.637836  
     118Ap     1.648979   119Ap     1.675549    54App    1.676280  
      55App    1.720908   120Ap     1.737771    56App    1.817214  
      57App    1.831221   121Ap     1.832321    58App    1.843925  
     122Ap     1.848380    59App    1.854513    60App    1.879432  
     123Ap     1.885254   124Ap     1.910484   125Ap     1.925320  
     126Ap     1.939998    61App    1.961602   127Ap     1.963638  
     128Ap     1.987525   129Ap     2.018143   130Ap     2.038736  
      62App    2.039164   131Ap     2.053529   132Ap     2.111742  
     133Ap     2.135404    63App    2.163995    64App    2.194790  
     134Ap     2.218859   135Ap     2.271960   136Ap     2.277434  
      65App    2.279497   137Ap     2.317877   138Ap     2.370977  
     139Ap     2.392459   140Ap     2.422931   141Ap     2.514088  
      66App    2.553629   142Ap     2.609772    67App    2.632176  
     143Ap     2.652084    68App    2.697507   144Ap     2.728241  
     145Ap     2.772910   146Ap     2.816591   147Ap     2.848977  
      69App    2.888899   148Ap     2.895716   149Ap     2.956282  
     150Ap     2.974900    70App    2.993668    71App    3.006630  
     151Ap     3.032677   152Ap     3.056855    72App    3.069942  
     153Ap     3.072052   154Ap     3.091046    73App    3.152637  
      74App    3.163194    75App    3.187261   155Ap     3.202989  
     156Ap     3.226488   157Ap     3.278191   158Ap     3.286298  
      76App    3.287537    77App    3.301011   159Ap     3.304901  
      78App    3.309964    79App    3.336233    80App    3.354350  
     160Ap     3.355148   161Ap     3.374758   162Ap     3.391522  
     163Ap     3.426786   164Ap     3.454312    81App    3.487561  
     165Ap     3.519022    82App    3.524386   166Ap     3.565150  
     167Ap     3.585309   168Ap     3.598736    83App    3.598833  
      84App    3.634449    85App    3.664891   169Ap     3.676651  
     170Ap     3.704445   171Ap     3.713509    86App    3.765049  
     172Ap     3.787064    87App    3.826963   173Ap     3.860682  
     174Ap     3.883034    88App    3.905314    89App    3.939454  
     175Ap     3.941353   176Ap     3.956581    90App    4.020464  
     177Ap     4.036153    91App    4.049677   178Ap     4.095582  
     179Ap     4.124687    92App    4.134166   180Ap     4.156118  
      93App    4.180983    94App    4.207445   181Ap     4.219216  
      95App    4.223835    96App    4.240243   182Ap     4.248037  
     183Ap     4.271815   184Ap     4.285345    97App    4.288684  
     185Ap     4.313884    98App    4.352399   186Ap     4.365860  
      99App    4.393359   187Ap     4.405779   188Ap     4.434329  
     189Ap     4.457950   100App    4.463345   190Ap     4.490927  
     191Ap     4.520170   192Ap     4.546990   193Ap     4.585621  
     194Ap     4.597264   195Ap     4.620645   196Ap     4.659695  
     101App    4.675174   197Ap     4.742006   198Ap     4.824115  
     199Ap     4.887515   200Ap     4.931732   201Ap     4.946360  
     202Ap     4.957881   102App    4.969038   103App    4.981066  
     104App    5.022924   203Ap     5.030530   105App    5.069210  
     204Ap     5.069383   106App    5.075960   205Ap     5.142282  
     107App    5.150173   108App    5.204507   206Ap     5.246186  
     109App    5.277187   207Ap     5.289672   208Ap     5.353878  
     209Ap     5.393083   110App    5.395067   111App    5.411138  
     210Ap     5.467018   211Ap     5.506146   112App    5.516931  
     212Ap     5.563358   213Ap     5.577844   113App    5.578270  
     114App    5.615044   214Ap     5.640169   215Ap     5.682083  
     115App    5.744979   216Ap     5.793828   116App    5.796770  
     217Ap     5.827370   117App    5.855547   118App    5.870251  
     218Ap     5.899425   219Ap     5.943100   220Ap     6.010155  
     119App    6.015882   221Ap     6.051381   120App    6.088354  
     222Ap     6.113119   223Ap     6.154062   224Ap     6.178399  
     225Ap     6.325921   226Ap     6.447954   227Ap     6.608846  
     228Ap     6.742219   229Ap     6.835135   230Ap     6.985116  
     231Ap     7.072531   232Ap     7.164350   233Ap     7.170850  
     234Ap     7.331639   121App    9.997436   122App   10.041523  
     235Ap    10.042458   123App   10.045705   236Ap    10.059577  
     237Ap    10.068874   124App   10.099300   238Ap    10.150715  
     239Ap    10.207214   240Ap    10.467466   125App   12.524761  
     241Ap    12.561565   126App   12.579660   242Ap    12.664622  
     243Ap    12.888641   244Ap    17.249168   245Ap    24.435762  
     246Ap    24.746883   247Ap    34.026756   248Ap    34.117974  
     249Ap    34.569907   127App   83.988714   250Ap    84.068814  
     251Ap    84.344200   252Ap    88.519153   253Ap   289.187664  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66384617218009

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.5004486846687541
    Two-Electron Energy =                 266.3935706281612852
    Total Energy =                       -243.6638461721801150



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:     0.0116      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0116      Y:     0.5629      Z:     0.0000     Total:     0.5630

  Dipole Moment: [D]
     X:     0.0295      Y:     1.4307      Z:     0.0000     Total:     1.4310


*** tstop() called on g1 at Wed Mar 13 12:38:08 2019
Module time:
	user time   =     105.01 seconds =       1.75 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =         36 seconds =       0.60 minutes
Total time:
	user time   =     208.08 seconds =       3.47 minutes
	system time =       1.44 seconds =       0.02 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: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6638461721800866 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393369618724736 [Eh]
	 Opposite-Spin Energy      =      -0.8069700402464639 [Eh]
	 Correlation Energy        =      -1.0463070021189376 [Eh]
	 Total Energy              =    -244.7101531742990232 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797789872908245 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9683640482957566 [Eh]
	 SCS Correlation Energy    =      -1.0481430355865811 [Eh]
	 SCS Total Energy          =    -244.7119892077666634 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:38:12 2019
Module time:
	user time   =      10.69 seconds =       0.18 minutes
	system time =       0.32 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     218.77 seconds =       3.65 minutes
	system time =       1.76 seconds =       0.03 minutes
	total time  =         77 seconds =       1.28 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71015317429902)

   ==> 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            3.707450795767    -0.420388224128     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13283  B =      0.00925  C =      0.00867 [cm^-1]
  Rotational constants: A =   3982.20935  B =    277.44068  C =    259.81111 [MHz]
  Nuclear repulsion =  334.759836060832015

  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 2.7590520681E-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:  -288.45444091989236   -2.88454e+02   2.74663e-01 
   @DF-RHF iter   1:  -432.42610732783220   -1.43972e+02   2.52092e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -418.43432796068760    1.39918e+01   2.20136e-01 DIIS
   @DF-RHF iter   3:  -508.34953974245116   -8.99152e+01   1.11419e-01 DIIS
   @DF-RHF iter   4:  -456.95690858198680    5.13926e+01   1.18099e-01 DIIS
   @DF-RHF iter   5:  -531.07812024278667   -7.41212e+01   4.33466e-02 DIIS
   @DF-RHF iter   6:  -539.86732957757442   -8.78921e+00   1.29754e-02 DIIS
   @DF-RHF iter   7:  -540.17384779104202   -3.06518e-01   5.18873e-03 DIIS
   @DF-RHF iter   8:  -540.22014604001436   -4.62982e-02   2.67970e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.23813945124823   -1.79934e-02   8.86680e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.23817321862487   -3.37674e-05   3.53420e-07 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.23817321915419   -5.29326e-10   2.31282e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.657703     2Ap   -15.636918     3Ap   -15.604018  
       4Ap   -11.444372     5Ap   -11.303578     6Ap    -7.599385  
       7Ap    -5.449222     8Ap    -5.447662     1App   -5.446782  
       9Ap    -2.143541    10Ap    -2.142831     2App   -2.141901  
       3App   -2.140629    11Ap    -2.140549    12Ap    -1.371505  
      13Ap    -1.232135    14Ap    -1.226946    15Ap    -0.984692  
      16Ap    -0.893187    17Ap    -0.833367    18Ap    -0.792100  
      19Ap    -0.766849    20Ap    -0.716767    21Ap    -0.699958  
       4App   -0.675264    22Ap    -0.641629     5App   -0.604791  
      23Ap    -0.580142     6App   -0.484724     7App   -0.428075  
      24Ap    -0.275556    25Ap    -0.269958     8App   -0.265361  

    Virtual:                                                              

      26Ap     0.114126    27Ap     0.148156     9App    0.156635  
      28Ap     0.184503    29Ap     0.214210    30Ap     0.240745  
      10App    0.240809    31Ap     0.254744    32Ap     0.293154  
      33Ap     0.361724    34Ap     0.393418    35Ap     0.459617  
      36Ap     0.477241    37Ap     0.509280    38Ap     0.559654  
      11App    0.608176    39Ap     0.613943    40Ap     0.652624  
      12App    0.665823    41Ap     0.674921    42Ap     0.679238  
      13App    0.684615    43Ap     0.698524    14App    0.707577  
      44Ap     0.725340    15App    0.729089    45Ap     0.733721  
      46Ap     0.750475    47Ap     0.800250    48Ap     0.833290  
      49Ap     0.851807    16App    0.860815    50Ap     0.866550  
      51Ap     0.899339    52Ap     0.911371    17App    0.957097  
      53Ap     0.986414    18App    0.987733    54Ap     1.031464  
      55Ap     1.065926    56Ap     1.086005    19App    1.111314  
      57Ap     1.130979    58Ap     1.195326    59Ap     1.268444  
      60Ap     1.333469    61Ap     1.355023    20App    1.381912  
      21App    1.423854    22App    1.450034    62Ap     1.461381  
      23App    1.528703    24App    1.564879    63Ap     1.570296  
      64Ap     1.585589    65Ap     1.675624    25App    1.755312  
      26App    1.828219    66Ap     1.887861    67Ap     1.942922  
      27App    1.992648    28App    2.035863    68Ap     2.039455  
      69Ap     2.082931    29App    2.086197    70Ap     2.105024  
      71Ap     2.131583    72Ap     2.156402    73Ap     2.163811  
      30App    2.219256    74Ap     2.248466    75Ap     2.307285  
      76Ap     2.343155    77Ap     2.445927    78Ap     2.528520  
      79Ap     2.568586    31App    2.577949    80Ap     2.579885  
      81Ap     2.648387    82Ap     2.738126    32App    2.751454  
      83Ap     2.788090    33App    2.803982    34App    2.828798  
      35App    2.937353    84Ap     2.953376    36App    3.077482  
      37App    3.130661    85Ap     3.221969    38App    3.263109  
      86Ap     3.296984    87Ap     3.335534    88Ap     3.336901  
      89Ap     3.416410    90Ap     3.492645    91Ap     3.538760  
      92Ap     3.607128    93Ap     3.974037    94Ap     4.027836  
      39App   19.273907    95Ap    19.346357    96Ap    19.491190  
      97Ap    56.628165  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.23817321915419

   => Energetics <=

    Nuclear Repulsion Energy =            334.7598360608320149
    One-Electron Energy =               -1513.9118268678516870
    Two-Electron Energy =                 638.9138175878655375
    Total Energy =                       -540.2381732191541914


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            3.707450795767    -0.420388224128     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13283  B =      0.00925  C =      0.00867 [cm^-1]
  Rotational constants: A =   3982.20935  B =    277.44068  C =    259.81111 [MHz]
  Nuclear repulsion =  334.759836060832015

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1322453916E-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:  -540.37708690165869   -5.40377e+02   1.34633e-02 
   @DF-RHF iter   1:  -540.52675075869661   -1.49664e-01   4.44336e-04 
   @DF-RHF iter   2:  -540.52824427286555   -1.49351e-03   9.06002e-05 DIIS
   @DF-RHF iter   3:  -540.52837065026961   -1.26377e-04   3.99231e-05 DIIS
   @DF-RHF iter   4:  -540.52839076822636   -2.01180e-05   1.06938e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.52839395695867   -3.18873e-06   5.87222e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.52839395695946   -7.95808e-13   9.88093e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.652816     2Ap   -15.633638     3Ap   -15.603963  
       4Ap   -11.439319     5Ap   -11.295852     6Ap    -7.614374  
       7Ap    -5.463000     8Ap    -5.462667     1App   -5.462319  
       9Ap    -2.157582    10Ap    -2.157095     2App   -2.156666  
       3App   -2.156438    11Ap    -2.156410    12Ap    -1.381934  
      13Ap    -1.243891    14Ap    -1.238524    15Ap    -0.991970  
      16Ap    -0.897505    17Ap    -0.832043    18Ap    -0.789996  
      19Ap    -0.775856    20Ap    -0.714688    21Ap    -0.699714  
       4App   -0.673832    22Ap    -0.638960     5App   -0.602969  
      23Ap    -0.579538     6App   -0.482642     7App   -0.427702  
      24Ap    -0.287229    25Ap    -0.282531     8App   -0.277768  

    Virtual:                                                              

      26Ap     0.030346    27Ap     0.058330    28Ap     0.076821  
       9App    0.082821    29Ap     0.086171    30Ap     0.087362  
      31Ap     0.102407    10App    0.126420    32Ap     0.126429  
      11App    0.129161    33Ap     0.138307    34Ap     0.170403  
      35Ap     0.177156    12App    0.178016    36Ap     0.187056  
      13App    0.191663    37Ap     0.195305    14App    0.205540  
      38Ap     0.220703    15App    0.225283    39Ap     0.238417  
      16App    0.244768    40Ap     0.248029    41Ap     0.253122  
      42Ap     0.263327    43Ap     0.272856    44Ap     0.276797  
      17App    0.281104    45Ap     0.290428    18App    0.301697  
      46Ap     0.303850    47Ap     0.316028    48Ap     0.324470  
      19App    0.324491    49Ap     0.336601    20App    0.343225  
      50Ap     0.345028    51Ap     0.362145    21App    0.367759  
      52Ap     0.371782    53Ap     0.378060    22App    0.382402  
      54Ap     0.392156    55Ap     0.397747    23App    0.404720  
      56Ap     0.415560    57Ap     0.423578    58Ap     0.428885  
      24App    0.431976    59Ap     0.446615    25App    0.448942  
      26App    0.454473    60Ap     0.459430    61Ap     0.462801  
      62Ap     0.477074    27App    0.479085    63Ap     0.497969  
      64Ap     0.508892    65Ap     0.515605    66Ap     0.518343  
      67Ap     0.534633    28App    0.539041    68Ap     0.545501  
      29App    0.547083    69Ap     0.557386    30App    0.563109  
      70Ap     0.563739    71Ap     0.582713    31App    0.587277  
      72Ap     0.589025    73Ap     0.607521    74Ap     0.613458  
      75Ap     0.622467    32App    0.627117    76Ap     0.640944  
      33App    0.656228    77Ap     0.682613    78Ap     0.693892  
      34App    0.700692    79Ap     0.706569    35App    0.709075  
      36App    0.730079    80Ap     0.732917    81Ap     0.755885  
      37App    0.760289    82Ap     0.778001    83Ap     0.787206  
      38App    0.804606    84Ap     0.832304    85Ap     0.848621  
      86Ap     0.863383    87Ap     0.879207    39App    0.881267  
      88Ap     0.898881    89Ap     0.914798    40App    0.917345  
      90Ap     0.920627    41App    0.939023    91Ap     0.951381  
      92Ap     0.956157    93Ap     0.980153    94Ap     0.996225  
      95Ap     1.021562    96Ap     1.034229    42App    1.063973  
      97Ap     1.092129    43App    1.095320    98Ap     1.113443  
      99Ap     1.116174   100Ap     1.135618   101Ap     1.141298  
      44App    1.145278    45App    1.164673   102Ap     1.183587  
     103Ap     1.188181    46App    1.197229    47App    1.210328  
     104Ap     1.217357   105Ap     1.234509   106Ap     1.241111  
      48App    1.246998   107Ap     1.254029    49App    1.255929  
      50App    1.282891   108Ap     1.288459    51App    1.298717  
     109Ap     1.309352   110Ap     1.321545    52App    1.330174  
     111Ap     1.345909   112Ap     1.350359    53App    1.386525  
     113Ap     1.392534    54App    1.415056   114Ap     1.436783  
     115Ap     1.452502    55App    1.493361   116Ap     1.498009  
     117Ap     1.503660   118Ap     1.522773    56App    1.535671  
     119Ap     1.540655    57App    1.575495   120Ap     1.584526  
     121Ap     1.604904   122Ap     1.619240    58App    1.674061  
     123Ap     1.676801   124Ap     1.688518   125Ap     1.702742  
      59App    1.710189   126Ap     1.729154   127Ap     1.763720  
     128Ap     1.781693    60App    1.785379   129Ap     1.788636  
     130Ap     1.831809    61App    1.841626    62App    1.878061  
     131Ap     1.885567    63App    1.896648   132Ap     1.918150  
      64App    1.942810   133Ap     1.963138    65App    2.015161  
     134Ap     2.023682    66App    2.051877   135Ap     2.068841  
     136Ap     2.093625   137Ap     2.102974    67App    2.139047  
     138Ap     2.155099   139Ap     2.161919   140Ap     2.170385  
     141Ap     2.196382   142Ap     2.256203    68App    2.355860  
     143Ap     2.423208   144Ap     2.481466   145Ap     2.491513  
     146Ap     2.539360   147Ap     2.565622   148Ap     2.647317  
      69App    2.695747   149Ap     2.740145    70App    2.767412  
     150Ap     2.833145    71App    2.860432   151Ap     2.900142  
     152Ap     2.947294   153Ap     2.989235    72App    3.029237  
     154Ap     3.036765   155Ap     3.099184   156Ap     3.115314  
      73App    3.134516    74App    3.150894   157Ap     3.174836  
     158Ap     3.201022   159Ap     3.209116    75App    3.219367  
     160Ap     3.235896    76App    3.294848    77App    3.302885  
      78App    3.344523   161Ap     3.346587   162Ap     3.370727  
     163Ap     3.413801    79App    3.427733   164Ap     3.428611  
     165Ap     3.446167    80App    3.448186    81App    3.458574  
      82App    3.481121   166Ap     3.496264    83App    3.501261  
     167Ap     3.514118   168Ap     3.527039   169Ap     3.566742  
     170Ap     3.599221    84App    3.603557    85App    3.607210  
     171Ap     3.612378    86App    3.630131    87App    3.643598  
     172Ap     3.645234   173Ap     3.658979    88App    3.671110  
     174Ap     3.701708   175Ap     3.725024   176Ap     3.732920  
      89App    3.749592   177Ap     3.764423    90App    3.784334  
     178Ap     3.804201    91App    3.820224   179Ap     3.837034  
     180Ap     3.872781   181Ap     3.915936   182Ap     3.947994  
      92App    3.954168    93App    3.976559   183Ap     4.023756  
      94App    4.045124   184Ap     4.065680   185Ap     4.084919  
      95App    4.097254   186Ap     4.115094    96App    4.165005  
     187Ap     4.181692    97App    4.194713   188Ap     4.253837  
     189Ap     4.287765    98App    4.293968   190Ap     4.304233  
      99App    4.322345   100App    4.344959   191Ap     4.367790  
     101App    4.379669   102App    4.387587   192Ap     4.395150  
     193Ap     4.420555   194Ap     4.433651   103App    4.435239  
     195Ap     4.469819   104App    4.494675   196Ap     4.510859  
     105App    4.548126   197Ap     4.577820   198Ap     4.593248  
     106App    4.609590   199Ap     4.639169   200Ap     4.664024  
     201Ap     4.698318   202Ap     4.732820   203Ap     4.747973  
     204Ap     4.773994   205Ap     4.813114   107App    4.822012  
     206Ap     4.893542   207Ap     4.968126   208Ap     5.039424  
     209Ap     5.064755   210Ap     5.087430   211Ap     5.106440  
     108App    5.118460   109App    5.121987   110App    5.167344  
     212Ap     5.177229   213Ap     5.219980   111App    5.226025  
     112App    5.230842   214Ap     5.248922   113App    5.299915  
     215Ap     5.308525   114App    5.356579   216Ap     5.394400  
     217Ap     5.430872   115App    5.432699   218Ap     5.507691  
     219Ap     5.539470   116App    5.545649   117App    5.561047  
     220Ap     5.620208   221Ap     5.658024   118App    5.673324  
     222Ap     5.712877   119App    5.721406   223Ap     5.723834  
     120App    5.773330   224Ap     5.786894   225Ap     5.836734  
     121App    5.890151   122App    5.941863   226Ap     5.942697  
     227Ap     5.981004   123App    5.997357   124App    6.021738  
     228Ap     6.041571   229Ap     6.095235   125App    6.172010  
     230Ap     6.174668   231Ap     6.204459   126App    6.244556  
     232Ap     6.268668   233Ap     6.313203   234Ap     6.322973  
     235Ap     6.481280   236Ap     6.612859   237Ap     6.765025  
     238Ap     6.891352   239Ap     6.986753   240Ap     7.134757  
     241Ap     7.218818   242Ap     7.313793   243Ap     7.333955  
     244Ap     7.490147   245Ap    24.591174   246Ap    24.891363  
     247Ap    34.170393   248Ap    34.284695   249Ap    34.730788  
     127App   35.364846   250Ap    35.432872   251Ap    35.673739  
     252Ap    43.981121   253Ap   118.901372  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.52839395695946

   => Energetics <=

    Nuclear Repulsion Energy =            334.7598360608320149
    One-Electron Energy =               -1514.1136004258023604
    Two-Electron Energy =                 638.8253704080109401
    Total Energy =                       -540.5283939569594622



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:   175.1517      Y:   -19.8605      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -180.3470      Y:    20.9661      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -5.1953      Y:     1.1056      Z:     0.0000     Total:     5.3117

  Dipole Moment: [D]
     X:   -13.2052      Y:     2.8102      Z:     0.0000     Total:    13.5010


*** tstop() called on g1 at Wed Mar 13 12:38:47 2019
Module time:
	user time   =     111.46 seconds =       1.86 minutes
	system time =       1.09 seconds =       0.02 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =     330.23 seconds =       5.50 minutes
	system time =       2.85 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: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5283939569594622 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4634073272968409 [Eh]
	 Opposite-Spin Energy      =      -1.2031566892242802 [Eh]
	 Correlation Energy        =      -1.6665640165211211 [Eh]
	 Total Energy              =    -542.1949579734805411 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1544691090989470 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4437880270691361 [Eh]
	 SCS Correlation Energy    =      -1.5982571361680831 [Eh]
	 SCS Total Energy          =    -542.1266510931275207 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:38:52 2019
Module time:
	user time   =      13.82 seconds =       0.23 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     344.05 seconds =       5.73 minutes
	system time =       3.31 seconds =       0.06 minutes
	total time  =        117 seconds =       1.95 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19495797348054)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.052126307124        0.000000000000        0.000000000000
        2     -542.194957973481      -89.628227539481      -89.628227539481

   => 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   -89.628228
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            3.807222835555    -0.413639885334     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13273  B =      0.00880  C =      0.00827 [cm^-1]
  Rotational constants: A =   3979.07523  B =    263.78042  C =    247.78199 [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 2.7663507341E-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:   -30.94894981271716   -3.09489e+01   2.63091e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -174.01346336465042   -1.43065e+02   2.77965e-01 
   @DF-RHF iter   2:  -290.04557071261161   -1.16032e+02   1.55151e-01 DIIS
   @DF-RHF iter   3:  -295.26910005057732   -5.22353e+00   3.19831e-02 DIIS
   @DF-RHF iter   4:  -296.68378397290968   -1.41468e+00   7.49280e-03 DIIS
   @DF-RHF iter   5:  -296.72498166415681   -4.11977e-02   1.36328e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72733685633352   -2.35519e-03   1.82857e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72733867205142   -1.81572e-06   2.79745e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72733867205619   -4.77485e-12   1.91614e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.439206     2Ap    -5.287729     3Ap    -5.287563  
       1App   -5.287415     4Ap    -1.981268     5Ap    -1.981253  
       2App   -1.981110     3App   -1.980938     6Ap    -1.980908  
       7Ap    -0.585500     4App   -0.106981     8Ap    -0.106484  
       9Ap    -0.105959  

    Virtual:                                                              

      10Ap     0.199997    11Ap     0.245310    12Ap     0.291756  
       5App    0.344428    13Ap     0.344429    14Ap     0.368844  
      15Ap     0.420635    16Ap     0.442482    17Ap     0.487486  
       6App    0.512981    18Ap     0.534562    19Ap     0.589033  
      20Ap     0.643628     7App    0.649270    21Ap     0.659423  
      22Ap     0.707262     8App    0.723841    23Ap     0.735246  
      24Ap     0.784935    25Ap     0.812538     9App    0.814616  
      10App    0.828550    26Ap     0.837881    27Ap     0.852973  
      11App    0.881662    28Ap     0.884845    12App    0.888501  
      29Ap     0.897099    30Ap     0.924330    31Ap     0.956541  
      13App    1.005785    32Ap     1.049652    33Ap     1.088865  
      34Ap     1.158625    35Ap     1.190101    36Ap     1.238662  
      37Ap     1.266794    38Ap     1.381899    39Ap     1.451074  
      14App    1.641577    40Ap     1.707329    41Ap     1.779536  
      42Ap     1.808679    43Ap     1.853156    44Ap     1.891299  
      45Ap     1.941866    46Ap     2.009615    15App    2.070867  
      47Ap     2.103477    16App    2.132670    17App    2.175119  
      48Ap     2.180712    49Ap     2.251098    18App    2.273672  
      50Ap     2.301083    19App    2.306572    51Ap     2.349089  
      20App    2.385079    21App    2.399649    52Ap     2.407798  
      53Ap     2.440961    54Ap     2.467862    22App    2.512046  
      55Ap     2.513587    56Ap     2.571190    23App    2.585696  
      57Ap     2.719072    58Ap     2.760897    59Ap     2.782046  
      24App    2.807743    60Ap     2.834743    25App    2.969307  
      61Ap     2.975154    26App    2.980955    62Ap     3.054029  
      63Ap     3.103734    64Ap     3.173222    27App    3.255028  
      65Ap     3.258618    66Ap     3.283765    67Ap     3.338818  
      68Ap     3.397976    69Ap     3.522045    70Ap     3.558158  
      28App    3.581321    71Ap     3.631975    72Ap     3.752217  
      73Ap     4.020331    29App    4.020486    30App    4.051050  
      31App    4.127919    32App    4.170740    33App    4.181186  
      34App    4.224860    74Ap     4.367766    35App    4.372660  
      75Ap     4.419958    36App    4.468418    76Ap     4.485061  
      37App    4.508799    77Ap     4.568780    78Ap     4.747239  
      79Ap     4.874556    80Ap     5.002401    81Ap     5.103246  
      82Ap     5.163915    38App    5.295138    83Ap     5.332911  
      84Ap     5.525608    85Ap     5.982177    86Ap     6.277855  
      87Ap     6.325329    88Ap     6.404830    89Ap     6.471713  
      39App   19.431505    90Ap    19.488181    91Ap    19.562991  
      92Ap    19.620067    93Ap    19.805962    94Ap    26.840722  
      95Ap    26.951365    96Ap    27.024316    97Ap    56.777438  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72733867205619

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2300487159557179
    Two-Electron Energy =                 228.5027100438995262
    Total Energy =                       -296.7273386720561916


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            3.807222835555    -0.413639885334     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13273  B =      0.00880  C =      0.00827 [cm^-1]
  Rotational constants: A =   3979.07523  B =    263.78042  C =    247.78199 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1370792263E-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:  -296.73182690864724   -2.96732e+02   1.12546e-03 
   @DF-RHF iter   1:  -296.74244731227509   -1.06204e-02   1.53793e-04 
   @DF-RHF iter   2:  -296.74343312847571   -9.85816e-04   4.90205e-05 DIIS
   @DF-RHF iter   3:  -296.74356920477993   -1.36076e-04   1.45291e-05 DIIS
   @DF-RHF iter   4:  -296.74357414203467   -4.93725e-06   4.55745e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74357494593380   -8.03899e-07   3.73925e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357494593465   -8.52651e-13   3.48686e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464599     2Ap    -5.312785     1App   -5.312783  
       3Ap    -5.312781     4Ap    -2.006685     2App   -2.006684  
       5Ap    -2.006684     6Ap    -2.006677     3App   -2.006676  
       7Ap    -0.607667     4App   -0.126066     8Ap    -0.126034  
       9Ap    -0.126024  

    Virtual:                                                              

      10Ap     0.137425    11Ap     0.165379    12Ap     0.172814  
       5App    0.181797    13Ap     0.186024    14Ap     0.194020  
      15Ap     0.225299     6App    0.232260    16Ap     0.247367  
      17Ap     0.262903    18Ap     0.264940     7App    0.274868  
      19Ap     0.299892    20Ap     0.313519     8App    0.318146  
      21Ap     0.327046    22Ap     0.333607     9App    0.335785  
      23Ap     0.342271    10App    0.349533    24Ap     0.363696  
      25Ap     0.374058    11App    0.382756    26Ap     0.385235  
      12App    0.392771    27Ap     0.394652    28Ap     0.402095  
      29Ap     0.411653    30Ap     0.431570    13App    0.435210  
      31Ap     0.441848    14App    0.442402    32Ap     0.445010  
      33Ap     0.463746    15App    0.471855    34Ap     0.479705  
      35Ap     0.491930    16App    0.500104    36Ap     0.508151  
      37Ap     0.517262    17App    0.523523    38Ap     0.535972  
      18App    0.551254    39Ap     0.559854    40Ap     0.560610  
      19App    0.567665    41Ap     0.573188    42Ap     0.582874  
      20App    0.584188    21App    0.589910    43Ap     0.599859  
      44Ap     0.615235    45Ap     0.634748    46Ap     0.641354  
      22App    0.642423    47Ap     0.647509    48Ap     0.655933  
      49Ap     0.669867    50Ap     0.678277    23App    0.692122  
      51Ap     0.693805    52Ap     0.712036    24App    0.715865  
      25App    0.718462    53Ap     0.729542    54Ap     0.745025  
      26App    0.746145    55Ap     0.756422    27App    0.764713  
      28App    0.767535    56Ap     0.780333    29App    0.795678  
      57Ap     0.804871    58Ap     0.814586    59Ap     0.841075  
      60Ap     0.846118    30App    0.846672    61Ap     0.851978  
      31App    0.856513    62Ap     0.864729    63Ap     0.883271  
      64Ap     0.887983    65Ap     0.896620    66Ap     0.911547  
      32App    0.930242    33App    0.939799    67Ap     0.954052  
      68Ap     0.979900    69Ap     0.989962    70Ap     1.027164  
      34App    1.031083    71Ap     1.048866    35App    1.050239  
      72Ap     1.068404    73Ap     1.086310    74Ap     1.108801  
      75Ap     1.142445    76Ap     1.147115    36App    1.168019  
      77Ap     1.206073    78Ap     1.239944    79Ap     1.323821  
      80Ap     1.326848    37App    1.355544    81Ap     1.370870  
      82Ap     1.386249    38App    1.390868    83Ap     1.396436  
      39App    1.397297    40App    1.405382    84Ap     1.410717  
      85Ap     1.426556    41App    1.432956    86Ap     1.442458  
      42App    1.448056    87Ap     1.456160    88Ap     1.506960  
      43App    1.507360    89Ap     1.509191    44App    1.519157  
      90Ap     1.522946    45App    1.536215    91Ap     1.538959  
      92Ap     1.561227    46App    1.573759    93Ap     1.575275  
      94Ap     1.602337    95Ap     1.613980    47App    1.631655  
      96Ap     1.638649    97Ap     1.660950    48App    1.674614  
      98Ap     1.688422    49App    1.694697    99Ap     1.696625  
     100Ap     1.715974   101Ap     1.722902    50App    1.728378  
      51App    1.739950   102Ap     1.753234   103Ap     1.763037  
     104Ap     1.785610    52App    1.787298   105Ap     1.789211  
     106Ap     1.808495    53App    1.844855   107Ap     1.859935  
      54App    1.868420   108Ap     1.875822   109Ap     1.892061  
     110Ap     1.929894    55App    1.934470   111Ap     1.948387  
     112Ap     1.958184   113Ap     1.969239   114Ap     1.984925  
      56App    1.985581    57App    2.040962   115Ap     2.056159  
      58App    2.070706   116Ap     2.083040   117Ap     2.088309  
      59App    2.116375   118Ap     2.155017   119Ap     2.174699  
     120Ap     2.196809    60App    2.200755   121Ap     2.242513  
     122Ap     2.274229    61App    2.279757   123Ap     2.288221  
      62App    2.309824   124Ap     2.390963   125Ap     2.446051  
      63App    2.504086    64App    2.520161   126Ap     2.537823  
     127Ap     2.544549   128Ap     2.575129   129Ap     2.605024  
     130Ap     2.629473    65App    2.727827   131Ap     2.735392  
     132Ap     2.752116    66App    2.828416   133Ap     2.844236  
     134Ap     2.958773   135Ap     3.025238   136Ap     3.099531  
     137Ap     3.201536   138Ap     3.220974   139Ap     3.270710  
     140Ap     3.393236   141Ap     3.403578   142Ap     3.588210  
     143Ap     3.648694    67App    3.751260   144Ap     3.756351  
      68App    3.757572    69App    3.760239   145Ap     3.780894  
      70App    3.803565    71App    3.836665   146Ap     3.841284  
     147Ap     3.865596    72App    3.874655    73App    3.938289  
      74App    3.961269    75App    3.990513   148Ap     3.990961  
      76App    3.999388   149Ap     4.051757   150Ap     4.058091  
      77App    4.075978   151Ap     4.089546   152Ap     4.148876  
      78App    4.150906    79App    4.158335   153Ap     4.191967  
     154Ap     4.205837   155Ap     4.271599   156Ap     4.286115  
      80App    4.308281   157Ap     4.340992    81App    4.366107  
     158Ap     4.378493   159Ap     4.411833   160Ap     4.439145  
      82App    4.461695   161Ap     4.495972    83App    4.498317  
      84App    4.530483   162Ap     4.550173   163Ap     4.576178  
      85App    4.614079   164Ap     4.648501   165Ap     4.697750  
      86App    4.715638   166Ap     4.722774   167Ap     4.724314  
      87App    4.727577    88App    4.751497    89App    4.761342  
     168Ap     4.783355   169Ap     4.800283    90App    4.806579  
      91App    4.831631   170Ap     4.845574   171Ap     4.848783  
     172Ap     4.876578    92App    4.892612   173Ap     4.903229  
      93App    4.908864   174Ap     4.921948    94App    4.941770  
     175Ap     4.962900    95App    4.964351    96App    4.983372  
      97App    4.997442   176Ap     5.007250   177Ap     5.017606  
      98App    5.022651    99App    5.038130   178Ap     5.038930  
     179Ap     5.078443   180Ap     5.090364   181Ap     5.135201  
     100App    5.145377   101App    5.160618   182Ap     5.162455  
     183Ap     5.192139   184Ap     5.233498   102App    5.251022  
     185Ap     5.253865   186Ap     5.300868   187Ap     5.314259  
     188Ap     5.356514   103App    5.388655   189Ap     5.406832  
     190Ap     5.450045   191Ap     5.482780   192Ap     5.543971  
     104App    5.570855   193Ap     5.572118   194Ap     5.590007  
     195Ap     5.621791   196Ap     5.637281   197Ap     5.687771  
     198Ap     5.763670   199Ap     5.872075   200Ap     5.920120  
     201Ap     5.945609   202Ap     6.000538   203Ap     6.042752  
     105App    6.056879   204Ap     6.138618   106App    6.168217  
     205Ap     6.287458   107App    6.302463   206Ap     6.313442  
     108App    6.393172   109App    6.439722   207Ap     6.450186  
     110App    6.528969   208Ap     6.542980   111App    6.544651  
     112App    6.601550   209Ap     6.628361   113App    6.677748  
     210Ap     6.706199   114App    6.838218   211Ap     6.842470  
     115App    6.865810   212Ap     6.884720   213Ap     7.028509  
     214Ap     7.063837   116App    7.148649   215Ap     7.218682  
     216Ap     7.231392   117App    7.272041   118App    7.369485  
     217Ap     7.373818   119App    7.434068   120App    7.466955  
     121App    7.488952   122App    7.504509   218Ap     7.543959  
     123App    7.603291   124App    7.636408   219Ap     7.682301  
     220Ap     7.742744   125App    7.848816   221Ap     7.908855  
     126App    7.972560   222Ap     8.034828   223Ap     8.056463  
     224Ap     8.143261   225Ap     8.179291   226Ap     8.260953  
     227Ap     8.424705   228Ap     8.484650   229Ap     8.754790  
     230Ap     8.784368   231Ap     8.913053   232Ap     8.932056  
     233Ap     9.083565   234Ap     9.490200   235Ap     9.541844  
     236Ap     9.590881   237Ap     9.692224   238Ap     9.888440  
     239Ap     9.961893   240Ap    11.567422   241Ap    11.750193  
     242Ap    15.013373   243Ap    15.093408   244Ap    15.447017  
     127App   35.511156   245Ap    35.571017   246Ap    35.804316  
     247Ap    44.110716   248Ap    67.470327   249Ap    67.652410  
     250Ap    94.763738   251Ap    94.893828   252Ap    95.356068  
     253Ap   119.045420  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357494593465

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6428605764223221
    Two-Electron Energy =                 227.8992856304876682
    Total Energy =                       -296.7435749459346539



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:   179.8652      Y:   -19.5417      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -187.0606      Y:    20.3232      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.1954      Y:     0.7815      Z:     0.0000     Total:     7.2378

  Dipole Moment: [D]
     X:   -18.2890      Y:     1.9864      Z:     0.0000     Total:    18.3965


*** tstop() called on g1 at Wed Mar 13 12:39:21 2019
Module time:
	user time   =      91.10 seconds =       1.52 minutes
	system time =       0.28 seconds =       0.00 minutes
	total time  =         29 seconds =       0.48 minutes
Total time:
	user time   =     435.56 seconds =       7.26 minutes
	system time =       3.59 seconds =       0.06 minutes
	total time  =        146 seconds =       2.43 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:39:21 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7435749459346539 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2130179295170125 [Eh]
	 Opposite-Spin Energy      =      -0.3845723193688941 [Eh]
	 Correlation Energy        =      -0.5975902488859066 [Eh]
	 Total Energy              =    -297.3411651948205758 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0710059765056708 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4614867832426729 [Eh]
	 SCS Correlation Energy    =      -0.5324927597483438 [Eh]
	 SCS Total Energy          =    -297.2760677056829763 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:39:25 2019
Module time:
	user time   =       9.67 seconds =       0.16 minutes
	system time =       0.25 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     445.23 seconds =       7.42 minutes
	system time =       3.84 seconds =       0.06 minutes
	total time  =        150 seconds =       2.50 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34116519482058)

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


*** tstart() called on g1
*** at Wed Mar 13 12:39:25 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 = 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)           3.807222835555    -0.413639885334     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13273  B =      0.00880  C =      0.00827 [cm^-1]
  Rotational constants: A =   3979.07523  B =    263.78042  C =    247.78199 [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 2.7663507341E-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:  -241.08685579094180   -2.41087e+02   8.31185e-02 
   @DF-RHF iter   1:  -243.22986160497899   -2.14301e+00   1.04198e-02 
   @DF-RHF iter   2:  -243.36132628922255   -1.31465e-01   4.27718e-03 DIIS
   @DF-RHF iter   3:  -243.38526135927179   -2.39351e-02   1.01203e-03 DIIS
   @DF-RHF iter   4:  -243.38753169072160   -2.27033e-03   2.53951e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38770836785011   -1.76677e-04   8.23844e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38770836969084   -1.84073e-09   4.51110e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793929     2Ap   -15.792398     3Ap   -15.792039  
       4Ap   -11.601169     5Ap   -11.447566     6Ap    -1.525499  
       7Ap    -1.389875     8Ap    -1.375768     9Ap    -1.136104  
      10Ap    -1.037923    11Ap    -0.980012    12Ap    -0.940684  
      13Ap    -0.865222    14Ap    -0.861636     1App   -0.827957  
      15Ap    -0.801297     2App   -0.746826    16Ap    -0.727909  
       3App   -0.623882     4App   -0.594399  

    Virtual:                                                              

      17Ap    -0.026614     5App    0.006095    18Ap     0.009591  
      19Ap     0.022153    20Ap     0.045581    21Ap     0.074594  
      22Ap     0.102833    23Ap     0.111408     6App    0.115278  
       7App    0.124078    24Ap     0.124684    25Ap     0.175067  
      26Ap     0.185036    27Ap     0.224513    28Ap     0.309006  
      29Ap     0.324140    30Ap     0.345386    31Ap     0.380789  
       8App    0.471043    32Ap     0.490377    33Ap     0.520095  
       9App    0.533875    34Ap     0.543428    35Ap     0.569150  
      36Ap     0.575313    37Ap     0.697121    38Ap     0.715659  
      39Ap     0.718008    10App    0.723441    40Ap     0.743502  
      41Ap     0.771209    11App    0.816613    42Ap     0.826394  
      12App    0.835484    43Ap     0.850732    13App    0.883309  
      44Ap     0.885347    45Ap     0.901297    46Ap     0.927768  
      14App    0.933540    47Ap     0.944255    15App    0.962481  
      48Ap     0.980474    49Ap     0.999081    16App    1.046429  
      50Ap     1.058129    51Ap     1.089534    52Ap     1.104408  
      53Ap     1.157863    54Ap     1.199775    17App    1.232850  
      55Ap     1.276554    18App    1.290224    19App    1.300459  
      56Ap     1.306796    20App    1.378562    21App    1.404891  
      57Ap     1.419353    58Ap     1.441772    59Ap     1.523505  
      22App    1.618348    23App    1.669886    60Ap     1.748787  
      61Ap     1.796939    24App    1.850200    25App    1.891709  
      62Ap     1.893656    26App    1.940179    63Ap     1.943937  
      64Ap     1.953646    65Ap     1.980575    66Ap     2.006263  
      67Ap     2.013974    27App    2.067770    68Ap     2.101721  
      69Ap     2.150371    70Ap     2.190923    71Ap     2.290776  
      72Ap     2.359282    73Ap     2.421975    28App    2.425672  
      74Ap     2.434762    75Ap     2.502002    76Ap     2.582511  
      29App    2.597313    77Ap     2.639508    30App    2.653936  
      31App    2.686296    32App    2.780542    78Ap     2.807537  
      33App    2.927700    34App    2.974561    79Ap     3.072644  
      35App    3.115665    80Ap     3.140549    81Ap     3.182097  
      82Ap     3.183540    83Ap     3.264024    84Ap     3.345144  
      85Ap     3.392747    86Ap     3.444464    87Ap     3.812635  
      88Ap     3.877633    36App    7.682002    89Ap     7.708691  
      90Ap     7.753292    91Ap     9.191109    37App   10.110197  
      92Ap    10.113681    38App   10.116178    93Ap    10.144173  
      94Ap    10.380697    39App   53.905329    95Ap    54.019963  
      96Ap    54.214589    97Ap   128.500881  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38770836969084

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9372944206384091
    Two-Electron Energy =                 266.1065541666201852
    Total Energy =                       -243.3877083696908699


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           3.807222835555    -0.413639885334     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13273  B =      0.00880  C =      0.00827 [cm^-1]
  Rotational constants: A =   3979.07523  B =    263.78042  C =    247.78199 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1370792263E-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:  -243.52175574954606   -2.43522e+02   1.33925e-02 
   @DF-RHF iter   1:  -243.66288476235746   -1.41129e-01   4.22847e-04 
   @DF-RHF iter   2:  -243.66380574634115   -9.20984e-04   7.46771e-05 DIIS
   @DF-RHF iter   3:  -243.66386786528346   -6.21189e-05   2.76067e-05 DIIS
   @DF-RHF iter   4:  -243.66387720123828   -9.33595e-06   6.98038e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66387818137116   -9.80133e-07   1.47975e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66387818137150   -3.41061e-13   1.00765e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789446     2Ap   -15.789404     3Ap   -15.787234  
       4Ap   -11.595706     5Ap   -11.440102     6Ap    -1.535175  
       7Ap    -1.400432     8Ap    -1.387127     9Ap    -1.142943  
      10Ap    -1.041973    11Ap    -0.976940    12Ap    -0.938325  
      13Ap    -0.861673    14Ap    -0.858959     1App   -0.826208  
      15Ap    -0.797557     2App   -0.745527    16Ap    -0.727158  
       3App   -0.622263     4App   -0.592821  

    Virtual:                                                              

      17Ap    -0.083991    18Ap    -0.059292    19Ap    -0.057696  
       5App   -0.051649    20Ap    -0.033342    21Ap    -0.030551  
      22Ap    -0.011282     6App   -0.010653    23Ap    -0.006584  
      24Ap     0.018067     7App    0.020608    25Ap     0.040721  
      26Ap     0.045376     8App    0.051702    27Ap     0.052149  
      28Ap     0.060714     9App    0.061497    10App    0.066250  
      29Ap     0.076741    30Ap     0.091527    31Ap     0.097043  
      11App    0.099512    12App    0.112092    32Ap     0.117890  
      13App    0.129268    33Ap     0.130277    34Ap     0.135917  
      35Ap     0.139622    36Ap     0.152173    14App    0.156057  
      37Ap     0.159094    38Ap     0.167375    15App    0.181028  
      39Ap     0.186487    16App    0.194413    40Ap     0.194801  
      41Ap     0.203853    42Ap     0.218650    17App    0.223697  
      43Ap     0.227461    44Ap     0.237743    18App    0.242270  
      45Ap     0.247744    46Ap     0.257002    19App    0.257336  
      47Ap     0.268260    48Ap     0.282190    49Ap     0.283535  
      20App    0.290681    50Ap     0.303215    51Ap     0.321515  
      21App    0.328076    52Ap     0.328130    22App    0.332148  
      53Ap     0.332407    23App    0.339480    54Ap     0.351627  
      55Ap     0.360365    56Ap     0.366714    57Ap     0.390586  
      58Ap     0.397871    59Ap     0.407967    24App    0.414284  
      60Ap     0.420165    61Ap     0.423770    25App    0.425438  
      62Ap     0.438809    26App    0.446614    63Ap     0.452952  
      64Ap     0.466558    65Ap     0.479595    27App    0.486446  
      66Ap     0.500118    67Ap     0.507801    68Ap     0.519668  
      28App    0.532520    69Ap     0.544451    29App    0.551281  
      30App    0.559638    70Ap     0.561996    71Ap     0.567564  
      31App    0.582620    32App    0.586124    72Ap     0.590787  
      33App    0.623222    73Ap     0.628906    74Ap     0.643053  
      75Ap     0.658305    34App    0.663160    35App    0.665187  
      76Ap     0.678327    77Ap     0.704208    78Ap     0.714998  
      79Ap     0.736158    36App    0.744529    80Ap     0.759005  
      81Ap     0.773259    82Ap     0.774571    37App    0.784476  
      83Ap     0.789855    38App    0.790140    84Ap     0.797131  
      85Ap     0.821962    86Ap     0.839705    87Ap     0.855774  
      88Ap     0.879161    89Ap     0.895170    90Ap     0.902742  
      39App    0.927784    91Ap     0.961696    40App    0.963276  
      92Ap     0.984509    93Ap     0.994582    94Ap     1.005327  
      41App    1.006664    95Ap     1.022791    96Ap     1.048018  
      42App    1.060299    97Ap     1.061277    43App    1.068259  
      98Ap     1.088044    44App    1.093127    99Ap     1.132697  
      45App    1.138886   100Ap     1.159810   101Ap     1.183492  
      46App    1.184053    47App    1.205509   102Ap     1.210979  
      48App    1.257641   103Ap     1.278388   104Ap     1.301686  
      49App    1.311181   105Ap     1.319913   106Ap     1.342604  
     107Ap     1.365181   108Ap     1.377802    50App    1.381599  
     109Ap     1.394318   110Ap     1.435159   111Ap     1.459690  
     112Ap     1.476945    51App    1.503578   113Ap     1.522637  
     114Ap     1.543863    52App    1.558761   115Ap     1.575738  
     116Ap     1.604525   117Ap     1.616946    53App    1.638791  
     118Ap     1.650506   119Ap     1.673226    54App    1.675978  
      55App    1.721720   120Ap     1.738285    56App    1.820358  
      57App    1.833455   121Ap     1.833949    58App    1.844217  
     122Ap     1.847375    59App    1.853989    60App    1.878238  
     123Ap     1.883063   124Ap     1.905193   125Ap     1.922474  
     126Ap     1.939037    61App    1.957874   127Ap     1.959632  
     128Ap     1.984484   129Ap     2.014002    62App    2.019739  
     130Ap     2.035022   131Ap     2.046247   132Ap     2.094964  
     133Ap     2.123446    63App    2.166322    64App    2.183667  
     134Ap     2.213873   135Ap     2.266617    65App    2.269719  
     136Ap     2.274080   137Ap     2.305355   138Ap     2.367557  
     139Ap     2.391879   140Ap     2.419884   141Ap     2.501553  
      66App    2.553075   142Ap     2.597132   143Ap     2.609902  
      67App    2.627756    68App    2.695948   144Ap     2.704635  
     145Ap     2.770705   146Ap     2.810325   147Ap     2.847778  
      69App    2.887924   148Ap     2.893189   149Ap     2.951890  
     150Ap     2.968469    70App    2.993390    71App    3.005536  
     151Ap     3.032590   152Ap     3.055242   153Ap     3.068287  
      72App    3.069189   154Ap     3.083461    73App    3.151638  
      74App    3.162118    75App    3.187005   155Ap     3.201169  
     156Ap     3.224745   157Ap     3.277462   158Ap     3.285179  
      76App    3.286713    77App    3.300325   159Ap     3.301951  
      78App    3.308916    79App    3.335424    80App    3.353961  
     160Ap     3.354706   161Ap     3.371944   162Ap     3.387881  
     163Ap     3.424468   164Ap     3.453901    81App    3.487373  
     165Ap     3.513184    82App    3.523834   166Ap     3.563730  
     167Ap     3.583954   168Ap     3.597192    83App    3.597837  
      84App    3.632919    85App    3.663448   169Ap     3.675072  
     170Ap     3.701225   171Ap     3.706972    86App    3.756444  
     172Ap     3.783359    87App    3.826106   173Ap     3.850219  
     174Ap     3.881023    88App    3.904746    89App    3.937922  
     175Ap     3.941008   176Ap     3.954467    90App    4.020334  
     177Ap     4.035737    91App    4.048168   178Ap     4.091342  
     179Ap     4.114935    92App    4.132526   180Ap     4.152760  
      93App    4.180735    94App    4.207312   181Ap     4.216561  
      95App    4.222911    96App    4.240054   182Ap     4.244822  
     183Ap     4.271130   184Ap     4.283422    97App    4.288559  
     185Ap     4.313388    98App    4.352210   186Ap     4.364074  
     187Ap     4.387350    99App    4.392260   188Ap     4.434207  
     189Ap     4.448794   100App    4.462528   190Ap     4.489076  
     191Ap     4.518102   192Ap     4.543602   193Ap     4.584771  
     194Ap     4.595447   195Ap     4.618556   196Ap     4.654138  
     101App    4.673957   197Ap     4.738761   198Ap     4.823839  
     199Ap     4.886565   200Ap     4.928971   201Ap     4.945733  
     202Ap     4.956333   102App    4.968820   103App    4.981037  
     104App    5.022595   203Ap     5.030230   105App    5.065504  
     204Ap     5.069648   106App    5.075676   205Ap     5.143327  
     107App    5.149614   108App    5.203833   206Ap     5.246006  
     109App    5.275700   207Ap     5.288605   208Ap     5.353029  
     209Ap     5.392221   110App    5.394642   111App    5.410476  
     210Ap     5.464134   211Ap     5.505644   112App    5.516430  
     212Ap     5.562142   213Ap     5.576961   113App    5.576963  
     114App    5.614368   214Ap     5.639460   215Ap     5.680862  
     115App    5.744658   216Ap     5.793416   116App    5.796361  
     217Ap     5.825890   117App    5.855045   118App    5.868692  
     218Ap     5.899583   219Ap     5.942818   220Ap     6.006320  
     119App    6.014464   221Ap     6.050675   120App    6.086897  
     222Ap     6.111445   223Ap     6.152742   224Ap     6.176669  
     225Ap     6.324299   226Ap     6.446142   227Ap     6.607550  
     228Ap     6.742274   229Ap     6.833761   230Ap     6.985123  
     231Ap     7.072079   232Ap     7.163929   233Ap     7.171014  
     234Ap     7.331249   121App   10.000350   235Ap    10.044852  
     122App   10.045724   123App   10.049164   236Ap    10.057443  
     237Ap    10.070253   124App   10.090642   238Ap    10.135948  
     239Ap    10.184047   240Ap    10.455362   125App   12.528269  
     241Ap    12.561246   126App   12.579602   242Ap    12.659544  
     243Ap    12.795801   244Ap    17.234088   245Ap    24.433733  
     246Ap    24.745640   247Ap    34.026057   248Ap    34.112490  
     249Ap    34.563202   127App   83.990582   250Ap    84.060845  
     251Ap    84.327907   252Ap    88.501007   253Ap   289.176334  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66387818137150

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4998727982949731
    Two-Electron Energy =                 266.3929627325961178
    Total Energy =                       -243.6638781813715013



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:     0.0109      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0109      Y:     0.5629      Z:     0.0000     Total:     0.5630

  Dipole Moment: [D]
     X:     0.0278      Y:     1.4307      Z:     0.0000     Total:     1.4310


*** tstop() called on g1 at Wed Mar 13 12:40:01 2019
Module time:
	user time   =     102.55 seconds =       1.71 minutes
	system time =       0.29 seconds =       0.00 minutes
	total time  =         36 seconds =       0.60 minutes
Total time:
	user time   =     547.79 seconds =       9.13 minutes
	system time =       4.14 seconds =       0.07 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: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6638781813715013 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393311836515422 [Eh]
	 Opposite-Spin Energy      =      -0.8069414922038795 [Eh]
	 Correlation Energy        =      -1.0462726758554217 [Eh]
	 Total Energy              =    -244.7101508572269211 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797770612171807 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9683297906446553 [Eh]
	 SCS Correlation Energy    =      -1.0481068518618359 [Eh]
	 SCS Total Energy          =    -244.7119850332333328 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:40:05 2019
Module time:
	user time   =      10.61 seconds =       0.18 minutes
	system time =       0.30 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     558.40 seconds =       9.31 minutes
	system time =       4.44 seconds =       0.07 minutes
	total time  =        190 seconds =       3.17 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71015085722692)

   ==> 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            3.807222835555    -0.413639885334     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13273  B =      0.00880  C =      0.00827 [cm^-1]
  Rotational constants: A =   3979.07523  B =    263.78042  C =    247.78199 [MHz]
  Nuclear repulsion =  331.226000079870687

  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 2.7663507341E-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:  -288.41239572306347   -2.88412e+02   2.66850e-01 
   @DF-RHF iter   1:  -431.95113637417842   -1.43539e+02   2.52889e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -418.74999656149760    1.32011e+01   2.18440e-01 DIIS
   @DF-RHF iter   3:  -508.22167759376805   -8.94717e+01   1.11226e-01 DIIS
   @DF-RHF iter   4:  -454.83758228004200    5.33841e+01   1.17590e-01 DIIS
   @DF-RHF iter   5:  -530.91044233853427   -7.60729e+01   4.38620e-02 DIIS
   @DF-RHF iter   6:  -539.87538375545955   -8.96494e+00   1.27495e-02 DIIS
   @DF-RHF iter   7:  -540.19044527774520   -3.15062e-01   4.72787e-03 DIIS
   @DF-RHF iter   8:  -540.22781725920618   -3.73720e-02   2.64849e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.24482145423997   -1.70042e-02   8.29997e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.24484880321461   -2.73490e-05   2.46095e-07 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.24484880347939   -2.64777e-10   1.54232e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.660815     2Ap   -15.640083     3Ap   -15.610919  
       4Ap   -11.448278     5Ap   -11.306648     6Ap    -7.596616  
       7Ap    -5.446317     8Ap    -5.444886     1App   -5.444054  
       9Ap    -2.140464    10Ap    -2.139911     2App   -2.139033  
       3App   -2.137811    11Ap    -2.137731    12Ap    -1.374996  
      13Ap    -1.235362    14Ap    -1.230343    15Ap    -0.988060  
      16Ap    -0.894649    17Ap    -0.834579    18Ap    -0.794988  
      19Ap    -0.761696    20Ap    -0.719650    21Ap    -0.704374  
       4App   -0.678734    22Ap    -0.645493     5App   -0.607759  
      23Ap    -0.582966     6App   -0.487534     7App   -0.432190  
      24Ap    -0.273485    25Ap    -0.265939     8App   -0.261910  

    Virtual:                                                              

      26Ap     0.111994    27Ap     0.145992     9App    0.153324  
      28Ap     0.182700    29Ap     0.211594    30Ap     0.238249  
      10App    0.238432    31Ap     0.251960    32Ap     0.288248  
      33Ap     0.358997    34Ap     0.385712    35Ap     0.457586  
      36Ap     0.474204    37Ap     0.507305    38Ap     0.564946  
      11App    0.606992    39Ap     0.614877    40Ap     0.651784  
      12App    0.665993    41Ap     0.680068    42Ap     0.681323  
      13App    0.683428    43Ap     0.695934    14App    0.714484  
      44Ap     0.720251    15App    0.732288    45Ap     0.734042  
      46Ap     0.744346    47Ap     0.786830    48Ap     0.830364  
      49Ap     0.849195    16App    0.857751    50Ap     0.865864  
      51Ap     0.897204    52Ap     0.908003    17App    0.953893  
      53Ap     0.984401    18App    0.984717    54Ap     1.025564  
      55Ap     1.050883    56Ap     1.079801    19App    1.103468  
      57Ap     1.113018    58Ap     1.196380    59Ap     1.263792  
      60Ap     1.329324    61Ap     1.351912    20App    1.376666  
      21App    1.421030    22App    1.446980    62Ap     1.457296  
      23App    1.525511    24App    1.559760    63Ap     1.566571  
      64Ap     1.582146    65Ap     1.672284    25App    1.752644  
      26App    1.824535    66Ap     1.884780    67Ap     1.939053  
      27App    1.989806    28App    2.032831    68Ap     2.034920  
      69Ap     2.078776    29App    2.083202    70Ap     2.101867  
      71Ap     2.127867    72Ap     2.152887    73Ap     2.159575  
      30App    2.215925    74Ap     2.245193    75Ap     2.302961  
      76Ap     2.333826    77Ap     2.438147    78Ap     2.510820  
      79Ap     2.565527    80Ap     2.573229    31App    2.574251  
      81Ap     2.645403    82Ap     2.732218    32App    2.747766  
      83Ap     2.784749    33App    2.800265    34App    2.825781  
      35App    2.933151    84Ap     2.949907    36App    3.074050  
      37App    3.126485    85Ap     3.218133    38App    3.259749  
      86Ap     3.292372    87Ap     3.331505    88Ap     3.332888  
      89Ap     3.412232    90Ap     3.489080    91Ap     3.535215  
      92Ap     3.601672    93Ap     3.969524    94Ap     4.024274  
      39App   19.275269    95Ap    19.340073    96Ap    19.450768  
      97Ap    56.621219  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.24484880347939

   => Energetics <=

    Nuclear Repulsion Energy =            331.2260000798706869
    One-Electron Energy =               -1506.8051533978778025
    Two-Electron Energy =                 635.3343045145278438
    Total Energy =                       -540.2448488034793854


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            3.807222835555    -0.413639885334     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13273  B =      0.00880  C =      0.00827 [cm^-1]
  Rotational constants: A =   3979.07523  B =    263.78042  C =    247.78199 [MHz]
  Nuclear repulsion =  331.226000079870687

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1370792263E-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:  -540.38375187717168   -5.40384e+02   1.34563e-02 
   @DF-RHF iter   1:  -540.53340310116266   -1.49651e-01   4.44078e-04 
   @DF-RHF iter   2:  -540.53490708367929   -1.50398e-03   8.95222e-05 DIIS
   @DF-RHF iter   3:  -540.53503470578448   -1.27622e-04   3.86008e-05 DIIS
   @DF-RHF iter   4:  -540.53505438566992   -1.96799e-05   1.05441e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.53505761578447   -3.23011e-06   6.12077e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.53505761578549   -1.02318e-12   9.33473e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.655951     2Ap   -15.636772     3Ap   -15.610711  
       4Ap   -11.443297     5Ap   -11.299003     6Ap    -7.611907  
       7Ap    -5.460468     8Ap    -5.460189     1App   -5.459860  
       9Ap    -2.154889    10Ap    -2.154556     2App   -2.154152  
       3App   -2.153910    11Ap    -2.153881    12Ap    -1.385450  
      13Ap    -1.247128    14Ap    -1.241980    15Ap    -0.995376  
      16Ap    -0.898900    17Ap    -0.832973    18Ap    -0.792994  
      19Ap    -0.771552    20Ap    -0.717612    21Ap    -0.704153  
       4App   -0.677361    22Ap    -0.642785     5App   -0.605992  
      23Ap    -0.582374     6App   -0.485497     7App   -0.431839  
      24Ap    -0.285552    25Ap    -0.278751     8App   -0.274549  

    Virtual:                                                              

      26Ap     0.028784    27Ap     0.057009    28Ap     0.075817  
       9App    0.083567    29Ap     0.086657    30Ap     0.088846  
      31Ap     0.101274    10App    0.123864    32Ap     0.125018  
      11App    0.127417    33Ap     0.137992    34Ap     0.168708  
      35Ap     0.175547    12App    0.175799    36Ap     0.186129  
      13App    0.190944    37Ap     0.194275    14App    0.204756  
      38Ap     0.219245    15App    0.223697    39Ap     0.235852  
      16App    0.243473    40Ap     0.246343    41Ap     0.254316  
      42Ap     0.262129    43Ap     0.271450    44Ap     0.277036  
      17App    0.278220    45Ap     0.288871    18App    0.300930  
      46Ap     0.301712    47Ap     0.314138    19App    0.321708  
      48Ap     0.322144    49Ap     0.335387    20App    0.342041  
      50Ap     0.342344    51Ap     0.359648    21App    0.364844  
      52Ap     0.369724    53Ap     0.375364    22App    0.380461  
      54Ap     0.389376    55Ap     0.396088    23App    0.403283  
      56Ap     0.413846    57Ap     0.421986    58Ap     0.425161  
      24App    0.436004    25App    0.446835    59Ap     0.448348  
      26App    0.452672    60Ap     0.458137    61Ap     0.459918  
      27App    0.475104    62Ap     0.476293    63Ap     0.497876  
      64Ap     0.506171    65Ap     0.514995    66Ap     0.515193  
      67Ap     0.532046    28App    0.536331    68Ap     0.544917  
      29App    0.545252    69Ap     0.556105    70Ap     0.563685  
      30App    0.563965    71Ap     0.579867    72Ap     0.586239  
      31App    0.586330    73Ap     0.603794    74Ap     0.612031  
      75Ap     0.619303    32App    0.623646    76Ap     0.632561  
      33App    0.653008    77Ap     0.679983    78Ap     0.691871  
      34App    0.692984    79Ap     0.703898    35App    0.706532  
      80Ap     0.724042    36App    0.726116    81Ap     0.750768  
      37App    0.757010    82Ap     0.769798    83Ap     0.781797  
      38App    0.801719    84Ap     0.829519    85Ap     0.841936  
      86Ap     0.861577    87Ap     0.875632    39App    0.878538  
      88Ap     0.899015    89Ap     0.909433    40App    0.915513  
      90Ap     0.918180    41App    0.935292    91Ap     0.946980  
      92Ap     0.953793    93Ap     0.980330    94Ap     0.992719  
      95Ap     1.024363    96Ap     1.032638    42App    1.061473  
      97Ap     1.090580    43App    1.094105    98Ap     1.113218  
      99Ap     1.118925   100Ap     1.132421   101Ap     1.141873  
      44App    1.141903    45App    1.173283   102Ap     1.179558  
     103Ap     1.188497    46App    1.196708    47App    1.210515  
     104Ap     1.216716   105Ap     1.234977   106Ap     1.238918  
      48App    1.248091   107Ap     1.251466    49App    1.253879  
     108Ap     1.275848    50App    1.277088    51App    1.295834  
     109Ap     1.308093   110Ap     1.312133    52App    1.326196  
     111Ap     1.334683   112Ap     1.343524    53App    1.377333  
     113Ap     1.379623    54App    1.408494   114Ap     1.434305  
     115Ap     1.447260    55App    1.484850   116Ap     1.495152  
     117Ap     1.496712   118Ap     1.519866    56App    1.529618  
     119Ap     1.536017    57App    1.573091   120Ap     1.579967  
     121Ap     1.602535   122Ap     1.616149    58App    1.666101  
     123Ap     1.669209   124Ap     1.686421   125Ap     1.695112  
      59App    1.704179   126Ap     1.723979   127Ap     1.763333  
     128Ap     1.770239    60App    1.781381   129Ap     1.786424  
     130Ap     1.828842    61App    1.836207    62App    1.872287  
     131Ap     1.878112    63App    1.896099   132Ap     1.920964  
      64App    1.942798   133Ap     1.961268    65App    2.010865  
     134Ap     2.017935    66App    2.044459   135Ap     2.062707  
     136Ap     2.086549   137Ap     2.097321    67App    2.134375  
     138Ap     2.148806   139Ap     2.154538   140Ap     2.164721  
     141Ap     2.187568   142Ap     2.249004    68App    2.347795  
     143Ap     2.397207   144Ap     2.425772   145Ap     2.485878  
     146Ap     2.536436   147Ap     2.560806   148Ap     2.634136  
      69App    2.692330   149Ap     2.730408    70App    2.761956  
     150Ap     2.825583    71App    2.854873   151Ap     2.896433  
     152Ap     2.943870   153Ap     2.985621    72App    3.025805  
     154Ap     3.032299   155Ap     3.093922   156Ap     3.111305  
      73App    3.131407    74App    3.147472   157Ap     3.172407  
     158Ap     3.195757   159Ap     3.206850    75App    3.215919  
     160Ap     3.234111    76App    3.290733    77App    3.299670  
     161Ap     3.340567    78App    3.340905   162Ap     3.366998  
     163Ap     3.409897    79App    3.424894   164Ap     3.425715  
     165Ap     3.441434    80App    3.445087    81App    3.454610  
      82App    3.477078   166Ap     3.493369    83App    3.498517  
     167Ap     3.508625   168Ap     3.510581   169Ap     3.564152  
     170Ap     3.592664    84App    3.605185    85App    3.608682  
     171Ap     3.611913    86App    3.626585    87App    3.640203  
     172Ap     3.642385   173Ap     3.647060    88App    3.667022  
     174Ap     3.690607   175Ap     3.714911   176Ap     3.727214  
      89App    3.745161   177Ap     3.758341    90App    3.779430  
     178Ap     3.785913    91App    3.813813   179Ap     3.828211  
     180Ap     3.859494   181Ap     3.902665    92App    3.937709  
     182Ap     3.941026    93App    3.973204   183Ap     4.019959  
      94App    4.041271   184Ap     4.059288   185Ap     4.081946  
      95App    4.092777   186Ap     4.113656    96App    4.162184  
     187Ap     4.178400    97App    4.190710   188Ap     4.248332  
     189Ap     4.278283    98App    4.290167   190Ap     4.298650  
      99App    4.319579   100App    4.342208   191Ap     4.363336  
     101App    4.376716   102App    4.386211   192Ap     4.388567  
     193Ap     4.416767   194Ap     4.430588   103App    4.432588  
     195Ap     4.464970   104App    4.491788   196Ap     4.505469  
     105App    4.545380   197Ap     4.574063   198Ap     4.589172  
     106App    4.606443   199Ap     4.635988   200Ap     4.659245  
     201Ap     4.694592   202Ap     4.729533   203Ap     4.744421  
     204Ap     4.770435   205Ap     4.808934   107App    4.817628  
     206Ap     4.889644   207Ap     4.965244   208Ap     5.036482  
     209Ap     5.063395   210Ap     5.083639   211Ap     5.103401  
     108App    5.115353   109App    5.118720   110App    5.163752  
     212Ap     5.174933   213Ap     5.204451   111App    5.221611  
     112App    5.224671   214Ap     5.226136   113App    5.296195  
     215Ap     5.315051   114App    5.352314   216Ap     5.391157  
     115App    5.427254   217Ap     5.427628   218Ap     5.504137  
     219Ap     5.535911   116App    5.542011   117App    5.556752  
     220Ap     5.612611   221Ap     5.654706   118App    5.669319  
     222Ap     5.708499   119App    5.716883   223Ap     5.719180  
     120App    5.769021   224Ap     5.783148   225Ap     5.831491  
     121App    5.886848   122App    5.938506   226Ap     5.938975  
     227Ap     5.975861   123App    5.993952   124App    6.017380  
     228Ap     6.038863   229Ap     6.092096   230Ap     6.166901  
     125App    6.167605   231Ap     6.200424   126App    6.239340  
     232Ap     6.263129   233Ap     6.308051   234Ap     6.317903  
     235Ap     6.475885   236Ap     6.607777   237Ap     6.759816  
     238Ap     6.888065   239Ap     6.982112   240Ap     7.131694  
     241Ap     7.215489   242Ap     7.310270   243Ap     7.331513  
     244Ap     7.486568   245Ap    24.585328   246Ap    24.886980  
     247Ap    34.166528   248Ap    34.274556   249Ap    34.719450  
     127App   35.364448   250Ap    35.424100   251Ap    35.658199  
     252Ap    43.964117   253Ap   118.898752  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.53505761578549

   => Energetics <=

    Nuclear Repulsion Energy =            331.2260000798706869
    One-Electron Energy =               -1506.9973846073976347
    Two-Electron Energy =                 635.2363269117415712
    Total Energy =                       -540.5350576157854903



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:   179.8652      Y:   -19.5417      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -185.2759      Y:    20.6463      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -5.4107      Y:     1.1047      Z:     0.0000     Total:     5.5223

  Dipole Moment: [D]
     X:   -13.7525      Y:     2.8078      Z:     0.0000     Total:    14.0363


*** tstop() called on g1 at Wed Mar 13 12:40:40 2019
Module time:
	user time   =     111.31 seconds =       1.86 minutes
	system time =       1.08 seconds =       0.02 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =     669.72 seconds =      11.16 minutes
	system time =       5.52 seconds =       0.09 minutes
	total time  =        225 seconds =       3.75 minutes

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


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5350576157854903 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4618611337075507 [Eh]
	 Opposite-Spin Energy      =      -1.2011381897112174 [Eh]
	 Correlation Energy        =      -1.6629993234187681 [Eh]
	 Total Energy              =    -542.1980569392042071 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1539537112358502 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4413658276534609 [Eh]
	 SCS Correlation Energy    =      -1.5953195388893111 [Eh]
	 SCS Total Energy          =    -542.1303771546747612 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:40:45 2019
Module time:
	user time   =      13.72 seconds =       0.23 minutes
	system time =       0.48 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     683.44 seconds =      11.39 minutes
	system time =       6.00 seconds =       0.10 minutes
	total time  =        230 seconds =       3.83 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19805693920421)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.051316052047        0.000000000000        0.000000000000
        2     -542.198056939204      -92.081300729281      -92.081300729281

   => 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   -92.081301
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 12:40:45 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       
    ------------   -----------------  -----------------  -----------------  -----------------
      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            3.906994875344    -0.406891546541     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13263  B =      0.00838  C =      0.00789 [cm^-1]
  Rotational constants: A =   3976.21262  B =    251.08413  C =    236.53615 [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 2.7712774011E-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:   -30.97060066983963   -3.09706e+01   2.62037e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -173.44510889391969   -1.42475e+02   2.78292e-01 
   @DF-RHF iter   2:  -290.06351324291597   -1.16618e+02   1.56232e-01 DIIS
   @DF-RHF iter   3:  -295.27297261049341   -5.20946e+00   3.16816e-02 DIIS
   @DF-RHF iter   4:  -296.68402588526646   -1.41105e+00   7.47704e-03 DIIS
   @DF-RHF iter   5:  -296.72492367540696   -4.08978e-02   1.31881e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72724935538389   -2.32568e-03   1.81559e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72725107495268   -1.71957e-06   2.66362e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72725107495728   -4.60432e-12   1.73918e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.438982     2Ap    -5.287501     3Ap    -5.287341  
       1App   -5.287197     4Ap    -1.981042     5Ap    -1.981028  
       2App   -1.980889     3App   -1.980719     6Ap    -1.980691  
       7Ap    -0.585325     4App   -0.106817     8Ap    -0.106363  
       9Ap    -0.105787  

    Virtual:                                                              

      10Ap     0.197944    11Ap     0.243410    12Ap     0.289489  
      13Ap     0.341972     5App    0.342511    14Ap     0.365400  
      15Ap     0.418717    16Ap     0.439976    17Ap     0.483389  
       6App    0.510418    18Ap     0.530925    19Ap     0.587537  
      20Ap     0.640264     7App    0.646864    21Ap     0.656837  
      22Ap     0.704103     8App    0.721819    23Ap     0.732726  
      24Ap     0.783166    25Ap     0.808881     9App    0.812865  
      10App    0.827417    26Ap     0.836215    27Ap     0.851659  
      11App    0.883193    28Ap     0.884487    12App    0.888539  
      29Ap     0.895362    30Ap     0.919085    31Ap     0.947294  
      13App    0.998652    32Ap     1.046281    33Ap     1.080640  
      34Ap     1.144591    35Ap     1.191390    36Ap     1.233836  
      37Ap     1.268140    38Ap     1.375891    39Ap     1.439139  
      14App    1.639148    40Ap     1.704436    41Ap     1.776789  
      42Ap     1.806047    43Ap     1.850461    44Ap     1.886912  
      45Ap     1.937422    46Ap     2.003799    15App    2.067829  
      47Ap     2.094294    16App    2.131018    17App    2.172600  
      48Ap     2.177461    49Ap     2.244436    18App    2.270805  
      50Ap     2.295980    19App    2.303999    51Ap     2.345411  
      20App    2.382321    21App    2.394531    52Ap     2.401909  
      53Ap     2.438374    54Ap     2.465429    22App    2.509275  
      55Ap     2.511328    56Ap     2.568529    23App    2.582012  
      57Ap     2.715328    58Ap     2.756732    59Ap     2.777733  
      24App    2.804709    60Ap     2.829969    25App    2.966158  
      61Ap     2.971615    26App    2.977548    62Ap     3.051118  
      63Ap     3.098733    64Ap     3.169503    27App    3.251479  
      65Ap     3.255778    66Ap     3.279783    67Ap     3.335721  
      68Ap     3.394113    69Ap     3.513825    70Ap     3.554704  
      28App    3.578057    71Ap     3.627556    72Ap     3.747030  
      73Ap     4.016124    29App    4.018229    30App    4.048190  
      31App    4.124294    32App    4.167584    33App    4.177859  
      34App    4.221906    74Ap     4.364413    35App    4.366162  
      75Ap     4.414712    36App    4.465093    76Ap     4.480371  
      37App    4.504496    77Ap     4.564071    78Ap     4.741279  
      79Ap     4.871441    80Ap     4.997984    81Ap     5.099893  
      82Ap     5.158788    38App    5.292311    83Ap     5.329736  
      84Ap     5.522292    85Ap     5.973988    86Ap     6.275579  
      87Ap     6.320751    88Ap     6.402067    89Ap     6.465170  
      39App   19.430660    90Ap    19.482377    91Ap    19.559062  
      92Ap    19.597994    93Ap    19.800849    94Ap    26.832309  
      95Ap    26.941801    96Ap    27.020299    97Ap    56.769835  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72725107495728

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2351391835534287
    Two-Electron Energy =                 228.5078881085961484
    Total Energy =                       -296.7272510749572803


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            3.906994875344    -0.406891546541     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13263  B =      0.00838  C =      0.00789 [cm^-1]
  Rotational constants: A =   3976.21262  B =    251.08413  C =    236.53615 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1412018800E-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:  -296.73174487072089   -2.96732e+02   1.12863e-03 
   @DF-RHF iter   1:  -296.74244333339226   -1.06985e-02   1.54349e-04 
   @DF-RHF iter   2:  -296.74343259619127   -9.89263e-04   4.90689e-05 DIIS
   @DF-RHF iter   3:  -296.74356872466797   -1.36128e-04   1.44415e-05 DIIS
   @DF-RHF iter   4:  -296.74357359189270   -4.86722e-06   4.54322e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74357438381503   -7.91922e-07   3.65840e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357438381571   -6.82121e-13   3.40341e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464597     2Ap    -5.312782     1App   -5.312781  
       3Ap    -5.312779     4Ap    -2.006682     2App   -2.006681  
       5Ap    -2.006681     6Ap    -2.006674     3App   -2.006673  
       7Ap    -0.607666     4App   -0.126066     8Ap    -0.126035  
       9Ap    -0.126023  

    Virtual:                                                              

      10Ap     0.136101    11Ap     0.164366    12Ap     0.173944  
       5App    0.181878    13Ap     0.186001    14Ap     0.193080  
      15Ap     0.224069     6App    0.230702    16Ap     0.246189  
      17Ap     0.261129    18Ap     0.264479     7App    0.273624  
      19Ap     0.298388    20Ap     0.312633     8App    0.316554  
      21Ap     0.325535    22Ap     0.332125     9App    0.335151  
      23Ap     0.340290    10App    0.348260    24Ap     0.362029  
      25Ap     0.375595    11App    0.380611    26Ap     0.383887  
      12App    0.390087    27Ap     0.393198    28Ap     0.400425  
      29Ap     0.409477    30Ap     0.429741    13App    0.433914  
      31Ap     0.440019    14App    0.441070    32Ap     0.444245  
      33Ap     0.461535    15App    0.469645    34Ap     0.477728  
      35Ap     0.490091    16App    0.498066    36Ap     0.506149  
      37Ap     0.515358    17App    0.520956    38Ap     0.533148  
      18App    0.549424    39Ap     0.557684    40Ap     0.559678  
      19App    0.565883    41Ap     0.573145    42Ap     0.581552  
      20App    0.585241    21App    0.588377    43Ap     0.599676  
      44Ap     0.614387    45Ap     0.631400    22App    0.637659  
      46Ap     0.639501    47Ap     0.644183    48Ap     0.653636  
      49Ap     0.667272    50Ap     0.675727    23App    0.690497  
      51Ap     0.692622    52Ap     0.708861    24App    0.713138  
      25App    0.717585    53Ap     0.728376    54Ap     0.743263  
      26App    0.743748    55Ap     0.754219    27App    0.762477  
      28App    0.764766    56Ap     0.778117    29App    0.792925  
      57Ap     0.802079    58Ap     0.810520    59Ap     0.834157  
      30App    0.837999    60Ap     0.838891    61Ap     0.849880  
      31App    0.852427    62Ap     0.862247    63Ap     0.880893  
      64Ap     0.885429    65Ap     0.893793    66Ap     0.907232  
      32App    0.927671    33App    0.936540    67Ap     0.945348  
      68Ap     0.978309    69Ap     0.985138    70Ap     1.021144  
      34App    1.027263    71Ap     1.046278    35App    1.047087  
      72Ap     1.065670    73Ap     1.083640    74Ap     1.106365  
      75Ap     1.141706    76Ap     1.144666    36App    1.166635  
      77Ap     1.202749    78Ap     1.237700    79Ap     1.314785  
      80Ap     1.324868    37App    1.352992    81Ap     1.360865  
      82Ap     1.384597    38App    1.390108    83Ap     1.396381  
      39App    1.401679    40App    1.406915    84Ap     1.407662  
      85Ap     1.424151    41App    1.429766    86Ap     1.437044  
      42App    1.444755    87Ap     1.460493    88Ap     1.500743  
      43App    1.505008    89Ap     1.506243    44App    1.516928  
      90Ap     1.521989    45App    1.533382    91Ap     1.538712  
      92Ap     1.557715    93Ap     1.569003    46App    1.569826  
      94Ap     1.593432    95Ap     1.610849    47App    1.628190  
      96Ap     1.633062    97Ap     1.656597    48App    1.667869  
      98Ap     1.685801    49App    1.691710    99Ap     1.694409  
     100Ap     1.708480   101Ap     1.720384    50App    1.723588  
      51App    1.733231   102Ap     1.748069   103Ap     1.756913  
      52App    1.778054   104Ap     1.783115   105Ap     1.785116  
     106Ap     1.805887    53App    1.840467   107Ap     1.853184  
      54App    1.859374   108Ap     1.873985   109Ap     1.885480  
     110Ap     1.922858    55App    1.930200   111Ap     1.946736  
     112Ap     1.952333   113Ap     1.961762   114Ap     1.979929  
      56App    1.981310    57App    2.038869   115Ap     2.053216  
      58App    2.063246   116Ap     2.076485   117Ap     2.084848  
      59App    2.113378   118Ap     2.151447   119Ap     2.163116  
     120Ap     2.188126    60App    2.197136   121Ap     2.233121  
     122Ap     2.268414   123Ap     2.274522    61App    2.276242  
      62App    2.303159   124Ap     2.379852   125Ap     2.443152  
      63App    2.500570    64App    2.517101   126Ap     2.531080  
     127Ap     2.536172   128Ap     2.556284   129Ap     2.599651  
     130Ap     2.626343   131Ap     2.714602    65App    2.724427  
     132Ap     2.745887    66App    2.820626   133Ap     2.837015  
     134Ap     2.950864   135Ap     3.021830   136Ap     3.072946  
     137Ap     3.193599   138Ap     3.217660   139Ap     3.259959  
     140Ap     3.388661   141Ap     3.395189   142Ap     3.586111  
     143Ap     3.643829    67App    3.750574   144Ap     3.754917  
      68App    3.755925    69App    3.758232   145Ap     3.776804  
      70App    3.797115   146Ap     3.829968    71App    3.831998  
     147Ap     3.849232    72App    3.871658    73App    3.935968  
      74App    3.958361   148Ap     3.979854    75App    3.985857  
      76App    3.996816   149Ap     4.044151   150Ap     4.055178  
      77App    4.072409   151Ap     4.083494   152Ap     4.146208  
      78App    4.148237    79App    4.155320   153Ap     4.184315  
     154Ap     4.203338   155Ap     4.267569   156Ap     4.280184  
      80App    4.305283   157Ap     4.337979    81App    4.362148  
     158Ap     4.373914   159Ap     4.404010   160Ap     4.436368  
      82App    4.458215   161Ap     4.491997    83App    4.495074  
      84App    4.524024   162Ap     4.545241   163Ap     4.573461  
      85App    4.610938   164Ap     4.641718   165Ap     4.692858  
      86App    4.712364   166Ap     4.720341   167Ap     4.721201  
      87App    4.723417    88App    4.747028    89App    4.759153  
     168Ap     4.779027   169Ap     4.796741    90App    4.803429  
      91App    4.827201   170Ap     4.841855   171Ap     4.846222  
     172Ap     4.873586    92App    4.890878   173Ap     4.900056  
      93App    4.906232   174Ap     4.918719    94App    4.939157  
     175Ap     4.960601    95App    4.960736    96App    4.980514  
      97App    4.994234   176Ap     4.999398   177Ap     5.014590  
      98App    5.020614   178Ap     5.033966    99App    5.035619  
     179Ap     5.075170   180Ap     5.086988   181Ap     5.131588  
     100App    5.142898   101App    5.157703   182Ap     5.158275  
     183Ap     5.186029   184Ap     5.229901   185Ap     5.247242  
     102App    5.249150   186Ap     5.292142   187Ap     5.310218  
     188Ap     5.347596   103App    5.382739   189Ap     5.402051  
     190Ap     5.446255   191Ap     5.473037   192Ap     5.540721  
     104App    5.567949   193Ap     5.569184   194Ap     5.579310  
     195Ap     5.618554   196Ap     5.629507   197Ap     5.684528  
     198Ap     5.760526   199Ap     5.869072   200Ap     5.917180  
     201Ap     5.942026   202Ap     5.996709   203Ap     6.043704  
     105App    6.053924   204Ap     6.134687   106App    6.165349  
     205Ap     6.284077   107App    6.299774   206Ap     6.309397  
     108App    6.390066   109App    6.437030   207Ap     6.446610  
     110App    6.526111   208Ap     6.539963   111App    6.542198  
     112App    6.598223   209Ap     6.623925   113App    6.674516  
     210Ap     6.702347   114App    6.834819   211Ap     6.838919  
     115App    6.862920   212Ap     6.880316   213Ap     7.023011  
     214Ap     7.059706   116App    7.144729   215Ap     7.215393  
     216Ap     7.226192   117App    7.269106   118App    7.366007  
     217Ap     7.371093   119App    7.429995   120App    7.463889  
     121App    7.485544   122App    7.498771   218Ap     7.540709  
     123App    7.597202   124App    7.633426   219Ap     7.678817  
     220Ap     7.738594   125App    7.843294   221Ap     7.905635  
     126App    7.969895   222Ap     8.031428   223Ap     8.052978  
     224Ap     8.138619   225Ap     8.176080   226Ap     8.255537  
     227Ap     8.420350   228Ap     8.478826   229Ap     8.751852  
     230Ap     8.781656   231Ap     8.910496   232Ap     8.928130  
     233Ap     9.074226   234Ap     9.488080   235Ap     9.538416  
     236Ap     9.585796   237Ap     9.686735   238Ap     9.883730  
     239Ap     9.954339   240Ap    11.563645   241Ap    11.746337  
     242Ap    15.010510   243Ap    15.087467   244Ap    15.440623  
     127App   35.508686   245Ap    35.561363   246Ap    35.788340  
     247Ap    44.092395   248Ap    67.465457   249Ap    67.648333  
     250Ap    94.760895   251Ap    94.886535   252Ap    95.347118  
     253Ap   119.040677  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357438381571

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6429068908354338
    Two-Electron Energy =                 227.8993325070197216
    Total Energy =                       -296.7435743838157123



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:   184.5788      Y:   -19.2228      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -191.9628      Y:    19.9916      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.3841      Y:     0.7688      Z:     0.0000     Total:     7.4240

  Dipole Moment: [D]
     X:   -18.7684      Y:     1.9540      Z:     0.0000     Total:    18.8699


*** tstop() called on g1 at Wed Mar 13 12:41:16 2019
Module time:
	user time   =      88.21 seconds =       1.47 minutes
	system time =       0.28 seconds =       0.00 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =     772.06 seconds =      12.87 minutes
	system time =       6.28 seconds =       0.10 minutes
	total time  =        261 seconds =       4.35 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:41:16 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7435743838157123 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2128650188311813 [Eh]
	 Opposite-Spin Energy      =      -0.3840405687322012 [Eh]
	 Correlation Energy        =      -0.5969055875633825 [Eh]
	 Total Energy              =    -297.3404799713790680 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709550062770604 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4608486824786414 [Eh]
	 SCS Correlation Energy    =      -0.5318036887557018 [Eh]
	 SCS Total Energy          =    -297.2753780725714137 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:41:20 2019
Module time:
	user time   =       9.98 seconds =       0.17 minutes
	system time =       0.27 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     782.04 seconds =      13.03 minutes
	system time =       6.55 seconds =       0.11 minutes
	total time  =        265 seconds =       4.42 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34047997137907)

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


*** tstart() called on g1
*** at Wed Mar 13 12:41:20 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       
    ------------   -----------------  -----------------  -----------------  -----------------
         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)           3.906994875344    -0.406891546541     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13263  B =      0.00838  C =      0.00789 [cm^-1]
  Rotational constants: A =   3976.21262  B =    251.08413  C =    236.53615 [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 2.7712774011E-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:  -241.08826144442384   -2.41088e+02   8.29637e-02 
   @DF-RHF iter   1:  -243.22984625873517   -2.14158e+00   1.04196e-02 
   @DF-RHF iter   2:  -243.36131237621683   -1.31466e-01   4.27662e-03 DIIS
   @DF-RHF iter   3:  -243.38524147624585   -2.39291e-02   1.01896e-03 DIIS
   @DF-RHF iter   4:  -243.38751146306032   -2.26999e-03   2.55723e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38768812178643   -1.76659e-04   8.23988e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38768812362835   -1.84193e-09   4.52172e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793909     2Ap   -15.792392     3Ap   -15.792032  
       4Ap   -11.601157     5Ap   -11.447561     6Ap    -1.525489  
       7Ap    -1.389868     8Ap    -1.375759     9Ap    -1.136097  
      10Ap    -1.037914    11Ap    -0.980004    12Ap    -0.940677  
      13Ap    -0.865213    14Ap    -0.861627     1App   -0.827958  
      15Ap    -0.801293     2App   -0.746820    16Ap    -0.727907  
       3App   -0.623875     4App   -0.594404  

    Virtual:                                                              

      17Ap    -0.027432     5App    0.006244    18Ap     0.009219  
      19Ap     0.022402    20Ap     0.045555    21Ap     0.074715  
      22Ap     0.101518    23Ap     0.111311     6App    0.115781  
      24Ap     0.123965     7App    0.126187    25Ap     0.173938  
      26Ap     0.183906    27Ap     0.224336    28Ap     0.306065  
      29Ap     0.322393    30Ap     0.341806    31Ap     0.378398  
       8App    0.470895    32Ap     0.492288    33Ap     0.520675  
       9App    0.533874    34Ap     0.543753    35Ap     0.569079  
      36Ap     0.575698    37Ap     0.697103    38Ap     0.715146  
      39Ap     0.721680    10App    0.723474    40Ap     0.742886  
      41Ap     0.772130    11App    0.817055    42Ap     0.827664  
      12App    0.836985    43Ap     0.851226    44Ap     0.886195  
      13App    0.892241    45Ap     0.897912    46Ap     0.932850  
      14App    0.937149    47Ap     0.943006    15App    0.958794  
      48Ap     0.977225    49Ap     0.984506    16App    1.047883  
      50Ap     1.062160    51Ap     1.089250    52Ap     1.103212  
      53Ap     1.151191    54Ap     1.197904    17App    1.229615  
      55Ap     1.271237    18App    1.289580    19App    1.300347  
      56Ap     1.305400    20App    1.378410    21App    1.402758  
      57Ap     1.417815    58Ap     1.441172    59Ap     1.523210  
      22App    1.618343    23App    1.668708    60Ap     1.748115  
      61Ap     1.795677    24App    1.849986    25App    1.891554  
      62Ap     1.891726    26App    1.940080    63Ap     1.942004  
      64Ap     1.953186    65Ap     1.979244    66Ap     2.005029  
      67Ap     2.013808    27App    2.067110    68Ap     2.101574  
      69Ap     2.146203    70Ap     2.181724    71Ap     2.284185  
      72Ap     2.346169    73Ap     2.419971    28App    2.424997  
      74Ap     2.434555    75Ap     2.502073    76Ap     2.580482  
      29App    2.596714    77Ap     2.639180    30App    2.653619  
      31App    2.686296    32App    2.779801    78Ap     2.807031  
      33App    2.927655    34App    2.973998    79Ap     3.071792  
      35App    3.115651    80Ap     3.139850    81Ap     3.180706  
      82Ap     3.183024    83Ap     3.263386    84Ap     3.344334  
      85Ap     3.392205    86Ap     3.442300    87Ap     3.811724  
      88Ap     3.877441    36App    7.685971    89Ap     7.709839  
      90Ap     7.747562    91Ap     9.189816    37App   10.114626  
      92Ap    10.116953    38App   10.117733    93Ap    10.142875  
      94Ap    10.345813    39App   53.908006    95Ap    54.011039  
      96Ap    54.186504    97Ap   128.493053  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38768812362835

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9375328805076606
    Two-Electron Energy =                 266.1068128725519273
    Total Energy =                       -243.3876881236283793


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           3.906994875344    -0.406891546541     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13263  B =      0.00838  C =      0.00789 [cm^-1]
  Rotational constants: A =   3976.21262  B =    251.08413  C =    236.53615 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1412018800E-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:  -243.52178087790546   -2.43522e+02   1.33898e-02 
   @DF-RHF iter   1:  -243.66290053269344   -1.41120e-01   4.22860e-04 
   @DF-RHF iter   2:  -243.66382429922123   -9.23767e-04   7.47172e-05 DIIS
   @DF-RHF iter   3:  -243.66388668817200   -6.23890e-05   2.76083e-05 DIIS
   @DF-RHF iter   4:  -243.66389604761349   -9.35944e-06   7.00353e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66389703532042   -9.87707e-07   1.49091e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66389703532036    5.68434e-14   1.32524e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789471     2Ap   -15.789415     3Ap   -15.787241  
       4Ap   -11.595716     5Ap   -11.440112     6Ap    -1.535186  
       7Ap    -1.400445     8Ap    -1.387134     9Ap    -1.142954  
      10Ap    -1.041982    11Ap    -0.976949    12Ap    -0.938333  
      13Ap    -0.861683    14Ap    -0.858966     1App   -0.826219  
      15Ap    -0.797570     2App   -0.745536    16Ap    -0.727168  
       3App   -0.622269     4App   -0.592836  

    Virtual:                                                              

      17Ap    -0.084051    18Ap    -0.059145    19Ap    -0.057520  
       5App   -0.051061    20Ap    -0.033350    21Ap    -0.030549  
      22Ap    -0.011299     6App   -0.010712    23Ap    -0.007207  
      24Ap     0.017512     7App    0.020483    25Ap     0.040542  
      26Ap     0.045381     8App    0.051819    27Ap     0.051989  
      28Ap     0.060671     9App    0.061649    10App    0.065655  
      29Ap     0.076513    30Ap     0.091712    31Ap     0.097418  
      11App    0.099978    12App    0.112412    32Ap     0.117915  
      13App    0.128557    33Ap     0.129357    34Ap     0.135664  
      35Ap     0.138483    36Ap     0.152387    14App    0.154405  
      37Ap     0.158633    38Ap     0.167508    15App    0.181105  
      39Ap     0.185354    16App    0.192328    40Ap     0.195587  
      41Ap     0.203531    42Ap     0.217475    17App    0.223448  
      43Ap     0.227042    44Ap     0.236809    18App    0.239539  
      45Ap     0.246628    46Ap     0.257246    19App    0.257310  
      47Ap     0.266944    48Ap     0.281205    49Ap     0.283408  
      20App    0.290108    50Ap     0.302847    51Ap     0.321543  
      52Ap     0.324367    21App    0.327601    53Ap     0.331509  
      22App    0.331873    23App    0.339378    54Ap     0.347731  
      55Ap     0.360621    56Ap     0.367108    57Ap     0.388698  
      58Ap     0.395973    59Ap     0.407240    24App    0.413884  
      60Ap     0.420123    61Ap     0.423886    25App    0.423914  
      62Ap     0.438364    26App    0.446232    63Ap     0.452792  
      64Ap     0.461655    65Ap     0.480082    27App    0.485347  
      66Ap     0.500591    67Ap     0.506649    68Ap     0.521216  
      28App    0.533110    69Ap     0.543675    29App    0.551795  
      30App    0.561260    70Ap     0.561628    71Ap     0.567726  
      31App    0.581212    32App    0.584772    72Ap     0.589827  
      33App    0.621125    73Ap     0.626928    74Ap     0.643865  
      75Ap     0.655124    34App    0.656612    35App    0.665284  
      76Ap     0.677101    77Ap     0.700108    78Ap     0.711045  
      79Ap     0.733837    36App    0.743871    80Ap     0.757279  
      81Ap     0.765709    82Ap     0.773105    37App    0.784255  
      83Ap     0.785408    38App    0.789737    84Ap     0.794725  
      85Ap     0.820225    86Ap     0.835032    87Ap     0.856162  
      88Ap     0.876769    89Ap     0.894781    90Ap     0.902581  
      39App    0.927806    91Ap     0.961613    40App    0.962636  
      92Ap     0.983823    93Ap     0.993818    41App    1.005388  
      94Ap     1.006542    95Ap     1.024236    96Ap     1.046077  
      42App    1.059592    97Ap     1.060395    43App    1.067906  
      98Ap     1.086865    44App    1.091717    99Ap     1.131230  
      45App    1.137140   100Ap     1.158530    46App    1.181994  
     101Ap     1.182657    47App    1.205234   102Ap     1.211239  
      48App    1.256672   103Ap     1.269705   104Ap     1.300041  
      49App    1.307972   105Ap     1.314780   106Ap     1.340109  
     107Ap     1.357842   108Ap     1.376820    50App    1.381694  
     109Ap     1.386848   110Ap     1.433173   111Ap     1.459146  
     112Ap     1.475814    51App    1.504269   113Ap     1.516454  
     114Ap     1.542301    52App    1.557493   115Ap     1.573637  
     116Ap     1.605486   117Ap     1.617888    53App    1.639839  
     118Ap     1.650941   119Ap     1.672184    54App    1.676100  
      55App    1.722685   120Ap     1.738840    56App    1.822434  
      57App    1.835333   121Ap     1.836152    58App    1.846656  
     122Ap     1.847449    59App    1.854313    60App    1.878613  
     123Ap     1.880998   124Ap     1.900648   125Ap     1.920006  
     126Ap     1.939877    61App    1.952240   127Ap     1.957162  
     128Ap     1.981314    62App    2.003460   129Ap     2.009271  
     130Ap     2.032622   131Ap     2.040634   132Ap     2.080057  
     133Ap     2.115555    63App    2.168367    64App    2.175859  
     134Ap     2.209395   135Ap     2.255402    65App    2.261379  
     136Ap     2.273190   137Ap     2.294739   138Ap     2.364062  
     139Ap     2.391486   140Ap     2.416454   141Ap     2.486125  
      66App    2.552570   142Ap     2.556683   143Ap     2.588755  
      67App    2.623830   144Ap     2.693380    68App    2.694865  
     145Ap     2.768280   146Ap     2.807917   147Ap     2.846503  
      69App    2.887207   148Ap     2.890827   149Ap     2.947621  
     150Ap     2.965793    70App    2.993133    71App    3.004788  
     151Ap     3.032914   152Ap     3.054693   153Ap     3.063005  
      72App    3.068590   154Ap     3.080544    73App    3.150577  
      74App    3.161248    75App    3.186804   155Ap     3.199412  
     156Ap     3.223826   157Ap     3.276616   158Ap     3.284534  
      76App    3.286013   159Ap     3.299287    77App    3.299846  
      78App    3.307954    79App    3.334634    80App    3.353676  
     160Ap     3.354360   161Ap     3.368920   162Ap     3.383397  
     163Ap     3.422807   164Ap     3.453548    81App    3.487250  
     165Ap     3.506876    82App    3.523347   166Ap     3.562486  
     167Ap     3.582577   168Ap     3.595718    83App    3.597037  
      84App    3.631668    85App    3.662490   169Ap     3.673396  
     170Ap     3.696600   171Ap     3.701329    86App    3.749926  
     172Ap     3.778457    87App    3.825529   173Ap     3.837938  
     174Ap     3.879813    88App    3.904225    89App    3.936642  
     175Ap     3.940650   176Ap     3.952259    90App    4.020216  
     177Ap     4.035338    91App    4.046868   178Ap     4.085858  
     179Ap     4.106387    92App    4.130897   180Ap     4.150231  
      93App    4.180564    94App    4.207158   181Ap     4.214224  
      95App    4.222011    96App    4.239923   182Ap     4.242002  
     183Ap     4.268871   184Ap     4.280045    97App    4.288481  
     185Ap     4.312660    98App    4.352028   186Ap     4.360043  
     187Ap     4.375946    99App    4.391557   188Ap     4.434207  
     189Ap     4.445091   100App    4.461695   190Ap     4.486974  
     191Ap     4.516340   192Ap     4.540933   193Ap     4.583869  
     194Ap     4.593668   195Ap     4.616620   196Ap     4.648429  
     101App    4.673148   197Ap     4.736133   198Ap     4.823635  
     199Ap     4.885779   200Ap     4.927261   201Ap     4.945092  
     202Ap     4.954943   102App    4.968611   103App    4.981020  
     104App    5.022295   203Ap     5.029854   105App    5.062586  
     204Ap     5.067094   106App    5.075462   205Ap     5.141984  
     107App    5.149050   108App    5.203343   206Ap     5.245880  
     109App    5.274701   207Ap     5.287249   208Ap     5.351332  
     209Ap     5.391236   110App    5.394291   111App    5.409816  
     210Ap     5.462748   211Ap     5.505354   112App    5.516146  
     212Ap     5.561343   113App    5.575836   213Ap     5.576502  
     114App    5.613886   214Ap     5.638956   215Ap     5.680115  
     115App    5.744458   216Ap     5.792901   116App    5.796067  
     217Ap     5.825071   117App    5.854591   118App    5.867890  
     218Ap     5.899744   219Ap     5.942671   220Ap     6.003716  
     119App    6.013628   221Ap     6.049827   120App    6.086146  
     222Ap     6.110615   223Ap     6.151924   224Ap     6.175265  
     225Ap     6.323440   226Ap     6.445235   227Ap     6.607094  
     228Ap     6.742349   229Ap     6.832380   230Ap     6.985221  
     231Ap     7.071236   232Ap     7.162845   233Ap     7.170787  
     234Ap     7.331115   121App   10.002960   235Ap    10.046578  
     122App   10.049668   123App   10.052639   236Ap    10.057100  
     237Ap    10.071962   124App   10.085154   238Ap    10.124616  
     239Ap    10.165473   240Ap    10.441095   125App   12.531642  
     241Ap    12.561016   126App   12.579791   242Ap    12.654976  
     243Ap    12.728122   244Ap    17.220392   245Ap    24.432290  
     246Ap    24.744446   247Ap    34.025444   248Ap    34.108442  
     249Ap    34.558294   127App   83.992350   250Ap    84.054193  
     251Ap    84.314064   252Ap    88.483287   253Ap   289.164954  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66389703532036

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4994914283240632
    Two-Electron Energy =                 266.3925625086763489
    Total Energy =                       -243.6638970353203604



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:     0.0105      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0105      Y:     0.5629      Z:     0.0000     Total:     0.5630

  Dipole Moment: [D]
     X:     0.0267      Y:     1.4307      Z:     0.0000     Total:     1.4309


*** tstop() called on g1 at Wed Mar 13 12:41:51 2019
Module time:
	user time   =     102.29 seconds =       1.70 minutes
	system time =       0.28 seconds =       0.00 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =     884.34 seconds =      14.74 minutes
	system time =       6.83 seconds =       0.11 minutes
	total time  =        296 seconds =       4.93 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:41:51 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6638970353203604 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393259665264120 [Eh]
	 Opposite-Spin Energy      =      -0.8069174104436867 [Eh]
	 Correlation Energy        =      -1.0462433769700987 [Eh]
	 Total Energy              =    -244.7101404122904569 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797753221754707 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9683008925324240 [Eh]
	 SCS Correlation Energy    =      -1.0480762147078946 [Eh]
	 SCS Total Energy          =    -244.7119732500282510 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:41:55 2019
Module time:
	user time   =      10.81 seconds =       0.18 minutes
	system time =       0.33 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     895.15 seconds =      14.92 minutes
	system time =       7.16 seconds =       0.12 minutes
	total time  =        300 seconds =       5.00 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71014041229046)

   ==> 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 12:41:55 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 = 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            3.906994875344    -0.406891546541     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13263  B =      0.00838  C =      0.00789 [cm^-1]
  Rotational constants: A =   3976.21262  B =    251.08413  C =    236.53615 [MHz]
  Nuclear repulsion =  327.863561091950089

  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 2.7712774011E-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:  -288.43785398044861   -2.88438e+02   2.66007e-01 
   @DF-RHF iter   1:  -431.69664071914423   -1.43259e+02   2.51224e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -419.17970238669233    1.25169e+01   2.14424e-01 DIIS
   @DF-RHF iter   3:  -508.14328185226111   -8.89636e+01   1.12867e-01 DIIS
   @DF-RHF iter   4:  -452.83123087944716    5.53121e+01   1.17177e-01 DIIS
   @DF-RHF iter   5:  -530.66476881338303   -7.78335e+01   4.50964e-02 DIIS
   @DF-RHF iter   6:  -539.89202987373596   -9.22726e+00   1.24066e-02 DIIS
   @DF-RHF iter   7:  -540.20386370598249   -3.11834e-01   4.40853e-03 DIIS
   @DF-RHF iter   8:  -540.23289698633209   -2.90333e-02   2.61610e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.24884463467333   -1.59476e-02   7.82022e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.24886674670529   -2.21120e-05   1.64447e-07 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.24886674682364   -1.18348e-10   1.09045e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.663831     2Ap   -15.643232     3Ap   -15.617308  
       4Ap   -11.452060     5Ap   -11.309666     6Ap    -7.593850  
       7Ap    -5.443464     8Ap    -5.442098     1App   -5.441317  
       9Ap    -2.137487    10Ap    -2.137026     2App   -2.136202  
       3App   -2.134984    11Ap    -2.134907    12Ap    -1.378435  
      13Ap    -1.238629    14Ap    -1.233706    15Ap    -0.991379  
      16Ap    -0.896686    17Ap    -0.836467    18Ap    -0.797959  
      19Ap    -0.756469    20Ap    -0.722536    21Ap    -0.708478  
       4App   -0.682145    22Ap    -0.649269     5App   -0.610679  
      23Ap    -0.585836     6App   -0.490315     7App   -0.436257  
      24Ap    -0.270749    25Ap    -0.262059     8App   -0.258528  

    Virtual:                                                              

      26Ap     0.109885    27Ap     0.143859     9App    0.150064  
      28Ap     0.180853    29Ap     0.209027    30Ap     0.235390  
      10App    0.236088    31Ap     0.249163    32Ap     0.283321  
      33Ap     0.356204    34Ap     0.377938    35Ap     0.455336  
      36Ap     0.471008    37Ap     0.505244    38Ap     0.568488  
      11App    0.605419    39Ap     0.616638    40Ap     0.651300  
      12App    0.666173    41Ap     0.681583    13App    0.682228  
      42Ap     0.685427    43Ap     0.693730    44Ap     0.715064  
      14App    0.721210    45Ap     0.733013    15App    0.735576  
      46Ap     0.741885    47Ap     0.775018    48Ap     0.827479  
      49Ap     0.846297    16App    0.854778    50Ap     0.865799  
      51Ap     0.894741    52Ap     0.904757    17App    0.950793  
      18App    0.981729    53Ap     0.982378    54Ap     1.011667  
      55Ap     1.037600    56Ap     1.073609    19App    1.096338  
      57Ap     1.102824    58Ap     1.197789    59Ap     1.259507  
      60Ap     1.325430    61Ap     1.348787    20App    1.371870  
      21App    1.418295    22App    1.443980    62Ap     1.453345  
      23App    1.522348    24App    1.555018    63Ap     1.562469  
      64Ap     1.578681    65Ap     1.669081    25App    1.750004  
      26App    1.820907    66Ap     1.881714    67Ap     1.935219  
      27App    1.986962    28App    2.029844    68Ap     2.030624  
      69Ap     2.074425    29App    2.080243    70Ap     2.098562  
      71Ap     2.124250    72Ap     2.149502    73Ap     2.155448  
      30App    2.212631    74Ap     2.241962    75Ap     2.297497  
      76Ap     2.324081    77Ap     2.430203    78Ap     2.497309  
      79Ap     2.562594    80Ap     2.568561    31App    2.570701  
      81Ap     2.642469    82Ap     2.727889    32App    2.744188  
      83Ap     2.781515    33App    2.796703    34App    2.822808  
      35App    2.929177    84Ap     2.946594    36App    3.070698  
      37App    3.122551    85Ap     3.214561    38App    3.256466  
      86Ap     3.288041    87Ap     3.327319    88Ap     3.329446  
      89Ap     3.408217    90Ap     3.485668    91Ap     3.531612  
      92Ap     3.597283    93Ap     3.965433    94Ap     4.020889  
      39App   19.276940    95Ap    19.335080    96Ap    19.433488  
      97Ap    56.615908  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.24886674682364

   => Energetics <=

    Nuclear Repulsion Energy =            327.8635610919500891
    One-Electron Energy =               -1500.0368259459485216
    Two-Electron Energy =                 631.9243981071748522
    Total Energy =                       -540.2488667468236372


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            3.906994875344    -0.406891546541     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13263  B =      0.00838  C =      0.00789 [cm^-1]
  Rotational constants: A =   3976.21262  B =    251.08413  C =    236.53615 [MHz]
  Nuclear repulsion =  327.863561091950089

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1412018800E-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:  -540.38776200095617   -5.40388e+02   1.34510e-02 
   @DF-RHF iter   1:  -540.53744807472538   -1.49686e-01   4.44045e-04 
   @DF-RHF iter   2:  -540.53896437392791   -1.51630e-03   8.88099e-05 DIIS
   @DF-RHF iter   3:  -540.53909363361049   -1.29260e-04   3.76810e-05 DIIS
   @DF-RHF iter   4:  -540.53911311471722   -1.94811e-05   1.04502e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.53911641919751   -3.30448e-06   6.55116e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.53911641919785   -3.41061e-13   1.03029e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.659002     2Ap   -15.639899     3Ap   -15.617011  
       4Ap   -11.447156     5Ap   -11.302099     6Ap    -7.609463  
       7Ap    -5.458002     8Ap    -5.457718     1App   -5.457409  
       9Ap    -2.152304    10Ap    -2.152064     2App   -2.151681  
       3App   -2.151394    11Ap    -2.151365    12Ap    -1.388924  
      13Ap    -1.250408    14Ap    -1.245411    15Ap    -0.998738  
      16Ap    -0.900926    17Ap    -0.834720    18Ap    -0.796057  
      19Ap    -0.766931    20Ap    -0.720560    21Ap    -0.708354  
       4App   -0.680835    22Ap    -0.646547     5App   -0.608974  
      23Ap    -0.585272     6App   -0.488330     7App   -0.435941  
      24Ap    -0.283239    25Ap    -0.275104     8App   -0.271404  

    Virtual:                                                              

      26Ap     0.027221    27Ap     0.055676    28Ap     0.074753  
       9App    0.084269    29Ap     0.087084    30Ap     0.090337  
      31Ap     0.100183    10App    0.121328    32Ap     0.123666  
      11App    0.125687    33Ap     0.137604    34Ap     0.166906  
      12App    0.173597    35Ap     0.173886    36Ap     0.185040  
      13App    0.190060    37Ap     0.193435    14App    0.204010  
      38Ap     0.217695    15App    0.222086    39Ap     0.233327  
      16App    0.242263    40Ap     0.244722    41Ap     0.255358  
      42Ap     0.260883    43Ap     0.269875    17App    0.275358  
      44Ap     0.276977    45Ap     0.287624    46Ap     0.299463  
      18App    0.300026    47Ap     0.312034    19App    0.318921  
      48Ap     0.319685    49Ap     0.334191    50Ap     0.339755  
      20App    0.340804    51Ap     0.357768    21App    0.361963  
      52Ap     0.367995    53Ap     0.372798    22App    0.378458  
      54Ap     0.386458    55Ap     0.394370    23App    0.401723  
      56Ap     0.411768    57Ap     0.419219    58Ap     0.421682  
      24App    0.439394    25App    0.445194    59Ap     0.448879  
      26App    0.450740    60Ap     0.455636    61Ap     0.459159  
      27App    0.471261    62Ap     0.475929    63Ap     0.496877  
      64Ap     0.503701    65Ap     0.512639    66Ap     0.515770  
      67Ap     0.529320    28App    0.533655    29App    0.543332  
      68Ap     0.544163    69Ap     0.554577    30App    0.564166  
      70Ap     0.565892    71Ap     0.575766    72Ap     0.582484  
      31App    0.586384    73Ap     0.600397    74Ap     0.609710  
      75Ap     0.615596    32App    0.620113    76Ap     0.625709  
      33App    0.649737    77Ap     0.677063    34App    0.685396  
      78Ap     0.689542    79Ap     0.701307    35App    0.703661  
      80Ap     0.714916    36App    0.722405    81Ap     0.747361  
      37App    0.753736    82Ap     0.761120    83Ap     0.778916  
      38App    0.798726    84Ap     0.826160    85Ap     0.835214  
      86Ap     0.859105    87Ap     0.871424    39App    0.875660  
      88Ap     0.898063    89Ap     0.904503    40App    0.913170  
      90Ap     0.915653    41App    0.931535    91Ap     0.943169  
      92Ap     0.951053    93Ap     0.980157    94Ap     0.989264  
      95Ap     1.027107    96Ap     1.030605    42App    1.058952  
      97Ap     1.088747    43App    1.092654    98Ap     1.110909  
      99Ap     1.121645   100Ap     1.128611    44App    1.138478  
     101Ap     1.144460   102Ap     1.173941    45App    1.180259  
     103Ap     1.188828    46App    1.195654    47App    1.213194  
     104Ap     1.214321   105Ap     1.228453   106Ap     1.241576  
      48App    1.249287   107Ap     1.250555    49App    1.252374  
     108Ap     1.258578    50App    1.271637    51App    1.293487  
     109Ap     1.300884   110Ap     1.312292    52App    1.322905  
     111Ap     1.328361   112Ap     1.339106    53App    1.367942  
     113Ap     1.368389    54App    1.402890   114Ap     1.431961  
     115Ap     1.442831    55App    1.476165   116Ap     1.486938  
     117Ap     1.495390   118Ap     1.516220    56App    1.524474  
     119Ap     1.532289    57App    1.571789   120Ap     1.575966  
     121Ap     1.600544   122Ap     1.613073    58App    1.658581  
     123Ap     1.659880   124Ap     1.683773   125Ap     1.685536  
      59App    1.698829   126Ap     1.718693   127Ap     1.757287  
     128Ap     1.760764    60App    1.777507   129Ap     1.784315  
     130Ap     1.825172    61App    1.830861    62App    1.867017  
     131Ap     1.872001    63App    1.896460   132Ap     1.924822  
      64App    1.941453   133Ap     1.962172    65App    2.006395  
     134Ap     2.013928    66App    2.038831   135Ap     2.054741  
     136Ap     2.080939   137Ap     2.092303    67App    2.130220  
     138Ap     2.142035   139Ap     2.147585   140Ap     2.158700  
     141Ap     2.179177   142Ap     2.242621   143Ap     2.336791  
      68App    2.340801   144Ap     2.418669   145Ap     2.481045  
     146Ap     2.533562   147Ap     2.556428   148Ap     2.624621  
      69App    2.688971   149Ap     2.722597    70App    2.756737  
     150Ap     2.818416    71App    2.849681   151Ap     2.892889  
     152Ap     2.940940   153Ap     2.982024    72App    3.022490  
     154Ap     3.027920   155Ap     3.088852   156Ap     3.107367  
      73App    3.128365    74App    3.144228   157Ap     3.169567  
     158Ap     3.190201   159Ap     3.203309    75App    3.212491  
     160Ap     3.230408    76App    3.286622    77App    3.296520  
     161Ap     3.333221    78App    3.337291   162Ap     3.363422  
     163Ap     3.404853    79App    3.422144   164Ap     3.422978  
     165Ap     3.435709    80App    3.441838    81App    3.450682  
      82App    3.473063   166Ap     3.485646   167Ap     3.490155  
      83App    3.495711   168Ap     3.507236   169Ap     3.561310  
     170Ap     3.585536    84App    3.606843    85App    3.610332  
     171Ap     3.612164    86App    3.623338   172Ap     3.635129  
      87App    3.639245   173Ap     3.643901    88App    3.663302  
     174Ap     3.680353   175Ap     3.706935   176Ap     3.722597  
      89App    3.740838   177Ap     3.752923   178Ap     3.772370  
      90App    3.774394    91App    3.808244   179Ap     3.822815  
     180Ap     3.849170   181Ap     3.891481    92App    3.923134  
     182Ap     3.935357    93App    3.970107   183Ap     4.016040  
      94App    4.037633   184Ap     4.047318   185Ap     4.079028  
      95App    4.088506   186Ap     4.109035    96App    4.159317  
     187Ap     4.175090    97App    4.186804   188Ap     4.241996  
     189Ap     4.265882    98App    4.285945   190Ap     4.292757  
      99App    4.316806   100App    4.339327   191Ap     4.359140  
     101App    4.373728   192Ap     4.382264   102App    4.383666  
     193Ap     4.412716   194Ap     4.425255   103App    4.429877  
     195Ap     4.459549   104App    4.488904   196Ap     4.500294  
     105App    4.542643   197Ap     4.570405   198Ap     4.585243  
     106App    4.602990   199Ap     4.632371   200Ap     4.654494  
     201Ap     4.690225   202Ap     4.726123   203Ap     4.739716  
     204Ap     4.765899   205Ap     4.803210   107App    4.813678  
     206Ap     4.885623   207Ap     4.962329   208Ap     5.033119  
     209Ap     5.062158   210Ap     5.080105   211Ap     5.099259  
     108App    5.112323   109App    5.115451   110App    5.160251  
     212Ap     5.170696   213Ap     5.189114   111App    5.215658  
     214Ap     5.217176   112App    5.220836   113App    5.292415  
     215Ap     5.311701   114App    5.348301   216Ap     5.387915  
     115App    5.422426   217Ap     5.423548   218Ap     5.499778  
     219Ap     5.531837   116App    5.538477   117App    5.552529  
     220Ap     5.607601   221Ap     5.651475   118App    5.665534  
     222Ap     5.704477   119App    5.712627   223Ap     5.715508  
     120App    5.764853   224Ap     5.779580   225Ap     5.827326  
     121App    5.883667   226Ap     5.935188   122App    5.935257  
     227Ap     5.971805   123App    5.990602   124App    6.013590  
     228Ap     6.036173   229Ap     6.089017   230Ap     6.160524  
     125App    6.163651   231Ap     6.196212   126App    6.234991  
     232Ap     6.258660   233Ap     6.303313   234Ap     6.313351  
     235Ap     6.471637   236Ap     6.603589   237Ap     6.755897  
     238Ap     6.885044   239Ap     6.977657   240Ap     7.128733  
     241Ap     7.211909   242Ap     7.306605   243Ap     7.327747  
     244Ap     7.483066   245Ap    24.580163   246Ap    24.882696  
     247Ap    34.162740   248Ap    34.265401   249Ap    34.709754  
     127App   35.364317   250Ap    35.416807   251Ap    35.645958  
     252Ap    43.948007   253Ap   118.896292  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.53911641919785

   => Energetics <=

    Nuclear Repulsion Energy =            327.8635610919500891
    One-Electron Energy =               -1500.2188719705097810
    Two-Electron Energy =                 631.8161944593618955
    Total Energy =                       -540.5391164191978532



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:   184.5788      Y:   -19.2228      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -190.2076      Y:    20.3263      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -5.6288      Y:     1.1035      Z:     0.0000     Total:     5.7359

  Dipole Moment: [D]
     X:   -14.3070      Y:     2.8047      Z:     0.0000     Total:    14.5793


*** tstop() called on g1 at Wed Mar 13 12:42:32 2019
Module time:
	user time   =     112.03 seconds =       1.87 minutes
	system time =       1.09 seconds =       0.02 minutes
	total time  =         37 seconds =       0.62 minutes
Total time:
	user time   =    1007.19 seconds =      16.79 minutes
	system time =       8.25 seconds =       0.14 minutes
	total time  =        337 seconds =       5.62 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:42:32 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5391164191978532 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4605213149887964 [Eh]
	 Opposite-Spin Energy      =      -1.1994061569571304 [Eh]
	 Correlation Energy        =      -1.6599274719459269 [Eh]
	 Total Energy              =    -542.1990438911437877 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1535071049962655 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4392873883485564 [Eh]
	 SCS Correlation Energy    =      -1.5927944933448219 [Eh]
	 SCS Total Energy          =    -542.1319109125427076 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:42:37 2019
Module time:
	user time   =      13.63 seconds =       0.23 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1020.82 seconds =      17.01 minutes
	system time =       8.70 seconds =       0.14 minutes
	total time  =        342 seconds =       5.70 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19904389114379)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.050620383670        0.000000000000        0.000000000000
        2     -542.199043891144      -93.137160963421      -93.137160963421

   => 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   -93.137161
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 12:42:37 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            4.006766915132    -0.400143207747     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13254  B =      0.00798  C =      0.00754 [cm^-1]
  Rotational constants: A =   3973.59236  B =    239.26520  C =    226.00997 [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 2.7745229274E-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:   -30.97004285400595   -3.09700e+01   2.55446e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -172.17874538607202   -1.41209e+02   2.77430e-01 
   @DF-RHF iter   2:  -290.06462100082274   -1.17886e+02   1.55227e-01 DIIS
   @DF-RHF iter   3:  -295.25522705768429   -5.19061e+00   3.16501e-02 DIIS
   @DF-RHF iter   4:  -296.68177518765066   -1.42655e+00   7.62635e-03 DIIS
   @DF-RHF iter   5:  -296.72468520438611   -4.29100e-02   1.37269e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72716546979620   -2.48027e-03   1.95787e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72716750321570   -2.03342e-06   3.13422e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72716750322155   -5.85487e-12   1.96887e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.438770     2Ap    -5.287286     3Ap    -5.287130  
       1App   -5.286990     4Ap    -1.980830     5Ap    -1.980813  
       2App   -1.980679     3App   -1.980511     6Ap    -1.980485  
       7Ap    -0.585161     4App   -0.106662     8Ap    -0.106248  
       9Ap    -0.105627  

    Virtual:                                                              

      10Ap     0.195941    11Ap     0.241553    12Ap     0.287212  
      13Ap     0.339566     5App    0.340646    14Ap     0.362079  
      15Ap     0.416594    16Ap     0.437583    17Ap     0.479355  
       6App    0.507902    18Ap     0.527398    19Ap     0.586007  
      20Ap     0.636520     7App    0.644430    21Ap     0.654253  
      22Ap     0.701057     8App    0.719803    23Ap     0.730032  
      24Ap     0.780589    25Ap     0.805258     9App    0.811162  
      10App    0.826204    26Ap     0.834737    27Ap     0.851433  
      28Ap     0.884390    11App    0.884672    12App    0.888611  
      29Ap     0.893695    30Ap     0.914107    31Ap     0.938724  
      13App    0.992310    32Ap     1.042142    33Ap     1.070964  
      34Ap     1.131780    35Ap     1.191632    36Ap     1.229335  
      37Ap     1.269023    38Ap     1.369905    39Ap     1.427926  
      14App    1.636811    40Ap     1.701591    41Ap     1.774154  
      42Ap     1.803398    43Ap     1.847877    44Ap     1.883044  
      45Ap     1.932719    46Ap     1.999195    15App    2.064931  
      47Ap     2.086066    16App    2.129418    17App    2.170098  
      48Ap     2.174538    49Ap     2.239133    18App    2.268065  
      50Ap     2.291863    19App    2.301513    51Ap     2.341701  
      20App    2.379319    21App    2.389920    52Ap     2.397105  
      53Ap     2.435921    54Ap     2.463047    22App    2.506575  
      55Ap     2.508840    56Ap     2.565987    23App    2.578499  
      57Ap     2.711512    58Ap     2.752961    59Ap     2.773974  
      24App    2.801772    60Ap     2.825715    25App    2.963111  
      61Ap     2.968355    26App    2.974245    62Ap     3.048229  
      63Ap     3.094374    64Ap     3.165887    27App    3.248049  
      65Ap     3.253029    66Ap     3.275826    67Ap     3.332707  
      68Ap     3.390225    69Ap     3.505865    70Ap     3.551504  
      28App    3.574916    71Ap     3.623552    72Ap     3.741719  
      73Ap     4.012094    29App    4.016034    30App    4.045407  
      31App    4.120797    32App    4.164440    33App    4.174860  
      34App    4.219028    35App    4.360293    74Ap     4.361205  
      75Ap     4.409501    36App    4.461906    76Ap     4.475780  
      37App    4.500434    77Ap     4.559763    78Ap     4.735657  
      79Ap     4.868411    80Ap     4.993851    81Ap     5.096659  
      82Ap     5.154059    38App    5.289597    83Ap     5.326674  
      84Ap     5.519097    85Ap     5.967106    86Ap     6.273416  
      87Ap     6.316627    88Ap     6.399418    89Ap     6.459718  
      39App   19.429887    90Ap    19.477416    91Ap    19.558453  
      92Ap    19.586611    93Ap    19.796563    94Ap    26.824146  
      95Ap    26.934171    96Ap    27.016754    97Ap    56.762608  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72716750322155

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2399515029542272
    Two-Electron Energy =                 228.5127839997327044
    Total Energy =                       -296.7271675032214944


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.006766915132    -0.400143207747     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13254  B =      0.00798  C =      0.00754 [cm^-1]
  Rotational constants: A =   3973.59236  B =    239.26520  C =    226.00997 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1450569356E-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:  -296.73166067438251   -2.96732e+02   1.13345e-03 
   @DF-RHF iter   1:  -296.74243980748122   -1.07791e-02   1.54853e-04 
   @DF-RHF iter   2:  -296.74343234164763   -9.92534e-04   4.91015e-05 DIIS
   @DF-RHF iter   3:  -296.74356856793662   -1.36226e-04   1.42962e-05 DIIS
   @DF-RHF iter   4:  -296.74357334790380   -4.77997e-06   4.53117e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74357412707400   -7.79170e-07   3.59492e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357412707445   -4.54747e-13   3.30191e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464595     2Ap    -5.312780     1App   -5.312779  
       3Ap    -5.312777     2App   -2.006679     4Ap    -2.006679  
       5Ap    -2.006679     6Ap    -2.006672     3App   -2.006671  
       7Ap    -0.607666     4App   -0.126066     8Ap    -0.126036  
       9Ap    -0.126023  

    Virtual:                                                              

      10Ap     0.134794    11Ap     0.163302    12Ap     0.175052  
       5App    0.181958    13Ap     0.185904    14Ap     0.192169  
      15Ap     0.222830     6App    0.229169    16Ap     0.244943  
      17Ap     0.258980    18Ap     0.264387     7App    0.272388  
      19Ap     0.296864    20Ap     0.311766     8App    0.314941  
      21Ap     0.324313    22Ap     0.330470     9App    0.334504  
      23Ap     0.338354    10App    0.347010    24Ap     0.360106  
      25Ap     0.377228    11App    0.378513    26Ap     0.382575  
      12App    0.387386    27Ap     0.391691    28Ap     0.399060  
      29Ap     0.407533    30Ap     0.427772    13App    0.432526  
      31Ap     0.437790    14App    0.439832    32Ap     0.443006  
      33Ap     0.459828    15App    0.467427    34Ap     0.475632  
      35Ap     0.488835    16App    0.495977    36Ap     0.504017  
      37Ap     0.513725    17App    0.518441    38Ap     0.530316  
      18App    0.547440    39Ap     0.555679    40Ap     0.558206  
      19App    0.563948    41Ap     0.573025    42Ap     0.579281  
      20App    0.586092    21App    0.586889    43Ap     0.599474  
      44Ap     0.613140    45Ap     0.626781    22App    0.633296  
      46Ap     0.637549    47Ap     0.641064    48Ap     0.653543  
      49Ap     0.665307    50Ap     0.675248    23App    0.688837  
      51Ap     0.690011    52Ap     0.708543    24App    0.709551  
      25App    0.717804    53Ap     0.726182    54Ap     0.740576  
      26App    0.741490    55Ap     0.750014    27App    0.759718  
      28App    0.762622    56Ap     0.776339    29App    0.790114  
      57Ap     0.799011    58Ap     0.806370    59Ap     0.827784  
      30App    0.829427    60Ap     0.832817    61Ap     0.846841  
      31App    0.848571    62Ap     0.859681    63Ap     0.878336  
      64Ap     0.882226    65Ap     0.891421    66Ap     0.903694  
      32App    0.925103    33App    0.933358    67Ap     0.936162  
      68Ap     0.975409    69Ap     0.980940    70Ap     1.016141  
      34App    1.022723    71Ap     1.043142    35App    1.043822  
      72Ap     1.063025    73Ap     1.078953    74Ap     1.103401  
      75Ap     1.140433    76Ap     1.144869    36App    1.165167  
      77Ap     1.197700    78Ap     1.235648    79Ap     1.303875  
      80Ap     1.324392    81Ap     1.349928    37App    1.350826  
      82Ap     1.383684    38App    1.389266    83Ap     1.395689  
      39App    1.400752    84Ap     1.405017    40App    1.413993  
      85Ap     1.419175    41App    1.427541    86Ap     1.433823  
      42App    1.441645    87Ap     1.465102    88Ap     1.495515  
      43App    1.502775    89Ap     1.503500    44App    1.514710  
      90Ap     1.520870    45App    1.530566    91Ap     1.537712  
      92Ap     1.552817    93Ap     1.563436    46App    1.565408  
      94Ap     1.585735    95Ap     1.607872    47App    1.624898  
      96Ap     1.628371    97Ap     1.651063    48App    1.661588  
      98Ap     1.681218    49App    1.688894    99Ap     1.692856  
     100Ap     1.701988   101Ap     1.718639    50App    1.719217  
      51App    1.726800   102Ap     1.742501   103Ap     1.751150  
      52App    1.770686   104Ap     1.780326   105Ap     1.781733  
     106Ap     1.804745    53App    1.836759   107Ap     1.845890  
      54App    1.851014   108Ap     1.869060   109Ap     1.879755  
     110Ap     1.914314    55App    1.926313   111Ap     1.938787  
     112Ap     1.948610   113Ap     1.960358   114Ap     1.975642  
      56App    1.977330    57App    2.037019   115Ap     2.049277  
      58App    2.057254   116Ap     2.066045   117Ap     2.080989  
      59App    2.109019   118Ap     2.147427   119Ap     2.150839  
     120Ap     2.184035    60App    2.193950   121Ap     2.222926  
     122Ap     2.257719   123Ap     2.270017    61App    2.272795  
      62App    2.297750   124Ap     2.371288   125Ap     2.439953  
      63App    2.497316    64App    2.514066   126Ap     2.515106  
     127Ap     2.532165   128Ap     2.543350   129Ap     2.594624  
     130Ap     2.623473   131Ap     2.697828    65App    2.721144  
     132Ap     2.741460    66App    2.814240   133Ap     2.831146  
     134Ap     2.943080   135Ap     3.018207   136Ap     3.050646  
     137Ap     3.186943   138Ap     3.214665   139Ap     3.251772  
     140Ap     3.383117   141Ap     3.388127   142Ap     3.583894  
     143Ap     3.639475    67App    3.749844   144Ap     3.753736  
      68App    3.753988    69App    3.756711   145Ap     3.772807  
      70App    3.791731   146Ap     3.821610    71App    3.828422  
     147Ap     3.832095    72App    3.868839    73App    3.933767  
      74App    3.955590   148Ap     3.966861    75App    3.981672  
      76App    3.994305   149Ap     4.034668   150Ap     4.052562  
      77App    4.068788   151Ap     4.070071   152Ap     4.143605  
      78App    4.145662    79App    4.152412   153Ap     4.177960  
     154Ap     4.200660   155Ap     4.264091   156Ap     4.275264  
      80App    4.302494   157Ap     4.335012    81App    4.358441  
     158Ap     4.369638   159Ap     4.396506   160Ap     4.433567  
      82App    4.454811   161Ap     4.488699    83App    4.491973  
      84App    4.518509   162Ap     4.540598   163Ap     4.570947  
      85App    4.607770   164Ap     4.635425   165Ap     4.688272  
      86App    4.709197   166Ap     4.717760   167Ap     4.718071  
      87App    4.719650    88App    4.743132    89App    4.757112  
     168Ap     4.774756   169Ap     4.793697    90App    4.800291  
      91App    4.823477   170Ap     4.838543   171Ap     4.843607  
     172Ap     4.870377    92App    4.889131   173Ap     4.896937  
      93App    4.903738   174Ap     4.915621    94App    4.936596  
      95App    4.957356   175Ap     4.958357    96App    4.977701  
      97App    4.991354   176Ap     4.992907   177Ap     5.011488  
      98App    5.018095   178Ap     5.029236    99App    5.032229  
     179Ap     5.072037   180Ap     5.083063   181Ap     5.128361  
     100App    5.140210   182Ap     5.153926   101App    5.154940  
     183Ap     5.176369   184Ap     5.225667   185Ap     5.240287  
     102App    5.246879   186Ap     5.285037   187Ap     5.306684  
     188Ap     5.338420   103App    5.377194   189Ap     5.396052  
     190Ap     5.440432   191Ap     5.464531   192Ap     5.537529  
     193Ap     5.564768   104App    5.565129   194Ap     5.569258  
     195Ap     5.615159   196Ap     5.622432   197Ap     5.681171  
     198Ap     5.757712   199Ap     5.865809   200Ap     5.914116  
     201Ap     5.937700   202Ap     5.993580   203Ap     6.041497  
     105App    6.051056   204Ap     6.130935   106App    6.162516  
     205Ap     6.280480   107App    6.297177   206Ap     6.305242  
     108App    6.387079   109App    6.434420   207Ap     6.443294  
     110App    6.523266   208Ap     6.536908   111App    6.539814  
     112App    6.594918   209Ap     6.619699   113App    6.671318  
     210Ap     6.698976   114App    6.831514   211Ap     6.835794  
     115App    6.860145   212Ap     6.876140   213Ap     7.017894  
     214Ap     7.055811   116App    7.140936   215Ap     7.211993  
     216Ap     7.221226   117App    7.266318   118App    7.362642  
     217Ap     7.368477   119App    7.426079   120App    7.461038  
     121App    7.482238   122App    7.494122   218Ap     7.537663  
     123App    7.592038   124App    7.630564   219Ap     7.675764  
     220Ap     7.735094   125App    7.838538   221Ap     7.902469  
     126App    7.967341   222Ap     8.028118   223Ap     8.049241  
     224Ap     8.134482   225Ap     8.172950   226Ap     8.250986  
     227Ap     8.416598   228Ap     8.472847   229Ap     8.749080  
     230Ap     8.779192   231Ap     8.908113   232Ap     8.923943  
     233Ap     9.064094   234Ap     9.485991   235Ap     9.535307  
     236Ap     9.581675   237Ap     9.682561   238Ap     9.879696  
     239Ap     9.947805   240Ap    11.560077   241Ap    11.742948  
     242Ap    15.007825   243Ap    15.082150   244Ap    15.435397  
     127App   35.506511   245Ap    35.553004   246Ap    35.771437  
     247Ap    44.071971   248Ap    67.461291   249Ap    67.644379  
     250Ap    94.758160   251Ap    94.879815   252Ap    95.339910  
     253Ap   119.035383  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357412707445

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6429400064398578
    Two-Electron Energy =                 227.8993658793653765
    Total Energy =                       -296.7435741270744529



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:   189.2923      Y:   -18.9040      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -196.8650      Y:    19.6601      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.5727      Y:     0.7560      Z:     0.0000     Total:     7.6104

  Dipole Moment: [D]
     X:   -19.2479      Y:     1.9216      Z:     0.0000     Total:    19.3436


*** tstop() called on g1 at Wed Mar 13 12:43:06 2019
Module time:
	user time   =      88.63 seconds =       1.48 minutes
	system time =       0.27 seconds =       0.00 minutes
	total time  =         29 seconds =       0.48 minutes
Total time:
	user time   =    1109.86 seconds =      18.50 minutes
	system time =       8.97 seconds =       0.15 minutes
	total time  =        371 seconds =       6.18 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:43:06 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7435741270744529 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2127344680896480 [Eh]
	 Opposite-Spin Energy      =      -0.3835858823930763 [Eh]
	 Correlation Energy        =      -0.5963203504827244 [Eh]
	 Total Energy              =    -297.3398944775571522 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709114893632160 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4603030588716915 [Eh]
	 SCS Correlation Energy    =      -0.5312145482349075 [Eh]
	 SCS Total Energy          =    -297.2747886753093667 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:43:09 2019
Module time:
	user time   =       9.67 seconds =       0.16 minutes
	system time =       0.26 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    1119.53 seconds =      18.66 minutes
	system time =       9.23 seconds =       0.15 minutes
	total time  =        374 seconds =       6.23 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33989447755715)

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


*** tstart() called on g1
*** at Wed Mar 13 12:43:09 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       
    ------------   -----------------  -----------------  -----------------  -----------------
         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)           4.006766915132    -0.400143207747     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13254  B =      0.00798  C =      0.00754 [cm^-1]
  Rotational constants: A =   3973.59236  B =    239.26520  C =    226.00997 [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 2.7745229274E-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:  -241.08924365520798   -2.41089e+02   8.28573e-02 
   @DF-RHF iter   1:  -243.22982745766754   -2.14058e+00   1.04194e-02 
   @DF-RHF iter   2:  -243.36129581129322   -1.31468e-01   4.27615e-03 DIIS
   @DF-RHF iter   3:  -243.38521980322253   -2.39240e-02   1.01891e-03 DIIS
   @DF-RHF iter   4:  -243.38748947494588   -2.26967e-03   2.60260e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38766611699089   -1.76642e-04   8.29800e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38766611883437   -1.84349e-09   4.49997e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793890     2Ap   -15.792370     3Ap   -15.792023  
       4Ap   -11.601144     5Ap   -11.447552     6Ap    -1.525479  
       7Ap    -1.389859     8Ap    -1.375749     9Ap    -1.136088  
      10Ap    -1.037905    11Ap    -0.979995    12Ap    -0.940670  
      13Ap    -0.865203    14Ap    -0.861618     1App   -0.827955  
      15Ap    -0.801287     2App   -0.746812    16Ap    -0.727902  
       3App   -0.623867     4App   -0.594403  

    Virtual:                                                              

      17Ap    -0.028173     5App    0.006369    18Ap     0.008885  
      19Ap     0.022689    20Ap     0.045616    21Ap     0.074853  
      22Ap     0.100162    23Ap     0.111287     6App    0.116085  
      24Ap     0.123334     7App    0.128512    25Ap     0.172612  
      26Ap     0.182912    27Ap     0.224119    28Ap     0.301782  
      29Ap     0.320679    30Ap     0.339092    31Ap     0.376426  
       8App    0.470780    32Ap     0.493801    33Ap     0.521101  
       9App    0.533871    34Ap     0.544049    35Ap     0.568968  
      36Ap     0.575947    37Ap     0.697095    38Ap     0.714544  
      10App    0.723495    39Ap     0.724066    40Ap     0.742456  
      41Ap     0.773131    11App    0.817316    42Ap     0.828079  
      12App    0.837899    43Ap     0.851867    44Ap     0.887496  
      45Ap     0.894023    13App    0.900630    46Ap     0.936885  
      14App    0.940601    47Ap     0.942391    15App    0.955694  
      48Ap     0.963550    49Ap     0.982875    16App    1.049470  
      50Ap     1.065682    51Ap     1.089468    52Ap     1.102542  
      53Ap     1.144141    54Ap     1.196507    17App    1.227069  
      55Ap     1.268335    18App    1.289142    19App    1.300282  
      56Ap     1.304615    20App    1.378298    21App    1.401265  
      57Ap     1.416021    58Ap     1.440496    59Ap     1.523216  
      22App    1.618344    23App    1.667930    60Ap     1.747463  
      61Ap     1.794516    24App    1.849841    62Ap     1.890046  
      25App    1.891454    63Ap     1.939834    26App    1.940016  
      64Ap     1.952891    65Ap     1.978287    66Ap     2.003936  
      67Ap     2.013684    27App    2.066685    68Ap     2.101373  
      69Ap     2.139657    70Ap     2.174140    71Ap     2.278841  
      72Ap     2.338990    73Ap     2.418954    28App    2.424539  
      74Ap     2.434385    75Ap     2.502145    76Ap     2.579773  
      29App    2.596288    77Ap     2.638885    30App    2.653392  
      31App    2.686298    32App    2.779302    78Ap     2.806678  
      33App    2.927626    34App    2.973625    79Ap     3.071294  
      35App    3.115646    80Ap     3.139359    81Ap     3.179509  
      82Ap     3.182765    83Ap     3.262834    84Ap     3.343691  
      85Ap     3.391629    86Ap     3.441328    87Ap     3.811270  
      88Ap     3.877336    36App    7.689669    89Ap     7.711363  
      90Ap     7.747994    91Ap     9.189395    37App   10.118742  
      38App   10.120065    92Ap    10.120271    93Ap    10.142186  
      94Ap    10.315145    39App   53.910491    95Ap    54.004649  
      96Ap    54.180314    97Ap   128.485539  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38766611883437

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9378565016453422
    Two-Electron Energy =                 266.1071584984836136
    Total Energy =                       -243.3876661188343746


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           4.006766915132    -0.400143207747     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13254  B =      0.00798  C =      0.00754 [cm^-1]
  Rotational constants: A =   3973.59236  B =    239.26520  C =    226.00997 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1450569356E-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:  -243.52180323367892   -2.43522e+02   1.33876e-02 
   @DF-RHF iter   1:  -243.66290886032476   -1.41106e-01   4.22852e-04 
   @DF-RHF iter   2:  -243.66383492883801   -9.26069e-04   7.47458e-05 DIIS
   @DF-RHF iter   3:  -243.66389754946692   -6.26206e-05   2.76050e-05 DIIS
   @DF-RHF iter   4:  -243.66390692750218   -9.37804e-06   7.02233e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66390792166436   -9.94162e-07   1.50090e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66390792166411    2.55795e-13   1.15205e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789487     2Ap   -15.789421     3Ap   -15.787245  
       4Ap   -11.595723     5Ap   -11.440118     6Ap    -1.535193  
       7Ap    -1.400453     8Ap    -1.387140     9Ap    -1.142961  
      10Ap    -1.041987    11Ap    -0.976954    12Ap    -0.938338  
      13Ap    -0.861690    14Ap    -0.858970     1App   -0.826227  
      15Ap    -0.797578     2App   -0.745542    16Ap    -0.727174  
       3App   -0.622274     4App   -0.592845  

    Virtual:                                                              

      17Ap    -0.084110    18Ap    -0.059017    19Ap    -0.057352  
       5App   -0.050457    20Ap    -0.033381    21Ap    -0.030513  
      22Ap    -0.011331     6App   -0.010771    23Ap    -0.007770  
      24Ap     0.016943     7App    0.020358    25Ap     0.040326  
      26Ap     0.045366    27Ap     0.051829     8App    0.051907  
      28Ap     0.060620     9App    0.061807    10App    0.065109  
      29Ap     0.076226    30Ap     0.091818    31Ap     0.097786  
      11App    0.100404    12App    0.112763    32Ap     0.118056  
      13App    0.127867    33Ap     0.128540    34Ap     0.135471  
      35Ap     0.137423    36Ap     0.152344    14App    0.152813  
      37Ap     0.158593    38Ap     0.167534    15App    0.180996  
      39Ap     0.184170    16App    0.190424    40Ap     0.196817  
      41Ap     0.203204    42Ap     0.216028    17App    0.223054  
      43Ap     0.226146    44Ap     0.235890    18App    0.236977  
      45Ap     0.245806    46Ap     0.257176    19App    0.257264  
      47Ap     0.265169    48Ap     0.279949    49Ap     0.283590  
      20App    0.289561    50Ap     0.302935    51Ap     0.320206  
      52Ap     0.320855    21App    0.327063    53Ap     0.331235  
      22App    0.331600    23App    0.339242    54Ap     0.344579  
      55Ap     0.361031    56Ap     0.366530    57Ap     0.386780  
      58Ap     0.395128    59Ap     0.406613    24App    0.413438  
      60Ap     0.418532    25App    0.422288    61Ap     0.424117  
      62Ap     0.437332    26App    0.445802    63Ap     0.452645  
      64Ap     0.461613    65Ap     0.479347    27App    0.484301  
      66Ap     0.497780    67Ap     0.507702    68Ap     0.522761  
      28App    0.533400    69Ap     0.543619    29App    0.552305  
      70Ap     0.562533    30App    0.562869    71Ap     0.567905  
      31App    0.579170    32App    0.584479    72Ap     0.588972  
      33App    0.619162    73Ap     0.624936    74Ap     0.639550  
      34App    0.650592    75Ap     0.651711    35App    0.665702  
      76Ap     0.676530    77Ap     0.693452    78Ap     0.708291  
      79Ap     0.732144    36App    0.743259    80Ap     0.750992  
      81Ap     0.761689    82Ap     0.772068    37App    0.783807  
      83Ap     0.784814    38App    0.789356    84Ap     0.791531  
      85Ap     0.818745    86Ap     0.831092    87Ap     0.856588  
      88Ap     0.872213    89Ap     0.895263    90Ap     0.902254  
      39App    0.927839    91Ap     0.961262    40App    0.962180  
      92Ap     0.983686    93Ap     0.994108    41App    1.004051  
      94Ap     1.006176    95Ap     1.025769    96Ap     1.044062  
      97Ap     1.059157    42App    1.059172    43App    1.067593  
      98Ap     1.087183    44App    1.090785    99Ap     1.129786  
      45App    1.135440   100Ap     1.157115    46App    1.180182  
     101Ap     1.181565    47App    1.205139   102Ap     1.211642  
      48App    1.255737   103Ap     1.258680   104Ap     1.298414  
      49App    1.305172   105Ap     1.310376   106Ap     1.333121  
     107Ap     1.351840   108Ap     1.376284   109Ap     1.381241  
      50App    1.381569   110Ap     1.431047   111Ap     1.459033  
     112Ap     1.475078    51App    1.505151   113Ap     1.509604  
     114Ap     1.541863    52App    1.556417   115Ap     1.571755  
     116Ap     1.606404   117Ap     1.618813    53App    1.640760  
     118Ap     1.650402   119Ap     1.671323    54App    1.676509  
      55App    1.723509   120Ap     1.739250    56App    1.824063  
      57App    1.837042   121Ap     1.838414   122Ap     1.848384  
      58App    1.849652    59App    1.855327   123Ap     1.878049  
      60App    1.880957   124Ap     1.898719   125Ap     1.917607  
     126Ap     1.940792    61App    1.944014   127Ap     1.955482  
     128Ap     1.976996    62App    1.992098   129Ap     2.005059  
     130Ap     2.031225   131Ap     2.035345   132Ap     2.067006  
     133Ap     2.109895    63App    2.167921    64App    2.173297  
     134Ap     2.205536   135Ap     2.236322    65App    2.253854  
     136Ap     2.272361   137Ap     2.287125   138Ap     2.359541  
     139Ap     2.390904   140Ap     2.412672   141Ap     2.461497  
     142Ap     2.519890    66App    2.552096   143Ap     2.579608  
      67App    2.620378   144Ap     2.686690    68App    2.694079  
     145Ap     2.765677   146Ap     2.807111   147Ap     2.845260  
      69App    2.886670   148Ap     2.888821   149Ap     2.943991  
     150Ap     2.964424    70App    2.992911    71App    3.004308  
     151Ap     3.032918   152Ap     3.054311   153Ap     3.057779  
      72App    3.068098   154Ap     3.079726    73App    3.149447  
      74App    3.160576    75App    3.186643   155Ap     3.197139  
     156Ap     3.223402   157Ap     3.275249   158Ap     3.284136  
      76App    3.285426   159Ap     3.296936    77App    3.299517  
      78App    3.307058    79App    3.333873    80App    3.353472  
     160Ap     3.353909   161Ap     3.364364   162Ap     3.377975  
     163Ap     3.421917   164Ap     3.452726    81App    3.487175  
     165Ap     3.499974    82App    3.522937   166Ap     3.561017  
     167Ap     3.581426   168Ap     3.594352    83App    3.596452  
      84App    3.630727    85App    3.661883   169Ap     3.671512  
     170Ap     3.687929   171Ap     3.699222    86App    3.745124  
     172Ap     3.772338    87App    3.825101   173Ap     3.826402  
     174Ap     3.879063    88App    3.903749    89App    3.935579  
     175Ap     3.940148   176Ap     3.950044    90App    4.020104  
     177Ap     4.035100    91App    4.045762   178Ap     4.078082  
     179Ap     4.101443    92App    4.129385   180Ap     4.148563  
      93App    4.180424    94App    4.206988   181Ap     4.212219  
      95App    4.221077   182Ap     4.239358    96App    4.239813  
     183Ap     4.263596   184Ap     4.277087    97App    4.288420  
     185Ap     4.311840    98App    4.351832   186Ap     4.354531  
     187Ap     4.370341    99App    4.391037   188Ap     4.433483  
     189Ap     4.445083   100App    4.460856   190Ap     4.484814  
     191Ap     4.514907   192Ap     4.539376   193Ap     4.582752  
     194Ap     4.592134   195Ap     4.614953   196Ap     4.643855  
     101App    4.672638   197Ap     4.733991   198Ap     4.823446  
     199Ap     4.884878   200Ap     4.926269   201Ap     4.944406  
     202Ap     4.953626   102App    4.968394   103App    4.981010  
     104App    5.022011   203Ap     5.029364   105App    5.060338  
     204Ap     5.062365   106App    5.075268   205Ap     5.138488  
     107App    5.148490   108App    5.202989   206Ap     5.245803  
     109App    5.274060   207Ap     5.285700   208Ap     5.348985  
     209Ap     5.390314   110App    5.394003   111App    5.409156  
     210Ap     5.462020   211Ap     5.505018   112App    5.516000  
     212Ap     5.560950   113App    5.574883   213Ap     5.576125  
     114App    5.613519   214Ap     5.638514   215Ap     5.679593  
     115App    5.744341   216Ap     5.792193   116App    5.795857  
     217Ap     5.824539   117App    5.854187   118App    5.867533  
     218Ap     5.899691   219Ap     5.942596   220Ap     6.001789  
     119App    6.013180   221Ap     6.048795   120App    6.085797  
     222Ap     6.110280   223Ap     6.151419   224Ap     6.174199  
     225Ap     6.322873   226Ap     6.444672   227Ap     6.606949  
     228Ap     6.742223   229Ap     6.830835   230Ap     6.984979  
     231Ap     7.069837   232Ap     7.160828   233Ap     7.169844  
     234Ap     7.330754   121App   10.005094   235Ap    10.047403  
     122App   10.053410   123App   10.056032   236Ap    10.058144  
     237Ap    10.073782   124App   10.082474   238Ap    10.116602  
     239Ap    10.149806   240Ap    10.421299   125App   12.534925  
     241Ap    12.560912   126App   12.579479   242Ap    12.650483  
     243Ap    12.683215   244Ap    17.204844   245Ap    24.431358  
     246Ap    24.743304   247Ap    34.024879   248Ap    34.105134  
     249Ap    34.554887   127App   83.994135   250Ap    84.048722  
     251Ap    84.298631   252Ap    88.462335   253Ap   289.151193  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66390792166411

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4992413090409400
    Two-Electron Energy =                 266.3923015030494525
    Total Energy =                       -243.6639079216641335



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:     0.0102      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0102      Y:     0.5629      Z:     0.0000     Total:     0.5630

  Dipole Moment: [D]
     X:     0.0259      Y:     1.4307      Z:     0.0000     Total:     1.4309


*** tstop() called on g1 at Wed Mar 13 12:43:53 2019
Module time:
	user time   =      92.05 seconds =       1.53 minutes
	system time =       0.28 seconds =       0.00 minutes
	total time  =         44 seconds =       0.73 minutes
Total time:
	user time   =    1211.59 seconds =      20.19 minutes
	system time =       9.51 seconds =       0.16 minutes
	total time  =        418 seconds =       6.97 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:43:53 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639079216641051 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393213042606145 [Eh]
	 Opposite-Spin Energy      =      -0.8068970173622829 [Eh]
	 Correlation Energy        =      -1.0462183216228973 [Eh]
	 Total Energy              =    -244.7101262432869930 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797737680868715 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682764208347394 [Eh]
	 SCS Correlation Energy    =      -1.0480501889216109 [Eh]
	 SCS Total Energy          =    -244.7119581105857264 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:43:57 2019
Module time:
	user time   =      10.66 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1222.25 seconds =      20.37 minutes
	system time =       9.85 seconds =       0.16 minutes
	total time  =        422 seconds =       7.03 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71012624328699)

   ==> 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 12:43:57 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            4.006766915132    -0.400143207747     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13254  B =      0.00798  C =      0.00754 [cm^-1]
  Rotational constants: A =   3973.59236  B =    239.26520  C =    226.00997 [MHz]
  Nuclear repulsion =  324.659632002084777

  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 2.7745229274E-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:  -288.42542369776771   -2.88425e+02   2.63047e-01 
   @DF-RHF iter   1:  -431.18991819322423   -1.42764e+02   2.52143e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -419.31805628335331    1.18719e+01   2.17540e-01 DIIS
   @DF-RHF iter   3:  -508.08683577721018   -8.87688e+01   1.10651e-01 DIIS
   @DF-RHF iter   4:  -450.90052998109093    5.71863e+01   1.16063e-01 DIIS
   @DF-RHF iter   5:  -529.67272860588082   -7.87722e+01   5.28035e-02 DIIS
   @DF-RHF iter   6:  -540.01043201350205   -1.03377e+01   1.04342e-02 DIIS
   @DF-RHF iter   7:  -540.23052387802670   -2.20092e-01   3.45736e-03 DIIS
   @DF-RHF iter   8:  -540.24382047685629   -1.32966e-02   1.83014e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.25092426635217   -7.10379e-03   3.90499e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.25092896810133   -4.70175e-06   3.03551e-08 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.25092896810361   -2.27374e-12   1.84447e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.666753     2Ap   -15.646356     3Ap   -15.623236  
       4Ap   -11.455721     5Ap   -11.312625     6Ap    -7.591057  
       7Ap    -5.440617     8Ap    -5.439275     1App   -5.438544  
       9Ap    -2.134548    10Ap    -2.134137     2App   -2.133368  
       3App   -2.132125    11Ap    -2.132055    12Ap    -1.381810  
      13Ap    -1.241914    14Ap    -1.236998    15Ap    -0.994637  
      16Ap    -0.899060    17Ap    -0.838777    18Ap    -0.800949  
      19Ap    -0.751503    20Ap    -0.725393    21Ap    -0.712249  
       4App   -0.685487    22Ap    -0.652951     5App   -0.613546  
      23Ap    -0.588727     6App   -0.493061     7App   -0.440243  
      24Ap    -0.267541    25Ap    -0.258308     8App   -0.255211  

    Virtual:                                                              

      26Ap     0.107805    27Ap     0.141760     9App    0.146865  
      28Ap     0.178974    29Ap     0.206515    30Ap     0.232152  
      10App    0.233781    31Ap     0.246349    32Ap     0.278465  
      33Ap     0.353320    34Ap     0.370401    35Ap     0.452953  
      36Ap     0.467716    37Ap     0.503099    38Ap     0.570558  
      11App    0.603543    39Ap     0.618357    40Ap     0.651207  
      12App    0.665966    13App    0.681687    41Ap     0.682222  
      42Ap     0.687039    43Ap     0.693699    44Ap     0.710417  
      14App    0.727418    45Ap     0.730719    15App    0.738880  
      46Ap     0.742231    47Ap     0.765191    48Ap     0.824632  
      49Ap     0.843160    16App    0.851894    50Ap     0.865857  
      51Ap     0.891967    52Ap     0.901622    17App    0.947796  
      18App    0.978778    53Ap     0.979741    54Ap     0.989280  
      55Ap     1.031121    56Ap     1.067782    19App    1.089881  
      57Ap     1.096302    58Ap     1.198981    59Ap     1.255489  
      60Ap     1.321281    61Ap     1.345392    20App    1.367462  
      21App    1.415643    22App    1.441022    62Ap     1.449488  
      23App    1.519226    24App    1.550593    63Ap     1.558135  
      64Ap     1.575208    65Ap     1.665991    25App    1.747398  
      26App    1.817348    66Ap     1.878666    67Ap     1.931447  
      27App    1.984135    68Ap     2.026529    28App    2.026910  
      69Ap     2.069952    29App    2.077325    70Ap     2.095175  
      71Ap     2.120750    72Ap     2.146228    73Ap     2.151468  
      30App    2.209388    74Ap     2.238777    75Ap     2.290425  
      76Ap     2.315393    77Ap     2.423061    78Ap     2.487888  
      79Ap     2.559769    80Ap     2.564699    31App    2.567284  
      81Ap     2.639559    82Ap     2.724520    32App    2.740718  
      83Ap     2.778331    33App    2.793284    34App    2.819886  
      35App    2.925400    84Ap     2.943404    36App    3.067429  
      37App    3.118820    85Ap     3.211221    38App    3.253264  
      86Ap     3.283968    87Ap     3.323235    88Ap     3.326219  
      89Ap     3.404344    90Ap     3.482396    91Ap     3.527990  
      92Ap     3.593640    93Ap     3.961709    94Ap     4.017623  
      39App   19.278730    95Ap    19.331779    96Ap    19.429615  
      97Ap    56.611044  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.25092896810361

   => Energetics <=

    Nuclear Repulsion Energy =            324.6596320020847770
    One-Electron Energy =               -1493.5835592231931059
    Two-Electron Energy =                 628.6729982530048346
    Total Energy =                       -540.2509289681036080


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.006766915132    -0.400143207747     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13254  B =      0.00798  C =      0.00754 [cm^-1]
  Rotational constants: A =   3973.59236  B =    239.26520  C =    226.00997 [MHz]
  Nuclear repulsion =  324.659632002084777

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1450569356E-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:  -540.38982306247874   -5.40390e+02   1.34469e-02 
   @DF-RHF iter   1:  -540.53956989211713   -1.49747e-01   4.44162e-04 
   @DF-RHF iter   2:  -540.54109973439074   -1.52984e-03   8.83724e-05 DIIS
   @DF-RHF iter   3:  -540.54123089332961   -1.31159e-04   3.70617e-05 DIIS
   @DF-RHF iter   4:  -540.54125034646881   -1.94531e-05   1.04015e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.54125374972716   -3.40326e-06   7.01202e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.54125374972909   -1.93268e-12   1.24392e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.661963     2Ap   -15.643000     3Ap   -15.622890  
       4Ap   -11.450886     5Ap   -11.305131     6Ap    -7.607024  
       7Ap    -5.455564     8Ap    -5.455247     1App   -5.454956  
       9Ap    -2.149781    10Ap    -2.149591     2App   -2.149229  
       3App   -2.148882    11Ap    -2.148853    12Ap    -1.392334  
      13Ap    -1.253707    14Ap    -1.248769    15Ap    -1.002039  
      16Ap    -0.903318    17Ap    -0.836969    18Ap    -0.799116  
      19Ap    -0.762352    20Ap    -0.723508    21Ap    -0.712322  
       4App   -0.684237    22Ap    -0.650230     5App   -0.611902  
      23Ap    -0.588196     6App   -0.491127     7App   -0.439965  
      24Ap    -0.280469    25Ap    -0.271600     8App   -0.268340  

    Virtual:                                                              

      26Ap     0.025666    27Ap     0.054267    28Ap     0.073642  
       9App    0.084924    29Ap     0.087407    30Ap     0.091684  
      31Ap     0.099228    10App    0.118829    32Ap     0.122378  
      11App    0.123981    33Ap     0.137042    34Ap     0.164969  
      12App    0.171428    35Ap     0.172216    36Ap     0.183817  
      13App    0.189017    37Ap     0.192851    14App    0.203284  
      38Ap     0.215982    15App    0.220469    39Ap     0.230843  
      16App    0.241143    40Ap     0.243206    41Ap     0.255864  
      42Ap     0.259859    43Ap     0.268035    17App    0.272542  
      44Ap     0.276779    45Ap     0.286040    46Ap     0.297138  
      18App    0.298989    47Ap     0.310128    19App    0.316139  
      48Ap     0.317668    49Ap     0.332653    50Ap     0.337588  
      20App    0.339516    51Ap     0.354489    21App    0.359091  
      52Ap     0.365957    53Ap     0.370222    22App    0.376415  
      54Ap     0.383399    55Ap     0.392631    23App    0.400130  
      56Ap     0.409559    57Ap     0.417956    58Ap     0.419293  
      24App    0.440171    25App    0.445889    26App    0.448725  
      59Ap     0.448837    60Ap     0.452438    61Ap     0.459698  
      27App    0.467610    62Ap     0.474917    63Ap     0.494237  
      64Ap     0.502154    65Ap     0.509239    66Ap     0.516703  
      67Ap     0.526921    28App    0.531035    29App    0.541380  
      68Ap     0.543261    69Ap     0.551015    30App    0.563507  
      70Ap     0.569164    71Ap     0.575299    72Ap     0.579463  
      31App    0.587489    73Ap     0.597184    74Ap     0.607849  
      75Ap     0.611710    32App    0.616530    76Ap     0.620336  
      33App    0.646396    77Ap     0.673965    34App    0.678096  
      78Ap     0.687790    79Ap     0.698509    35App    0.700488  
      80Ap     0.705668    36App    0.718927    81Ap     0.739775  
      37App    0.750485    82Ap     0.754592    83Ap     0.774705  
      38App    0.795635    84Ap     0.822858    85Ap     0.828285  
      86Ap     0.856852    87Ap     0.866628    39App    0.872685  
      88Ap     0.896055    89Ap     0.900959    40App    0.910398  
      90Ap     0.913086    41App    0.927836    91Ap     0.938139  
      92Ap     0.948399    93Ap     0.978570    94Ap     0.985170  
      95Ap     1.028022    96Ap     1.030141    42App    1.056430  
      97Ap     1.086264    43App    1.090962    98Ap     1.108314  
      99Ap     1.121829   100Ap     1.124083    44App    1.135005  
     101Ap     1.147796   102Ap     1.167927    45App    1.183896  
     103Ap     1.185927    46App    1.194147   104Ap     1.210302  
      47App    1.218304   105Ap     1.219791   106Ap     1.241643  
      48App    1.250629   107Ap     1.251025    49App    1.251163  
     108Ap     1.251742    50App    1.267007    51App    1.291726  
     109Ap     1.294403   110Ap     1.312990    52App    1.320333  
     111Ap     1.324955   112Ap     1.335015    53App    1.358755  
     113Ap     1.359320    54App    1.397954   114Ap     1.429627  
     115Ap     1.438552    55App    1.467536   116Ap     1.479115  
     117Ap     1.494129   118Ap     1.511769    56App    1.520249  
     119Ap     1.528725    57App    1.571377   120Ap     1.572173  
     121Ap     1.598082   122Ap     1.609856   123Ap     1.649794  
      58App    1.651762   124Ap     1.672512   125Ap     1.682158  
      59App    1.693994   126Ap     1.712922   127Ap     1.748316  
     128Ap     1.755224    60App    1.773874   129Ap     1.781105  
     130Ap     1.820842    61App    1.825819    62App    1.862561  
     131Ap     1.867078    63App    1.897306   132Ap     1.925899  
      64App    1.939217   133Ap     1.960810    65App    2.001845  
     134Ap     2.009828    66App    2.034381   135Ap     2.046177  
     136Ap     2.075506   137Ap     2.087021    67App    2.126365  
     138Ap     2.134765   139Ap     2.141086   140Ap     2.152763  
     141Ap     2.171549   142Ap     2.235642   143Ap     2.293099  
      68App    2.334518   144Ap     2.414356   145Ap     2.475055  
     146Ap     2.530563   147Ap     2.552181   148Ap     2.616855  
      69App    2.685672   149Ap     2.716036    70App    2.751726  
     150Ap     2.811603    71App    2.844804   151Ap     2.889566  
     152Ap     2.938230   153Ap     2.978527    72App    3.019269  
     154Ap     3.023792   155Ap     3.083746   156Ap     3.102976  
      73App    3.125392    74App    3.141090   157Ap     3.165908  
     158Ap     3.184033   159Ap     3.198707    75App    3.209083  
     160Ap     3.224136    76App    3.282566    77App    3.293437  
     161Ap     3.324363    78App    3.333719   162Ap     3.359953  
     163Ap     3.398139    79App    3.419427   164Ap     3.420069  
     165Ap     3.428768    80App    3.438529    81App    3.446806  
     166Ap     3.466211    82App    3.469114   167Ap     3.486409  
      83App    3.492839   168Ap     3.503783   169Ap     3.558497  
     170Ap     3.579564    84App    3.608515    85App    3.612048  
     171Ap     3.613000    86App    3.620394   172Ap     3.629760  
      87App    3.639837   173Ap     3.642542    88App    3.659790  
     174Ap     3.672869   175Ap     3.700545   176Ap     3.718840  
      89App    3.736778   177Ap     3.747394   178Ap     3.763651  
      90App    3.769518    91App    3.803534   179Ap     3.818483  
     180Ap     3.841454   181Ap     3.881050    92App    3.910990  
     182Ap     3.929792    93App    3.967026   183Ap     4.011184  
     184Ap     4.029945    94App    4.034187   185Ap     4.075862  
      95App    4.084419   186Ap     4.101582    96App    4.156427  
     187Ap     4.171939    97App    4.183022   188Ap     4.232886  
     189Ap     4.252685    98App    4.281598   190Ap     4.287630  
      99App    4.314024   100App    4.336415   191Ap     4.355247  
     101App    4.370710   192Ap     4.376110   102App    4.380203  
     193Ap     4.407878   194Ap     4.418205   103App    4.427094  
     195Ap     4.454807   104App    4.486038   196Ap     4.495700  
     105App    4.539691   197Ap     4.566832   198Ap     4.581192  
     106App    4.599305   199Ap     4.628324   200Ap     4.649884  
     201Ap     4.685273   202Ap     4.722859   203Ap     4.734210  
     204Ap     4.760881   205Ap     4.795987   107App    4.810081  
     206Ap     4.880912   207Ap     4.959343   208Ap     5.029674  
     209Ap     5.059852   210Ap     5.076821   211Ap     5.093875  
     108App    5.109373   109App    5.112184   110App    5.156845  
     212Ap     5.164839   213Ap     5.184260   214Ap     5.209820  
     111App    5.209867   112App    5.217546   113App    5.288635  
     215Ap     5.301143   114App    5.344506   216Ap     5.384747  
     115App    5.418094   217Ap     5.418698   218Ap     5.494468  
     219Ap     5.527775   116App    5.535052   117App    5.548397  
     220Ap     5.603863   221Ap     5.648100   118App    5.661928  
     222Ap     5.700926   119App    5.708634   223Ap     5.712220  
     120App    5.760814   224Ap     5.776097   225Ap     5.823592  
     121App    5.880596   226Ap     5.931285   122App    5.932111  
     227Ap     5.968208   123App    5.987324   124App    6.010168  
     228Ap     6.033285   229Ap     6.085969   230Ap     6.154950  
     125App    6.160037   231Ap     6.191822   126App    6.231179  
     232Ap     6.254785   233Ap     6.298940   234Ap     6.309269  
     235Ap     6.467843   236Ap     6.599715   237Ap     6.752510  
     238Ap     6.881915   239Ap     6.973159   240Ap     7.125642  
     241Ap     7.207991   242Ap     7.302921   243Ap     7.322124  
     244Ap     7.479224   245Ap    24.575608   246Ap    24.878531  
     247Ap    34.159035   248Ap    34.257404   249Ap    34.702024  
     127App   35.364507   250Ap    35.410837   251Ap    35.632014  
     252Ap    43.929879   253Ap   118.893305  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.54125374972909

   => Energetics <=

    Nuclear Repulsion Energy =            324.6596320020847770
    One-Electron Energy =               -1493.7547760889428901
    Two-Electron Energy =                 628.5538903371289052
    Total Energy =                       -540.5412537497290941



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:   189.2923      Y:   -18.9040      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -195.1414      Y:    20.0059      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -5.8491      Y:     1.1019      Z:     0.0000     Total:     5.9520

  Dipole Moment: [D]
     X:   -14.8669      Y:     2.8007      Z:     0.0000     Total:    15.1284


*** tstop() called on g1 at Wed Mar 13 12:44:31 2019
Module time:
	user time   =     104.27 seconds =       1.74 minutes
	system time =       1.07 seconds =       0.02 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    1326.53 seconds =      22.11 minutes
	system time =      10.93 seconds =       0.18 minutes
	total time  =        456 seconds =       7.60 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:44:31 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5412537497290941 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4593600598793655 [Eh]
	 Opposite-Spin Energy      =      -1.1979169941282826 [Eh]
	 Correlation Energy        =      -1.6572770540076480 [Eh]
	 Total Energy              =    -542.1985308037367304 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1531200199597885 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4375003929539389 [Eh]
	 SCS Correlation Energy    =      -1.5906204129137274 [Eh]
	 SCS Total Energy          =    -542.1318741626428164 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:44:36 2019
Module time:
	user time   =      13.45 seconds =       0.22 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1339.98 seconds =      22.33 minutes
	system time =      11.35 seconds =       0.19 minutes
	total time  =        461 seconds =       7.68 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19853080373673)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.050020720844        0.000000000000        0.000000000000
        2     -542.198530803737      -93.191487860885      -93.191487860885

   => 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   -93.191488
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 12:44:36 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            4.106538954920    -0.393394868954     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13246  B =      0.00761  C =      0.00721 [cm^-1]
  Rotational constants: A =   3971.18906  B =    228.24627  C =    216.14585 [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 2.7766102961E-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:   -30.96670923865575   -3.09667e+01   2.57781e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -171.66243460211035   -1.40696e+02   2.77784e-01 
   @DF-RHF iter   2:  -290.07686450970510   -1.18414e+02   1.53143e-01 DIIS
   @DF-RHF iter   3:  -295.25926259154687   -5.18240e+00   3.15718e-02 DIIS
   @DF-RHF iter   4:  -296.68183139997524   -1.42257e+00   7.62134e-03 DIIS
   @DF-RHF iter   5:  -296.72462815420374   -4.27968e-02   1.37083e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72708594293272   -2.45779e-03   1.90079e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72708789152114   -1.94859e-06   2.99769e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72708789152671   -5.57066e-12   1.82568e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.438568     2Ap    -5.287083     3Ap    -5.286928  
       1App   -5.286794     4Ap    -1.980629     5Ap    -1.980610  
       2App   -1.980480     3App   -1.980313     6Ap    -1.980289  
       7Ap    -0.585005     4App   -0.106514     8Ap    -0.106138  
       9Ap    -0.105476  

    Virtual:                                                              

      10Ap     0.193987    11Ap     0.239738    12Ap     0.284929  
      13Ap     0.337207     5App    0.338833    14Ap     0.358878  
      15Ap     0.414281    16Ap     0.435305    17Ap     0.475403  
       6App    0.505436    18Ap     0.523984    19Ap     0.584435  
      20Ap     0.632439     7App    0.641985    21Ap     0.651721  
      22Ap     0.698118     8App    0.717802    23Ap     0.727240  
      24Ap     0.777194    25Ap     0.801972     9App    0.809443  
      10App    0.825067    26Ap     0.833761    27Ap     0.851768  
      28Ap     0.884262    11App    0.885971    12App    0.888704  
      29Ap     0.892121    30Ap     0.909359    31Ap     0.930816  
      13App    0.986667    32Ap     1.036680    33Ap     1.060910  
      34Ap     1.120326    35Ap     1.191048    36Ap     1.224848  
      37Ap     1.268564    38Ap     1.363718    39Ap     1.418041  
      14App    1.634559    40Ap     1.698818    41Ap     1.771621  
      42Ap     1.800739    43Ap     1.845405    44Ap     1.879573  
      45Ap     1.927713    46Ap     1.995601    15App    2.062165  
      47Ap     2.078853    16App    2.127867    17App    2.167617  
      48Ap     2.171884    49Ap     2.234892    18App    2.265443  
      50Ap     2.288355    19App    2.299113    51Ap     2.337983  
      20App    2.375976    21App    2.385897    52Ap     2.393086  
      53Ap     2.433582    54Ap     2.460702    22App    2.503949  
      55Ap     2.506046    56Ap     2.563416    23App    2.575148  
      57Ap     2.707729    58Ap     2.749569    59Ap     2.770652  
      24App    2.798929    60Ap     2.821916    25App    2.960165  
      61Ap     2.965343    26App    2.971050    62Ap     3.045367  
      63Ap     3.090535    64Ap     3.162360    27App    3.244740  
      65Ap     3.250346    66Ap     3.271909    67Ap     3.329780  
      68Ap     3.386288    69Ap     3.498294    70Ap     3.548503  
      28App    3.571896    71Ap     3.619903    72Ap     3.736261  
      73Ap     4.008248    29App    4.013901    30App    4.042701  
      31App    4.117423    32App    4.161331    33App    4.172133  
      34App    4.216223    35App    4.354953    74Ap     4.358132  
      75Ap     4.404334    36App    4.458847    76Ap     4.471346  
      37App    4.496589    77Ap     4.555781    78Ap     4.730369  
      79Ap     4.865470    80Ap     4.989941    81Ap     5.093571  
      82Ap     5.149698    38App    5.286991    83Ap     5.323725  
      84Ap     5.516021    85Ap     5.961362    86Ap     6.271358  
      87Ap     6.312915    88Ap     6.396873    89Ap     6.455094  
      39App   19.429130    90Ap    19.473274    91Ap    19.556924  
      92Ap    19.582612    93Ap    19.792821    94Ap    26.816482  
      95Ap    26.928041    96Ap    27.013534    97Ap    56.755157  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72708789152671

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2445200232833713
    Two-Electron Energy =                 228.5174321317566353
    Total Energy =                       -296.7270878915267076


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.106538954920    -0.393394868954     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13246  B =      0.00761  C =      0.00721 [cm^-1]
  Rotational constants: A =   3971.18906  B =    228.24627  C =    216.14585 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1498821773E-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:  -296.73157685423001   -2.96732e+02   1.14018e-03 
   @DF-RHF iter   1:  -296.74243673850071   -1.08599e-02   1.55312e-04 
   @DF-RHF iter   2:  -296.74343239503236   -9.95657e-04   4.91234e-05 DIIS
   @DF-RHF iter   3:  -296.74356875925258   -1.36364e-04   1.41097e-05 DIIS
   @DF-RHF iter   4:  -296.74357344235978   -4.68311e-06   4.51963e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74357420808371   -7.65724e-07   3.52582e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357420808406   -3.41061e-13   3.22243e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464594     2Ap    -5.312779     1App   -5.312778  
       3Ap    -5.312776     2App   -2.006678     4Ap    -2.006678  
       5Ap    -2.006678     6Ap    -2.006671     3App   -2.006670  
       7Ap    -0.607666     4App   -0.126067     8Ap    -0.126039  
       9Ap    -0.126023  

    Virtual:                                                              

      10Ap     0.133508    11Ap     0.162250    12Ap     0.176123  
       5App    0.182039    13Ap     0.185739    14Ap     0.191356  
      15Ap     0.221580     6App    0.227661    16Ap     0.243717  
      17Ap     0.256823    18Ap     0.264214     7App    0.271161  
      19Ap     0.295336    20Ap     0.310705     8App    0.313315  
      21Ap     0.323117    22Ap     0.328967     9App    0.333842  
      23Ap     0.336510    10App    0.345785    24Ap     0.358347  
      11App    0.376460    25Ap     0.378404    26Ap     0.381818  
      12App    0.384691    27Ap     0.390170    28Ap     0.397427  
      29Ap     0.405491    30Ap     0.425751    13App    0.431066  
      31Ap     0.435838    14App    0.438658    32Ap     0.441958  
      33Ap     0.457960    15App    0.465194    34Ap     0.473685  
      35Ap     0.487375    16App    0.493841    36Ap     0.502022  
      37Ap     0.512013    17App    0.515977    38Ap     0.527557  
      18App    0.545393    39Ap     0.553619    40Ap     0.556732  
      19App    0.561929    41Ap     0.572751    42Ap     0.577441  
      20App    0.585173    21App    0.586857    43Ap     0.599181  
      44Ap     0.611503    45Ap     0.621256    22App    0.629413  
      46Ap     0.635746    47Ap     0.638498    48Ap     0.652676  
      49Ap     0.664354    50Ap     0.674058    23App    0.687147  
      51Ap     0.688254    24App    0.705838    52Ap     0.706926  
      25App    0.718297    53Ap     0.725340    54Ap     0.738326  
      26App    0.739358    55Ap     0.747509    27App    0.756651  
      28App    0.760886    56Ap     0.774284    29App    0.787227  
      57Ap     0.795721    58Ap     0.801284    30App    0.821157  
      59Ap     0.822229    60Ap     0.826424    61Ap     0.843729  
      31App    0.844844    62Ap     0.857097    63Ap     0.874808  
      64Ap     0.879637    65Ap     0.888933    66Ap     0.900378  
      32App    0.922500    67Ap     0.928527    33App    0.930304  
      68Ap     0.969864    69Ap     0.977142    70Ap     1.011577  
      34App    1.017588    71Ap     1.040169    35App    1.040537  
      72Ap     1.060956    73Ap     1.075392    74Ap     1.101089  
      75Ap     1.137600    76Ap     1.144900    36App    1.163566  
      77Ap     1.191539    78Ap     1.234325    79Ap     1.292163  
      80Ap     1.321884    81Ap     1.343087    37App    1.348868  
      82Ap     1.382996    38App    1.388565    83Ap     1.394530  
      39App    1.399247    84Ap     1.402777    85Ap     1.412719  
      40App    1.418552    41App    1.427843    86Ap     1.432603  
      42App    1.438886    87Ap     1.466536    88Ap     1.492308  
      43App    1.500511    89Ap     1.500703    44App    1.512456  
      90Ap     1.519582    45App    1.527715    91Ap     1.536073  
      92Ap     1.546532    93Ap     1.558656    46App    1.560802  
      94Ap     1.579569    95Ap     1.605070    47App    1.621919  
      96Ap     1.624497    97Ap     1.644291    48App    1.656259  
      98Ap     1.676317    49App    1.686282    99Ap     1.690646  
     100Ap     1.696716    50App    1.715097   101Ap     1.717109  
      51App    1.721238   102Ap     1.737060   103Ap     1.745513  
      52App    1.764788   104Ap     1.776915   105Ap     1.779668  
     106Ap     1.802704    53App    1.833467   107Ap     1.839245  
      54App    1.843219   108Ap     1.860456   109Ap     1.875189  
     110Ap     1.904488    55App    1.922764   111Ap     1.932445  
     112Ap     1.945821   113Ap     1.959884   114Ap     1.972466  
      56App    1.973660    57App    2.035453   115Ap     2.041103  
      58App    2.052538   116Ap     2.055476   117Ap     2.076955  
      59App    2.103697   118Ap     2.134344   119Ap     2.147534  
     120Ap     2.181593    60App    2.191079   121Ap     2.212466  
     122Ap     2.248096   123Ap     2.266903    61App    2.269434  
      62App    2.293143   124Ap     2.364738   125Ap     2.436192  
      63App    2.494249   126Ap     2.496304    64App    2.511069  
     127Ap     2.528973   128Ap     2.534943   129Ap     2.590460  
     130Ap     2.620762   131Ap     2.684721    65App    2.717982  
     132Ap     2.737712    66App    2.808881   133Ap     2.826091  
     134Ap     2.935712   135Ap     3.014003   136Ap     3.033877  
     137Ap     3.181263   138Ap     3.211855   139Ap     3.245240  
     140Ap     3.376889   141Ap     3.382603   142Ap     3.581367  
     143Ap     3.635604    67App    3.748906    68App    3.752182  
     144Ap     3.752764    69App    3.755533   145Ap     3.769191  
      70App    3.787291   146Ap     3.814154   147Ap     3.817276  
      71App    3.825593    72App    3.866194    73App    3.931678  
     148Ap     3.952104    74App    3.952949    75App    3.977924  
      76App    3.991835   149Ap     4.019614   150Ap     4.049776  
     151Ap     4.057091    77App    4.065127   152Ap     4.141062  
      78App    4.143150    79App    4.149617   153Ap     4.173574  
     154Ap     4.196642   155Ap     4.260984   156Ap     4.271165  
      80App    4.299871   157Ap     4.331965    81App    4.355009  
     158Ap     4.365871   159Ap     4.389197   160Ap     4.430750  
      82App    4.451478   161Ap     4.485982    83App    4.489012  
      84App    4.513796   162Ap     4.536404   163Ap     4.568664  
      85App    4.604611   164Ap     4.629730   165Ap     4.684242  
      86App    4.706160   166Ap     4.714716   167Ap     4.715212  
      87App    4.716216    88App    4.739735    89App    4.755169  
     168Ap     4.770579   169Ap     4.790636    90App    4.797238  
      91App    4.820193   170Ap     4.835615   171Ap     4.840957  
     172Ap     4.867139    92App    4.887387   173Ap     4.893923  
      93App    4.901371   174Ap     4.912409    94App    4.934095  
      95App    4.954194   175Ap     4.956183    96App    4.974941  
     176Ap     4.987493    97App    4.988712   177Ap     5.008283  
      98App    5.015186   178Ap     5.024703    99App    5.028407  
     179Ap     5.068689   180Ap     5.078761   181Ap     5.124709  
     100App    5.137395   182Ap     5.149190   101App    5.152345  
     183Ap     5.163367   184Ap     5.221103   185Ap     5.234157  
     102App    5.244297   186Ap     5.278810   187Ap     5.303513  
     188Ap     5.324615   103App    5.372004   189Ap     5.388233  
     190Ap     5.433638   191Ap     5.458440   192Ap     5.534898  
     193Ap     5.556920   104App    5.562384   194Ap     5.564301  
     195Ap     5.611857   196Ap     5.616473   197Ap     5.677953  
     198Ap     5.754695   199Ap     5.862293   200Ap     5.910978  
     201Ap     5.933070   202Ap     5.990850   203Ap     6.035817  
     105App    6.048270   204Ap     6.127563   106App    6.159733  
     205Ap     6.276761   107App    6.294669   206Ap     6.301098  
     108App    6.384194   109App    6.431880   207Ap     6.440233  
     110App    6.520427   208Ap     6.533916   111App    6.537498  
     112App    6.591643   209Ap     6.615879   113App    6.668167  
     210Ap     6.695921   114App    6.828303   211Ap     6.832957  
     115App    6.857464   212Ap     6.872226   213Ap     7.013112  
     214Ap     7.052158   116App    7.137267   215Ap     7.208527  
     216Ap     7.216453   117App    7.263662   118App    7.359410  
     217Ap     7.366032   119App    7.422314   120App    7.458360  
     121App    7.479086   122App    7.490141   218Ap     7.534734  
     123App    7.587550   124App    7.627806   219Ap     7.672747  
     220Ap     7.732110   125App    7.834355   221Ap     7.899371  
     126App    7.964886   222Ap     8.024845   223Ap     8.045184  
     224Ap     8.130746   225Ap     8.169950   226Ap     8.247146  
     227Ap     8.413238   228Ap     8.466796   229Ap     8.746386  
     230Ap     8.776909   231Ap     8.905838   232Ap     8.919546  
     233Ap     9.053329   234Ap     9.483943   235Ap     9.532386  
     236Ap     9.578171   237Ap     9.678611   238Ap     9.876139  
     239Ap     9.942048   240Ap    11.556783   241Ap    11.739870  
     242Ap    15.005246   243Ap    15.077305   244Ap    15.431128  
     127App   35.504687   245Ap    35.545770   246Ap    35.751447  
     247Ap    44.048012   248Ap    67.457644   249Ap    67.640600  
     250Ap    94.755470   251Ap    94.873539   252Ap    95.334243  
     253Ap   119.029194  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357420808406

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6429586738694297
    Two-Electron Energy =                 227.8993844657853742
    Total Energy =                       -296.7435742080840555



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:   194.0058      Y:   -18.5852      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -201.7672      Y:    19.3285      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.7613      Y:     0.7433      Z:     0.0000     Total:     7.7969

  Dipole Moment: [D]
     X:   -19.7274      Y:     1.8893      Z:     0.0000     Total:    19.8176


*** tstop() called on g1 at Wed Mar 13 12:45:03 2019
Module time:
	user time   =      83.72 seconds =       1.40 minutes
	system time =       0.28 seconds =       0.00 minutes
	total time  =         27 seconds =       0.45 minutes
Total time:
	user time   =    1424.11 seconds =      23.74 minutes
	system time =      11.64 seconds =       0.19 minutes
	total time  =        488 seconds =       8.13 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:45:03 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7435742080840555 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2126211305263468 [Eh]
	 Opposite-Spin Energy      =      -0.3831937380168397 [Eh]
	 Correlation Energy        =      -0.5958148685431865 [Eh]
	 Total Energy              =    -297.3393890766272420 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708737101754489 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4598324856202076 [Eh]
	 SCS Correlation Energy    =      -0.5307061957956566 [Eh]
	 SCS Total Energy          =    -297.2742804038796862 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:45:07 2019
Module time:
	user time   =       9.58 seconds =       0.16 minutes
	system time =       0.25 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1433.69 seconds =      23.89 minutes
	system time =      11.89 seconds =       0.20 minutes
	total time  =        492 seconds =       8.20 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33938907662724)

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


*** tstart() called on g1
*** at Wed Mar 13 12:45:07 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)           4.106538954920    -0.393394868954     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13246  B =      0.00761  C =      0.00721 [cm^-1]
  Rotational constants: A =   3971.18906  B =    228.24627  C =    216.14585 [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 2.7766102961E-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:  -241.08992364089005   -2.41090e+02   8.27845e-02 
   @DF-RHF iter   1:  -243.22980667229453   -2.13988e+00   1.04193e-02 
   @DF-RHF iter   2:  -243.36127736755014   -1.31471e-01   4.30568e-03 DIIS
   @DF-RHF iter   3:  -243.38519702488225   -2.39197e-02   1.01887e-03 DIIS
   @DF-RHF iter   4:  -243.38746641716665   -2.26939e-03   2.52276e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38764304334833   -1.76626e-04   8.44573e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38764304519259   -1.84426e-09   4.50787e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793874     2Ap   -15.792339     3Ap   -15.792014  
       4Ap   -11.601130     5Ap   -11.447543     6Ap    -1.525469  
       7Ap    -1.389850     8Ap    -1.375740     9Ap    -1.136079  
      10Ap    -1.037896    11Ap    -0.979986    12Ap    -0.940662  
      13Ap    -0.865194    14Ap    -0.861609     1App   -0.827952  
      15Ap    -0.801280     2App   -0.746805    16Ap    -0.727897  
       3App   -0.623860     4App   -0.594400  

    Virtual:                                                              

      17Ap    -0.028825     5App    0.006471    18Ap     0.008591  
      19Ap     0.023004    20Ap     0.045766    21Ap     0.075008  
      22Ap     0.098796    23Ap     0.111321     6App    0.116272  
      24Ap     0.122770     7App    0.130945    25Ap     0.171181  
      26Ap     0.181970    27Ap     0.223870    28Ap     0.296211  
      29Ap     0.319262    30Ap     0.337107    31Ap     0.374819  
       8App    0.470692    32Ap     0.494928    33Ap     0.521375  
       9App    0.533866    34Ap     0.544295    35Ap     0.568822  
      36Ap     0.576076    37Ap     0.697092    38Ap     0.713908  
      10App    0.723508    39Ap     0.725323    40Ap     0.742204  
      41Ap     0.774054    11App    0.817477    42Ap     0.827336  
      12App    0.838455    43Ap     0.852663    44Ap     0.888336  
      45Ap     0.890583    13App    0.907989    46Ap     0.938550  
      47Ap     0.943117    14App    0.943887    48Ap     0.952231  
      15App    0.953382    49Ap     0.982403    16App    1.051191  
      50Ap     1.067983    51Ap     1.090226    52Ap     1.102017  
      53Ap     1.137037    54Ap     1.195535    17App    1.225117  
      55Ap     1.266051    18App    1.288854    19App    1.300244  
      56Ap     1.304114    20App    1.378221    21App    1.400226  
      57Ap     1.414113    58Ap     1.439736    59Ap     1.523383  
      22App    1.618346    23App    1.667431    60Ap     1.746845  
      61Ap     1.793445    24App    1.849746    62Ap     1.888558  
      25App    1.891392    63Ap     1.937564    26App    1.939977  
      64Ap     1.952707    65Ap     1.977600    66Ap     2.003008  
      67Ap     2.013581    27App    2.066420    68Ap     2.101076  
      69Ap     2.131465    70Ap     2.169486    71Ap     2.275382  
      72Ap     2.335412    73Ap     2.418344    28App    2.424235  
      74Ap     2.434235    75Ap     2.502191    76Ap     2.579733  
      29App    2.595988    77Ap     2.638567    30App    2.653231  
      31App    2.686300    32App    2.778971    78Ap     2.806407  
      33App    2.927608    34App    2.973381    79Ap     3.071036  
      35App    3.115646    80Ap     3.139018    81Ap     3.178465  
      82Ap     3.182630    83Ap     3.262335    84Ap     3.343175  
      85Ap     3.391040    86Ap     3.440988    87Ap     3.811121  
      88Ap     3.877245    36App    7.693108    89Ap     7.713163  
      90Ap     7.751301    91Ap     9.188946    37App   10.122527  
      38App   10.122954    92Ap    10.123594    93Ap    10.141933  
      94Ap    10.289445    39App   53.912751    95Ap    53.999770  
      96Ap    54.183721    97Ap   128.477445  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38764304519259

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9381929260329116
    Two-Electron Energy =                 266.1075179965129678
    Total Energy =                       -243.3876430451925899


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           4.106538954920    -0.393394868954     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13246  B =      0.00761  C =      0.00721 [cm^-1]
  Rotational constants: A =   3971.18906  B =    228.24627  C =    216.14585 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1498821773E-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:  -243.52182351909119   -2.43522e+02   1.33857e-02 
   @DF-RHF iter   1:  -243.66291302054225   -1.41090e-01   4.22830e-04 
   @DF-RHF iter   2:  -243.66384094702005   -9.27926e-04   7.47654e-05 DIIS
   @DF-RHF iter   3:  -243.66390376286083   -6.28158e-05   2.75988e-05 DIIS
   @DF-RHF iter   4:  -243.66391315562566   -9.39276e-06   7.03734e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391415522344   -9.99598e-07   1.50968e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391415522349   -5.68434e-14   1.18056e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789497     2Ap   -15.789426     3Ap   -15.787248  
       4Ap   -11.595727     5Ap   -11.440122     6Ap    -1.535198  
       7Ap    -1.400458     8Ap    -1.387143     9Ap    -1.142966  
      10Ap    -1.041991    11Ap    -0.976958    12Ap    -0.938342  
      13Ap    -0.861694    14Ap    -0.858973     1App   -0.826232  
      15Ap    -0.797583     2App   -0.745545    16Ap    -0.727178  
       3App   -0.622277     4App   -0.592852  

    Virtual:                                                              

      17Ap    -0.084171    18Ap    -0.058911    19Ap    -0.057183  
       5App   -0.049838    20Ap    -0.033385    21Ap    -0.030424  
      22Ap    -0.011368     6App   -0.010832    23Ap    -0.008270  
      24Ap     0.016371     7App    0.020234    25Ap     0.040094  
      26Ap     0.045334    27Ap     0.051574     8App    0.051964  
      28Ap     0.060562     9App    0.061968    10App    0.064632  
      29Ap     0.075896    30Ap     0.091964    31Ap     0.098076  
      11App    0.100784    12App    0.113146    32Ap     0.118373  
      13App    0.127201    33Ap     0.127836    34Ap     0.135330  
      35Ap     0.136378    14App    0.151281    36Ap     0.152446  
      37Ap     0.158370    38Ap     0.167604    15App    0.180602  
      39Ap     0.183159    16App    0.188807    40Ap     0.198095  
      41Ap     0.202799    42Ap     0.214536    17App    0.222463  
      43Ap     0.225753    18App    0.234647    44Ap     0.235235  
      45Ap     0.244713    46Ap     0.257145    19App    0.257202  
      47Ap     0.263576    48Ap     0.278836    49Ap     0.283809  
      20App    0.289038    50Ap     0.302738    51Ap     0.314697  
      52Ap     0.320506    21App    0.326460    53Ap     0.330616  
      22App    0.331341    23App    0.339082    54Ap     0.342381  
      55Ap     0.361230    56Ap     0.366444    57Ap     0.384996  
      58Ap     0.394343    59Ap     0.405925    24App    0.412937  
      60Ap     0.417682    25App    0.420595    61Ap     0.424394  
      62Ap     0.436639    26App    0.445340    63Ap     0.452457  
      64Ap     0.459451    65Ap     0.479232    27App    0.483296  
      66Ap     0.493217    67Ap     0.508739    68Ap     0.524095  
      28App    0.533463    69Ap     0.543794    29App    0.552730  
      70Ap     0.562864    30App    0.564151    71Ap     0.568144  
      31App    0.576840    32App    0.585083    72Ap     0.588225  
      33App    0.617336    73Ap     0.622555    74Ap     0.638337  
      34App    0.645500    75Ap     0.648443    35App    0.666019  
      76Ap     0.675907    77Ap     0.685108    78Ap     0.706439  
      79Ap     0.728376    36App    0.742685    80Ap     0.745446  
      81Ap     0.760809    82Ap     0.769622    37App    0.783175  
      83Ap     0.784404    38App    0.788912    84Ap     0.790001  
      85Ap     0.817217    86Ap     0.827553    87Ap     0.857012  
      88Ap     0.868706    89Ap     0.895623    90Ap     0.902035  
      39App    0.927869    91Ap     0.961003    40App    0.961874  
      92Ap     0.983223    93Ap     0.994132    41App    1.002678  
      94Ap     1.005908    95Ap     1.027582    96Ap     1.042158  
      97Ap     1.057566    42App    1.058953    43App    1.067314  
      98Ap     1.086695    44App    1.090181    99Ap     1.129134  
      45App    1.133789   100Ap     1.155356    46App    1.178573  
     101Ap     1.179872    47App    1.205118   102Ap     1.211722  
     103Ap     1.247319    48App    1.254826   104Ap     1.296120  
      49App    1.302694   105Ap     1.306072   106Ap     1.323594  
     107Ap     1.347328   108Ap     1.374936   109Ap     1.378756  
      50App    1.381168   110Ap     1.429321   111Ap     1.458814  
     112Ap     1.474406   113Ap     1.502600    51App    1.505981  
     114Ap     1.541319    52App    1.555515   115Ap     1.570373  
     116Ap     1.606432   117Ap     1.619552    53App    1.641415  
     118Ap     1.648982   119Ap     1.671352    54App    1.677049  
      55App    1.723927   120Ap     1.739277    56App    1.825872  
      57App    1.838980   121Ap     1.840570   122Ap     1.849493  
      58App    1.851441    59App    1.856868   123Ap     1.874639  
      60App    1.885266   124Ap     1.899097   125Ap     1.915042  
      61App    1.934117   126Ap     1.941461   127Ap     1.955037  
     128Ap     1.972206    62App    1.985497   129Ap     2.002049  
     130Ap     2.028739   131Ap     2.030742   132Ap     2.055726  
     133Ap     2.106012    63App    2.165314    64App    2.175151  
     134Ap     2.201000   135Ap     2.209964    65App    2.246903  
     136Ap     2.271270   137Ap     2.282712   138Ap     2.354689  
     139Ap     2.389936   140Ap     2.407141   141Ap     2.430965  
     142Ap     2.502767    66App    2.551641   143Ap     2.572836  
      67App    2.617377   144Ap     2.681332    68App    2.693475  
     145Ap     2.763246   146Ap     2.806939   147Ap     2.844199  
      69App    2.886255   148Ap     2.887225   149Ap     2.940990  
     150Ap     2.963488    70App    2.992731    71App    3.004014  
     151Ap     3.032875   152Ap     3.051556   153Ap     3.055377  
      72App    3.067680   154Ap     3.078659    73App    3.148283  
      74App    3.160069    75App    3.186515   155Ap     3.194035  
     156Ap     3.223066   157Ap     3.272926   158Ap     3.283843  
      76App    3.284939   159Ap     3.294867    77App    3.299295  
      78App    3.306219    79App    3.333150   160Ap     3.353013  
      80App    3.353323   161Ap     3.356071   162Ap     3.373378  
     163Ap     3.421240   164Ap     3.451080    81App    3.487132  
     165Ap     3.493026    82App    3.522610   166Ap     3.559526  
     167Ap     3.580323   168Ap     3.592994    83App    3.596054  
      84App    3.630074    85App    3.661510   169Ap     3.668312  
     170Ap     3.679200   171Ap     3.698310    86App    3.741685  
     172Ap     3.765799   173Ap     3.817754    87App    3.824758  
     174Ap     3.878573    88App    3.903321    89App    3.934711  
     175Ap     3.939365   176Ap     3.948110    90App    4.019993  
     177Ap     4.034820    91App    4.044850   178Ap     4.070038  
     179Ap     4.099617    92App    4.128075   180Ap     4.147462  
      93App    4.180294    94App    4.206815   181Ap     4.210428  
      95App    4.220144   182Ap     4.237164    96App    4.239710  
     183Ap     4.256491   184Ap     4.275464    97App    4.288363  
     185Ap     4.310593   186Ap     4.348372    98App    4.351619  
     187Ap     4.365477    99App    4.390600   188Ap     4.432381  
     189Ap     4.446346   100App    4.460034   190Ap     4.482716  
     191Ap     4.513756   192Ap     4.538838   193Ap     4.581119  
     194Ap     4.590839   195Ap     4.613622   196Ap     4.640640  
     101App    4.672334   197Ap     4.732140   198Ap     4.823242  
     199Ap     4.883961   200Ap     4.925624   201Ap     4.943663  
     202Ap     4.952365   102App    4.968158   103App    4.981005  
     104App    5.021736   203Ap     5.028711   204Ap     5.056087  
     105App    5.058607   106App    5.075078   205Ap     5.134130  
     107App    5.147948   108App    5.202733   206Ap     5.245738  
     109App    5.273660   207Ap     5.284163   208Ap     5.346493  
     209Ap     5.389555   110App    5.393771   111App    5.408498  
     210Ap     5.461542   211Ap     5.504761   112App    5.515934  
     212Ap     5.560693   113App    5.574092   213Ap     5.575765  
     114App    5.613218   214Ap     5.638195   215Ap     5.679078  
     115App    5.744276   216Ap     5.791357   116App    5.795703  
     217Ap     5.824108   117App    5.853829   118App    5.867400  
     218Ap     5.899460   219Ap     5.942490   220Ap     6.000396  
     119App    6.012966   221Ap     6.047701   120App    6.085659  
     222Ap     6.110265   223Ap     6.151090   224Ap     6.173458  
     225Ap     6.322418   226Ap     6.444263   227Ap     6.606892  
     228Ap     6.741864   229Ap     6.829225   230Ap     6.984277  
     231Ap     7.067914   232Ap     7.157645   233Ap     7.168608  
     234Ap     7.329951   121App   10.006911   235Ap    10.047364  
     122App   10.056983   123App   10.059297   236Ap    10.060095  
     237Ap    10.075606   124App   10.081817   238Ap    10.111387  
     239Ap    10.136088   240Ap    10.393670   125App   12.538140  
     241Ap    12.561046   126App   12.578575   242Ap    12.645975  
     243Ap    12.658825   244Ap    17.185812   245Ap    24.430772  
     246Ap    24.742289   247Ap    34.024311   248Ap    34.102315  
     249Ap    34.552740   127App   83.996045   250Ap    84.044280  
     251Ap    84.279372   252Ap    88.436397   253Ap   289.133940  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391415522349

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4990801979196249
    Two-Electron Energy =                 266.3921341583687763
    Total Energy =                       -243.6639141552234946



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:     0.0100      Y:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0100      Y:     0.5629      Z:     0.0000     Total:     0.5630

  Dipole Moment: [D]
     X:     0.0254      Y:     1.4307      Z:     0.0000     Total:     1.4309


*** tstop() called on g1 at Wed Mar 13 12:45:36 2019
Module time:
	user time   =      93.86 seconds =       1.56 minutes
	system time =       0.29 seconds =       0.00 minutes
	total time  =         29 seconds =       0.48 minutes
Total time:
	user time   =    1527.56 seconds =      25.46 minutes
	system time =      12.18 seconds =       0.20 minutes
	total time  =        521 seconds =       8.68 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:45:36 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639141552234946 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393171864662508 [Eh]
	 Opposite-Spin Energy      =      -0.8068795942865461 [Eh]
	 Correlation Energy        =      -1.0461967807527968 [Eh]
	 Total Energy              =    -244.7101109359763029 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797723954887503 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682555131438553 [Eh]
	 SCS Correlation Energy    =      -1.0480279086326054 [Eh]
	 SCS Total Energy          =    -244.7119420638560996 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:45:41 2019
Module time:
	user time   =      10.58 seconds =       0.18 minutes
	system time =       0.33 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1538.14 seconds =      25.64 minutes
	system time =      12.51 seconds =       0.21 minutes
	total time  =        526 seconds =       8.77 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71011093597630)

   ==> 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 12:45:41 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            4.106538954920    -0.393394868954     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13246  B =      0.00761  C =      0.00721 [cm^-1]
  Rotational constants: A =   3971.18906  B =    228.24627  C =    216.14585 [MHz]
  Nuclear repulsion =  321.602745376597511

  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 2.7766102961E-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:  -288.42498964628277   -2.88425e+02   2.63902e-01 
   @DF-RHF iter   1:  -430.83740471951387   -1.42412e+02   2.52110e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -419.61363915603710    1.12238e+01   2.14810e-01 DIIS
   @DF-RHF iter   3:  -507.99916089407043   -8.83855e+01   1.10423e-01 DIIS
   @DF-RHF iter   4:  -449.36641790189907    5.86327e+01   1.15532e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   5:  -524.35425468805556   -7.49878e+01   5.03236e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   6:  -536.74534877749670   -1.23911e+01   3.02158e-02 DIIS
   @DF-RHF iter   7:  -540.00660616944572   -3.26126e+00   1.24006e-02 DIIS
   @DF-RHF iter   8:  -540.21381581750973   -2.07210e-01   3.98543e-03 DIIS
   @DF-RHF iter   9:  -540.24394066515390   -3.01248e-02   1.69447e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.25155193178284   -7.61127e-03   3.58799e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.25155743290634   -5.50112e-06   5.72429e-08 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.25155743292237   -1.60298e-11   3.09011e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.669587     2Ap   -15.649447     3Ap   -15.628756  
       4Ap   -11.459263     5Ap   -11.315524     6Ap    -7.588216  
       7Ap    -5.437743     8Ap    -5.436398     1App   -5.435719  
       9Ap    -2.131604    10Ap    -2.131217     2App   -2.130503  
       3App   -2.129219    11Ap    -2.129157    12Ap    -1.385114  
      13Ap    -1.245199    14Ap    -1.240204    15Ap    -0.997828  
      16Ap    -0.901628    17Ap    -0.841336    18Ap    -0.803928  
      19Ap    -0.747028    20Ap    -0.728176    21Ap    -0.715636  
       4App   -0.688755    22Ap    -0.656537     5App   -0.616359  
      23Ap    -0.591617     6App   -0.495766     7App   -0.444133  
      24Ap    -0.264018    25Ap    -0.254668     8App   -0.251950  

    Virtual:                                                              

      26Ap     0.105752    27Ap     0.139694     9App    0.143731  
      28Ap     0.177073    29Ap     0.204059    30Ap     0.228518  
      10App    0.231514    31Ap     0.243524    32Ap     0.273768  
      33Ap     0.350272    34Ap     0.363351    35Ap     0.450497  
      36Ap     0.464384    37Ap     0.500877    38Ap     0.571616  
      11App    0.601442    39Ap     0.619346    40Ap     0.651288  
      12App    0.665074    41Ap     0.681126    13App    0.682144  
      42Ap     0.687094    43Ap     0.695871    44Ap     0.706895  
      45Ap     0.727760    14App    0.733035    15App    0.742166  
      46Ap     0.743821    47Ap     0.757781    48Ap     0.821838  
      49Ap     0.839804    16App    0.849097    50Ap     0.865578  
      51Ap     0.888909    52Ap     0.898568    17App    0.944901  
      53Ap     0.962533    18App    0.975869    54Ap     0.979356  
      55Ap     1.027063    56Ap     1.062284    19App    1.084028  
      57Ap     1.091048    58Ap     1.199556    59Ap     1.251668  
      60Ap     1.316348    61Ap     1.341556    20App    1.363380  
      21App    1.413067    22App    1.438099    62Ap     1.445687  
      23App    1.516148    24App    1.546432    63Ap     1.553725  
      64Ap     1.571744    65Ap     1.662957    25App    1.744828  
      26App    1.813856    66Ap     1.875644    67Ap     1.927752  
      27App    1.981337    68Ap     2.022604    28App    2.024031  
      69Ap     2.065478    29App    2.074447    70Ap     2.091770  
      71Ap     2.117365    72Ap     2.143055    73Ap     2.147670  
      30App    2.206198    74Ap     2.235635    75Ap     2.281954  
      76Ap     2.308668    77Ap     2.417187    78Ap     2.481303  
      79Ap     2.557027    80Ap     2.561206    31App    2.563983  
      81Ap     2.636660    82Ap     2.721665    32App    2.737350  
      83Ap     2.775154    33App    2.789991    34App    2.817017  
      35App    2.921786    84Ap     2.940300    36App    3.064243  
      37App    3.115254    85Ap     3.208062    38App    3.250144  
      86Ap     3.280122    87Ap     3.319263    88Ap     3.323096  
      89Ap     3.400598    90Ap     3.479240    91Ap     3.524386  
      92Ap     3.590374    93Ap     3.958263    94Ap     4.014415  
      39App   19.280601    95Ap    19.329619    96Ap    19.431896  
      97Ap    56.606056  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.25155743292237

   => Energetics <=

    Nuclear Repulsion Energy =            321.6027453765975110
    One-Electron Energy =               -1487.4241375190549661
    Two-Electron Energy =                 625.5698347095350300
    Total Energy =                       -540.2515574329223682


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.106538954920    -0.393394868954     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13246  B =      0.00761  C =      0.00721 [cm^-1]
  Rotational constants: A =   3971.18906  B =    228.24627  C =    216.14585 [MHz]
  Nuclear repulsion =  321.602745376597511

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1498821773E-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:  -540.39045615094631   -5.40390e+02   1.35282e-02 
   @DF-RHF iter   1:  -540.54027822350645   -1.49822e-01   4.44370e-04 
   @DF-RHF iter   2:  -540.54182228515413   -1.54406e-03   8.81337e-05 DIIS
   @DF-RHF iter   3:  -540.54195549778410   -1.33213e-04   3.66537e-05 DIIS
   @DF-RHF iter   4:  -540.54197503959915   -1.95418e-05   1.03859e-05 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -540.54197855756775   -3.51797e-06   7.67504e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.54197855756934   -1.59162e-12   9.69653e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.664832     2Ap   -15.646063     3Ap   -15.628382  
       4Ap   -11.454487     5Ap   -11.308090     6Ap    -7.604582  
       7Ap    -5.453136     8Ap    -5.452770     1App   -5.452497  
       9Ap    -2.147293    10Ap    -2.147123     2App   -2.146784  
       3App   -2.146369    11Ap    -2.146343    12Ap    -1.395668  
      13Ap    -1.257002    14Ap    -1.252028    15Ap    -1.005265  
      16Ap    -0.905919    17Ap    -0.839509    18Ap    -0.802141  
      19Ap    -0.757993    20Ap    -0.726434    21Ap    -0.716065  
       4App   -0.687556    22Ap    -0.653821     5App   -0.614768  
      23Ap    -0.591118     6App   -0.493878     7App   -0.443887  
      24Ap    -0.277393    25Ap    -0.268232     8App   -0.265359  

    Virtual:                                                              

      26Ap     0.024123    27Ap     0.052875    28Ap     0.072484  
       9App    0.085530    29Ap     0.087677    30Ap     0.092670  
      31Ap     0.098633    10App    0.116383    32Ap     0.121166  
      11App    0.122304    33Ap     0.136306    34Ap     0.162966  
      12App    0.169303    35Ap     0.170496    36Ap     0.182369  
      13App    0.187836    37Ap     0.192398    14App    0.202554  
      38Ap     0.214287    15App    0.218857    39Ap     0.228421  
      16App    0.240117    40Ap     0.241732    41Ap     0.255508  
      42Ap     0.259092    43Ap     0.266017    17App    0.269795  
      44Ap     0.276205    45Ap     0.284892    46Ap     0.294846  
      18App    0.297828    47Ap     0.308249    19App    0.313373  
      48Ap     0.315708    49Ap     0.331020    50Ap     0.335577  
      20App    0.338178    51Ap     0.351911    21App    0.356205  
      52Ap     0.364291    53Ap     0.367745    22App    0.374345  
      54Ap     0.380421    55Ap     0.390832    23App    0.398558  
      56Ap     0.406859    57Ap     0.415983    58Ap     0.417364  
      24App    0.438460    25App    0.446487    59Ap     0.447338  
      26App    0.448895    60Ap     0.449612    61Ap     0.460702  
      27App    0.464193    62Ap     0.474120    63Ap     0.491076  
      64Ap     0.500739    65Ap     0.506750    66Ap     0.518134  
      67Ap     0.524433    28App    0.528484    29App    0.539431  
      68Ap     0.542123    69Ap     0.547724    30App    0.562103  
      70Ap     0.569677    71Ap     0.575945    72Ap     0.576942  
      31App    0.589432    73Ap     0.594498    74Ap     0.604335  
      75Ap     0.607513    32App    0.612907    76Ap     0.617994  
      33App    0.642968    77Ap     0.670645    34App    0.671216  
      78Ap     0.685656    79Ap     0.695125    35App    0.697056  
      80Ap     0.697111    36App    0.715646    81Ap     0.734081  
      37App    0.747270    82Ap     0.748465    83Ap     0.771333  
      38App    0.792458    84Ap     0.819133    85Ap     0.821589  
      86Ap     0.853947    87Ap     0.861664    39App    0.869657  
      88Ap     0.892598    89Ap     0.898407    40App    0.907283  
      90Ap     0.910461    41App    0.924264    91Ap     0.933382  
      92Ap     0.945404    93Ap     0.976486    94Ap     0.981704  
      95Ap     1.025290    96Ap     1.032341    42App    1.053925  
      97Ap     1.083708    43App    1.089057    98Ap     1.104143  
      99Ap     1.118195   100Ap     1.121561    44App    1.131495  
     101Ap     1.150547   102Ap     1.161818   103Ap     1.180572  
      45App    1.184594    46App    1.192366   104Ap     1.203089  
     105Ap     1.214199    47App    1.223582   106Ap     1.235082  
      48App    1.249828   107Ap     1.252206    49App    1.252257  
     108Ap     1.257220    50App    1.263724   109Ap     1.289026  
      51App    1.290602   110Ap     1.311446    52App    1.318494  
     111Ap     1.324226   112Ap     1.330940    53App    1.350099  
     113Ap     1.352509    54App    1.393495   114Ap     1.427243  
     115Ap     1.434314    55App    1.459193   116Ap     1.470923  
     117Ap     1.492669   118Ap     1.507445    56App    1.516790  
     119Ap     1.524734   120Ap     1.568553    57App    1.571698  
     121Ap     1.594215   122Ap     1.605979   123Ap     1.639863  
      58App    1.645796   124Ap     1.658366   125Ap     1.679675  
      59App    1.689563   126Ap     1.706851   127Ap     1.741548  
     128Ap     1.750958    60App    1.770537   129Ap     1.777616  
     130Ap     1.816560    61App    1.821208    62App    1.858803  
     131Ap     1.862394    63App    1.898494   132Ap     1.925161  
      64App    1.936579   133Ap     1.951976    65App    1.997302  
     134Ap     2.003176    66App    2.030606   135Ap     2.037448  
     136Ap     2.069600   137Ap     2.082860    67App    2.122684  
     138Ap     2.128269   139Ap     2.135286   140Ap     2.147898  
     141Ap     2.164656   142Ap     2.227709   143Ap     2.267794  
      68App    2.328729   144Ap     2.410399   145Ap     2.469230  
     146Ap     2.527513   147Ap     2.548151   148Ap     2.610114  
      69App    2.682437   149Ap     2.710847    70App    2.746924  
     150Ap     2.805096    71App    2.840198   151Ap     2.886456  
     152Ap     2.935555   153Ap     2.975202    72App    3.016134  
     154Ap     3.019930   155Ap     3.078578   156Ap     3.098319  
      73App    3.122492    74App    3.138017   157Ap     3.161315  
     158Ap     3.176949   159Ap     3.193533    75App    3.205706  
     160Ap     3.216283    76App    3.278596    77App    3.290425  
     161Ap     3.314923    78App    3.330210   162Ap     3.356460  
     163Ap     3.390071   164Ap     3.416437    79App    3.416719  
     165Ap     3.422453    80App    3.435223    81App    3.442990  
     166Ap     3.454353    82App    3.465261   167Ap     3.482623  
      83App    3.489917   168Ap     3.500415   169Ap     3.555517  
     170Ap     3.574728    84App    3.610027    85App    3.613707  
     171Ap     3.614248    86App    3.617995   172Ap     3.625804  
      87App    3.641075   173Ap     3.641374    88App    3.656443  
     174Ap     3.668244   175Ap     3.695450   176Ap     3.715693  
      89App    3.733125   177Ap     3.741266   178Ap     3.757695  
      90App    3.765032    91App    3.799575   179Ap     3.814061  
     180Ap     3.835906   181Ap     3.869805    92App    3.901162  
     182Ap     3.923680    93App    3.963906   183Ap     3.997599  
     184Ap     4.014605    94App    4.030911   185Ap     4.072399  
      95App    4.080507   186Ap     4.093278    96App    4.153531  
     187Ap     4.168762    97App    4.179394   188Ap     4.219510  
     189Ap     4.244300    98App    4.277310   190Ap     4.283368  
      99App    4.311244   100App    4.333536   191Ap     4.351666  
     101App    4.367649   192Ap     4.370447   102App    4.376213  
     193Ap     4.401624   194Ap     4.411876   103App    4.424262  
     195Ap     4.450966   104App    4.483199   196Ap     4.491731  
     105App    4.536442   197Ap     4.563394   198Ap     4.576989  
     106App    4.595501   199Ap     4.623956   200Ap     4.645532  
     201Ap     4.680149   202Ap     4.719424   203Ap     4.728409  
     204Ap     4.755849   205Ap     4.787970   107App    4.806749  
     206Ap     4.875766   207Ap     4.956231   208Ap     5.026064  
     209Ap     5.056165   210Ap     5.073675   211Ap     5.088114  
     108App    5.106501   109App    5.108927   110App    5.153533  
     212Ap     5.156031   213Ap     5.178454   111App    5.204570  
     214Ap     5.205636   112App    5.214361   113App    5.284901  
     215Ap     5.288986   114App    5.340898   216Ap     5.381649  
     217Ap     5.413880   115App    5.414141   218Ap     5.489053  
     219Ap     5.523994   116App    5.531742   117App    5.544369  
     220Ap     5.600464   221Ap     5.644771   118App    5.658460  
     222Ap     5.697607   119App    5.704890   223Ap     5.709048  
     120App    5.756894   224Ap     5.772776   225Ap     5.819858  
     121App    5.877620   226Ap     5.927337   122App    5.929056  
     227Ap     5.964724   123App    5.984129   124App    6.006938  
     228Ap     6.030238   229Ap     6.082877   230Ap     6.149943  
     125App    6.156650   231Ap     6.187410   126App    6.227660  
     232Ap     6.251332   233Ap     6.294855   234Ap     6.305611  
     235Ap     6.464187   236Ap     6.595912   237Ap     6.749273  
     238Ap     6.878550   239Ap     6.968680   240Ap     7.122334  
     241Ap     7.203739   242Ap     7.299321   243Ap     7.314661  
     244Ap     7.474825   245Ap    24.571497   246Ap    24.874567  
     247Ap    34.155406   248Ap    34.250513   249Ap    34.696028  
     127App   35.365072   250Ap    35.406018   251Ap    35.614181  
     252Ap    43.908272   253Ap   118.889451  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.54197855756934

   => Energetics <=

    Nuclear Repulsion Energy =            321.6027453765975110
    One-Electron Energy =               -1487.5838711243973194
    Two-Electron Energy =                 625.4391471902304147
    Total Energy =                       -540.5419785575693368



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:   194.0058      Y:   -18.5852      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -200.0770      Y:    19.6851      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.0711      Y:     1.0999      Z:     0.0000     Total:     6.1699

  Dipole Moment: [D]
     X:   -15.4312      Y:     2.7957      Z:     0.0000     Total:    15.6824


*** tstop() called on g1 at Wed Mar 13 12:46:15 2019
Module time:
	user time   =     101.98 seconds =       1.70 minutes
	system time =       1.01 seconds =       0.02 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    1640.13 seconds =      27.34 minutes
	system time =      13.53 seconds =       0.23 minutes
	total time  =        560 seconds =       9.33 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:46:15 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5419785575693368 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4583520329549288 [Eh]
	 Opposite-Spin Energy      =      -1.1966323595208079 [Eh]
	 Correlation Energy        =      -1.6549843924757366 [Eh]
	 Total Energy              =    -542.1969629500450765 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1527840109849762 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4359588314249694 [Eh]
	 SCS Correlation Energy    =      -1.5887428424099457 [Eh]
	 SCS Total Energy          =    -542.1307213999792793 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:46:20 2019
Module time:
	user time   =      13.57 seconds =       0.23 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1653.70 seconds =      27.56 minutes
	system time =      13.98 seconds =       0.23 minutes
	total time  =        565 seconds =       9.42 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19696295004508)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.049500012604        0.000000000000        0.000000000000
        2     -542.196962950045      -92.534394142485      -92.534394142485

   => 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   -92.534394
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 12:46:20 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            4.206310994709    -0.386646530160     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13239  B =      0.00727  C =      0.00690 [cm^-1]
  Rotational constants: A =   3968.98053  B =    217.95815  C =    206.89157 [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 2.7779223989E-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:   -30.96482080035051   -3.09648e+01   2.56643e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -170.67693213158446   -1.39712e+02   2.76732e-01 
   @DF-RHF iter   2:  -290.07759936235175   -1.19401e+02   1.55326e-01 DIIS
   @DF-RHF iter   3:  -295.24121210643966   -5.16361e+00   3.17885e-02 DIIS
   @DF-RHF iter   4:  -296.68006289714452   -1.43885e+00   7.73384e-03 DIIS
   @DF-RHF iter   5:  -296.72441504761798   -4.43522e-02   1.39227e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72701017881263   -2.59513e-03   2.05109e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72701241441956   -2.23561e-06   3.44274e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72701241442661   -7.04858e-12   2.01046e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.438375     2Ap    -5.286889     3Ap    -5.286735  
       1App   -5.286607     4Ap    -1.980436     5Ap    -1.980415  
       2App   -1.980291     3App   -1.980123     6Ap    -1.980101  
       7Ap    -0.584854     4App   -0.106372     8Ap    -0.106031  
       9Ap    -0.105332  

    Virtual:                                                              

      10Ap     0.192081    11Ap     0.237964    12Ap     0.282645  
      13Ap     0.334894     5App    0.337071    14Ap     0.355792  
      15Ap     0.411802    16Ap     0.433139    17Ap     0.471542  
       6App    0.503024    18Ap     0.520681    19Ap     0.582818  
      20Ap     0.628082     7App    0.639547    21Ap     0.649273  
      22Ap     0.695283     8App    0.715822    23Ap     0.724420  
      24Ap     0.773146    25Ap     0.799145     9App    0.807657  
      10App    0.824105    26Ap     0.833309    27Ap     0.852388  
      28Ap     0.883841    11App    0.887037    12App    0.888811  
      29Ap     0.890706    30Ap     0.904829    31Ap     0.923564  
      13App    0.981632    32Ap     1.029038    33Ap     1.052006  
      34Ap     1.110046    35Ap     1.189886    36Ap     1.220151  
      37Ap     1.265987    38Ap     1.357372    39Ap     1.409872  
      14App    1.632387    40Ap     1.696142    41Ap     1.769181  
      42Ap     1.798075    43Ap     1.843035    44Ap     1.876369  
      45Ap     1.922449    46Ap     1.992662    15App    2.059516  
      47Ap     2.072611    16App    2.126363    17App    2.165164  
      48Ap     2.169429    49Ap     2.231346    18App    2.262932  
      50Ap     2.285253    19App    2.296794    51Ap     2.334280  
      20App    2.372263    21App    2.382469    52Ap     2.389621  
      53Ap     2.431343    54Ap     2.458387    22App    2.501395  
      55Ap     2.502897    56Ap     2.560692    23App    2.571949  
      57Ap     2.704068    58Ap     2.746493    59Ap     2.767651  
      24App    2.796177    60Ap     2.818509    25App    2.957319  
      61Ap     2.962512    26App    2.967965    62Ap     3.042532  
      63Ap     3.087065    64Ap     3.158912    27App    3.241547  
      65Ap     3.247688    66Ap     3.268052    67Ap     3.326941  
      68Ap     3.382275    69Ap     3.491206    70Ap     3.545651  
      28App    3.568991    71Ap     3.616548    72Ap     3.730663  
      73Ap     4.004585    29App    4.011827    30App    4.040073  
      31App    4.114167    32App    4.158274    33App    4.169627  
      34App    4.213491    35App    4.350062    74Ap     4.355182  
      75Ap     4.399240    36App    4.455906    76Ap     4.467117  
      37App    4.492942    77Ap     4.552066    78Ap     4.725409  
      79Ap     4.862617    80Ap     4.986214    81Ap     5.090639  
      82Ap     5.145663    38App    5.284487    83Ap     5.320886  
      84Ap     5.513060    85Ap     5.956511    86Ap     6.269392  
      87Ap     6.309546    88Ap     6.394426    89Ap     6.451063  
      39App   19.428410    90Ap    19.469601    91Ap    19.552587  
      92Ap    19.583262    93Ap    19.789480    94Ap    26.809425  
      95Ap    26.923009    96Ap    27.010551    97Ap    56.747327  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72701241442661

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2489005104374655
    Two-Electron Energy =                 228.5218880960108834
    Total Energy =                       -296.7270124144265537


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.206310994709    -0.386646530160     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13239  B =      0.00727  C =      0.00690 [cm^-1]
  Rotational constants: A =   3968.98053  B =    217.95815  C =    206.89157 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1572396510E-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:  -296.73149687566240   -2.96731e+02   1.14805e-03 
   @DF-RHF iter   1:  -296.74243409907615   -1.09372e-02   1.56720e-04 
   @DF-RHF iter   2:  -296.74343278182988   -9.98683e-04   4.91427e-05 DIIS
   @DF-RHF iter   3:  -296.74356931383858   -1.36532e-04   1.39075e-05 DIIS
   @DF-RHF iter   4:  -296.74357389962483   -4.58579e-06   4.50780e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74357465168617   -7.52061e-07   3.41113e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357465168629   -1.13687e-13   3.11829e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464593     2Ap    -5.312779     1App   -5.312777  
       3Ap    -5.312775     4Ap    -2.006678     2App   -2.006678  
       5Ap    -2.006677     6Ap    -2.006670     3App   -2.006670  
       7Ap    -0.607667     4App   -0.126068     8Ap    -0.126042  
       9Ap    -0.126023  

    Virtual:                                                              

      10Ap     0.132243    11Ap     0.161198    12Ap     0.177140  
       5App    0.182120    13Ap     0.185475    14Ap     0.190643  
      15Ap     0.220322     6App    0.226179    16Ap     0.242484  
      17Ap     0.254692    18Ap     0.263891     7App    0.269944  
      19Ap     0.293819    20Ap     0.309461     8App    0.311684  
      21Ap     0.322014    22Ap     0.327505     9App    0.333164  
      23Ap     0.334725    10App    0.344586    24Ap     0.356624  
      11App    0.374453    25Ap     0.378034    12App    0.382026  
      26Ap     0.382489    27Ap     0.388684    28Ap     0.395766  
      29Ap     0.403461    30Ap     0.423697    13App    0.429557  
      31Ap     0.433954    14App    0.437521    32Ap     0.440838  
      33Ap     0.456170    15App    0.462940    34Ap     0.471813  
      35Ap     0.485954    16App    0.491657    36Ap     0.500089  
      37Ap     0.510342    17App    0.513570    38Ap     0.524869  
      18App    0.543330    39Ap     0.551552    40Ap     0.555120  
      19App    0.559864    41Ap     0.572241    42Ap     0.575671  
      20App    0.583597    21App    0.587068    43Ap     0.598293  
      44Ap     0.609604    45Ap     0.615713    22App    0.626088  
      46Ap     0.633912    47Ap     0.636394    48Ap     0.651571  
      49Ap     0.664083    50Ap     0.673105    23App    0.685441  
      51Ap     0.686498    24App    0.702108    52Ap     0.705212  
      25App    0.718867    53Ap     0.725025    54Ap     0.736007  
      26App    0.737346    55Ap     0.745596    27App    0.753516  
      28App    0.759328    56Ap     0.772156    29App    0.784240  
      57Ap     0.791915    58Ap     0.795808    30App    0.813318  
      59Ap     0.817432    60Ap     0.820459    61Ap     0.840258  
      31App    0.841216    62Ap     0.854409    63Ap     0.870713  
      64Ap     0.877207    65Ap     0.886546    66Ap     0.897449  
      32App    0.919829    67Ap     0.922207    33App    0.927419  
      68Ap     0.962227    69Ap     0.974090    70Ap     1.007601  
      34App    1.011997    71Ap     1.037156    35App    1.037293  
      72Ap     1.059083    73Ap     1.071645    74Ap     1.099006  
      75Ap     1.134740    76Ap     1.144306    36App    1.161825  
      77Ap     1.184676    78Ap     1.233720    79Ap     1.280731  
      80Ap     1.312117    81Ap     1.345905    37App    1.347027  
      82Ap     1.382392    38App    1.388023    83Ap     1.393197  
      39App    1.397732    84Ap     1.400555    85Ap     1.406564  
      40App    1.418283    41App    1.430259    86Ap     1.431727  
      42App    1.437408    87Ap     1.464232    88Ap     1.490551  
      89Ap     1.497784    43App    1.498030    44App    1.510126  
      90Ap     1.517957    45App    1.524816    91Ap     1.532656  
      92Ap     1.539301    93Ap     1.555989    46App    1.556531  
      94Ap     1.574605    95Ap     1.602474    47App    1.619311  
      96Ap     1.621279    97Ap     1.636761    48App    1.652166  
      98Ap     1.671556    49App    1.683865    99Ap     1.687495  
     100Ap     1.692688    50App    1.711178   101Ap     1.715713  
      51App    1.716737   102Ap     1.732052   103Ap     1.740038  
      52App    1.759886   104Ap     1.773652   105Ap     1.777584  
     106Ap     1.798593    53App    1.830381   107Ap     1.834388  
      54App    1.835931   108Ap     1.849857   109Ap     1.870506  
     110Ap     1.895694    55App    1.919506   111Ap     1.928304  
     112Ap     1.941728   113Ap     1.958814    56App    1.970285  
     114Ap     1.970665   115Ap     2.025159    57App    2.034188  
      58App    2.048903   116Ap     2.050009   117Ap     2.073075  
      59App    2.097756   118Ap     2.122018   119Ap     2.144687  
     120Ap     2.177733    60App    2.188420   121Ap     2.202486  
     122Ap     2.239146   123Ap     2.264054    61App    2.266161  
      62App    2.289080   124Ap     2.359142   125Ap     2.432120  
     126Ap     2.478370    63App    2.491321    64App    2.508118  
     127Ap     2.525722   128Ap     2.528725   129Ap     2.586652  
     130Ap     2.618112   131Ap     2.673990    65App    2.714940  
     132Ap     2.734328    66App    2.804278   133Ap     2.821667  
     134Ap     2.928780   135Ap     3.008322   136Ap     3.022691  
     137Ap     3.176254   138Ap     3.209135   139Ap     3.239786  
     140Ap     3.370707   141Ap     3.377976   142Ap     3.578535  
     143Ap     3.631888    67App    3.747479    68App    3.750946  
     144Ap     3.751972    69App    3.754568   145Ap     3.765968  
      70App    3.783584   146Ap     3.800330   147Ap     3.812679  
      71App    3.823231    72App    3.863706    73App    3.929684  
     148Ap     3.934487    74App    3.950433    75App    3.974558  
      76App    3.989400   149Ap     4.000670   150Ap     4.046117  
     151Ap     4.049953    77App    4.061465   152Ap     4.138574  
      78App    4.140679    79App    4.146940   153Ap     4.170312  
     154Ap     4.191944   155Ap     4.257981   156Ap     4.267660  
      80App    4.297368   157Ap     4.328839    81App    4.351849  
     158Ap     4.362525   159Ap     4.382249   160Ap     4.427955  
      82App    4.448213   161Ap     4.483573    83App    4.486164  
      84App    4.509727   162Ap     4.532431   163Ap     4.566421  
      85App    4.601490   164Ap     4.624612   165Ap     4.680645  
      86App    4.703258   166Ap     4.711356   167Ap     4.712437  
      87App    4.713059    88App    4.736714    89App    4.753303  
     168Ap     4.766512   169Ap     4.787516    90App    4.794323  
      91App    4.817167   170Ap     4.832922   171Ap     4.838061  
     172Ap     4.863800    92App    4.885659   173Ap     4.891058  
      93App    4.899119   174Ap     4.909105    94App    4.931662  
      95App    4.951226   175Ap     4.954075    96App    4.972238  
     176Ap     4.982983    97App    4.986243   177Ap     5.004939  
      98App    5.011907   178Ap     5.020294    99App    5.024621  
     179Ap     5.064768   180Ap     5.074210   181Ap     5.119551  
     100App    5.134546   182Ap     5.141712   101App    5.149908  
     183Ap     5.151667   184Ap     5.216658   185Ap     5.228975  
     102App    5.241530   186Ap     5.269675   187Ap     5.300446  
     188Ap     5.308607   103App    5.367137   189Ap     5.379744  
     190Ap     5.426416   191Ap     5.453724   192Ap     5.532220  
     193Ap     5.549125   104App    5.559710   194Ap     5.560944  
     195Ap     5.608435   196Ap     5.611704   197Ap     5.674824  
     198Ap     5.751495   199Ap     5.858584   200Ap     5.907711  
     201Ap     5.928360   202Ap     5.988272   203Ap     6.027729  
     105App    6.045564   204Ap     6.124657   106App    6.157012  
     205Ap     6.273056   107App    6.292247   206Ap     6.297055  
     108App    6.381405   109App    6.429411   207Ap     6.437381  
     110App    6.517601   208Ap     6.531064   111App    6.535248  
     112App    6.588405   209Ap     6.612548   113App    6.665082  
     210Ap     6.693060   114App    6.825180   211Ap     6.830197  
     115App    6.854868   212Ap     6.868592   213Ap     7.008732  
     214Ap     7.048728   116App    7.133726   215Ap     7.204908  
     216Ap     7.211860   117App    7.261125   118App    7.356323  
     217Ap     7.363757   119App    7.418689   120App    7.455788  
     121App    7.476111   122App    7.486539   218Ap     7.531850  
     123App    7.583572   124App    7.625144   219Ap     7.669580  
     220Ap     7.729469   125App    7.830581   221Ap     7.896402  
     126App    7.962522   222Ap     8.021554   223Ap     8.040832  
     224Ap     8.127303   225Ap     8.167043   226Ap     8.243888  
     227Ap     8.410112   228Ap     8.460738   229Ap     8.743737  
     230Ap     8.774745   231Ap     8.903641   232Ap     8.915006  
     233Ap     9.042309   234Ap     9.481958   235Ap     9.529655  
     236Ap     9.575135   237Ap     9.674562   238Ap     9.872906  
     239Ap     9.936859   240Ap    11.553748   241Ap    11.736991  
     242Ap    15.002735   243Ap    15.072883   244Ap    15.427590  
     127App   35.503234   245Ap    35.539496   246Ap    35.727888  
     247Ap    44.020437   248Ap    67.454300   249Ap    67.637020  
     250Ap    94.752798   251Ap    94.867732   252Ap    95.329826  
     253Ap   119.022098  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357465168629

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6429541706038435
    Two-Electron Energy =                 227.8993795189175557
    Total Energy =                       -296.7435746516862878



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:   198.7194      Y:   -18.2664      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -206.6694      Y:    18.9969      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.9500      Y:     0.7305      Z:     0.0000     Total:     7.9835

  Dipole Moment: [D]
     X:   -20.2068      Y:     1.8569      Z:     0.0000     Total:    20.2920


*** tstop() called on g1 at Wed Mar 13 12:46:52 2019
Module time:
	user time   =      84.13 seconds =       1.40 minutes
	system time =       0.31 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    1738.23 seconds =      28.97 minutes
	system time =      14.29 seconds =       0.24 minutes
	total time  =        597 seconds =       9.95 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:46:52 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7435746516862878 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2125201594145418 [Eh]
	 Opposite-Spin Energy      =      -0.3828502137041578 [Eh]
	 Correlation Energy        =      -0.5953703731186996 [Eh]
	 Total Energy              =    -297.3389450248050139 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708400531381806 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4594202564449893 [Eh]
	 SCS Correlation Energy    =      -0.5302603095831699 [Eh]
	 SCS Total Energy          =    -297.2738349612694719 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:46:56 2019
Module time:
	user time   =       9.53 seconds =       0.16 minutes
	system time =       0.25 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1747.77 seconds =      29.13 minutes
	system time =      14.54 seconds =       0.24 minutes
	total time  =        601 seconds =      10.02 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33894502480501)

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


*** tstart() called on g1
*** at Wed Mar 13 12:46:56 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       
    ------------   -----------------  -----------------  -----------------  -----------------
         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)           4.206310994709    -0.386646530160     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13239  B =      0.00727  C =      0.00690 [cm^-1]
  Rotational constants: A =   3968.98053  B =    217.95815  C =    206.89157 [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 2.7779223989E-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:  -241.09038868569348   -2.41090e+02   8.16124e-02 
   @DF-RHF iter   1:  -243.22978471430017   -2.13940e+00   1.05283e-02 
   @DF-RHF iter   2:  -243.36125746008716   -1.31473e-01   4.21739e-03 DIIS
   @DF-RHF iter   3:  -243.38517346862673   -2.39160e-02   1.01884e-03 DIIS
   @DF-RHF iter   4:  -243.38744261991008   -2.26915e-03   2.53999e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38761923069029   -1.76611e-04   8.29962e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38761923253520   -1.84491e-09   4.57705e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793860     2Ap   -15.792306     3Ap   -15.792006  
       4Ap   -11.601117     5Ap   -11.447534     6Ap    -1.525460  
       7Ap    -1.389841     8Ap    -1.375733     9Ap    -1.136072  
      10Ap    -1.037889    11Ap    -0.979977    12Ap    -0.940655  
      13Ap    -0.865186    14Ap    -0.861601     1App   -0.827949  
      15Ap    -0.801274     2App   -0.746799    16Ap    -0.727892  
       3App   -0.623854     4App   -0.594396  

    Virtual:                                                              

      17Ap    -0.029381     5App    0.006553    18Ap     0.008335  
      19Ap     0.023334    20Ap     0.046003    21Ap     0.075176  
      22Ap     0.097438    23Ap     0.111405     6App    0.116391  
      24Ap     0.122257     7App    0.133418    25Ap     0.169716  
      26Ap     0.181024    27Ap     0.223596    28Ap     0.289721  
      29Ap     0.318180    30Ap     0.335621    31Ap     0.373521  
       8App    0.470625    32Ap     0.495722    33Ap     0.521516  
       9App    0.533861    34Ap     0.544485    35Ap     0.568643  
      36Ap     0.576112    37Ap     0.697092    38Ap     0.713229  
      10App    0.723515    39Ap     0.725818    40Ap     0.742093  
      41Ap     0.774802    11App    0.817576    42Ap     0.825262  
      12App    0.838794    43Ap     0.853606    44Ap     0.884836  
      45Ap     0.891670    13App    0.914046    46Ap     0.936705  
      47Ap     0.942804    14App    0.946971    48Ap     0.948319  
      15App    0.952054    49Ap     0.981610    16App    1.053042  
      50Ap     1.068832    51Ap     1.091295    52Ap     1.101278  
      53Ap     1.130338    54Ap     1.194894    17App    1.223647  
      55Ap     1.262904    18App    1.288670    19App    1.300224  
      56Ap     1.303636    20App    1.378170    21App    1.399505  
      57Ap     1.412253    58Ap     1.438923    59Ap     1.523555  
      22App    1.618349    23App    1.667119    60Ap     1.746277  
      61Ap     1.792448    24App    1.849683    62Ap     1.887240  
      25App    1.891353    63Ap     1.935386    26App    1.939953  
      64Ap     1.952589    65Ap     1.977105    66Ap     2.002281  
      67Ap     2.013492    27App    2.066260    68Ap     2.100627  
      69Ap     2.123638    70Ap     2.167030    71Ap     2.273485  
      72Ap     2.333771    73Ap     2.417921    28App    2.424037  
      74Ap     2.434089    75Ap     2.502197    76Ap     2.579937  
      29App    2.595778    77Ap     2.638191    30App    2.653115  
      31App    2.686302    32App    2.778753    78Ap     2.806167  
      33App    2.927596    34App    2.973222    79Ap     3.070915  
      35App    3.115648    80Ap     3.138785    81Ap     3.177497  
      82Ap     3.182561    83Ap     3.261871    84Ap     3.342747  
      85Ap     3.390459    86Ap     3.440841    87Ap     3.811146  
      88Ap     3.877121    36App    7.696327    89Ap     7.714972  
      90Ap     7.755434    91Ap     9.188046    37App   10.125828  
      38App   10.126352    92Ap    10.126875    93Ap    10.142010  
      94Ap    10.268181    39App   53.914859    95Ap    53.995395  
      96Ap    54.189309    97Ap   128.468545  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38761923253520

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9384954903373455
    Two-Electron Energy =                 266.1078443734747907
    Total Energy =                       -243.3876192325352008


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           4.206310994709    -0.386646530160     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13239  B =      0.00727  C =      0.00690 [cm^-1]
  Rotational constants: A =   3968.98053  B =    217.95815  C =    206.89157 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1572396510E-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:  -243.52184200988805   -2.43522e+02   1.33841e-02 
   @DF-RHF iter   1:  -243.66291479079376   -1.41073e-01   4.22801e-04 
   @DF-RHF iter   2:  -243.66384421007658   -9.29419e-04   7.47794e-05 DIIS
   @DF-RHF iter   3:  -243.66390718922713   -6.29792e-05   2.75921e-05 DIIS
   @DF-RHF iter   4:  -243.66391659403939   -9.40481e-06   7.04929e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391759818831   -1.00415e-06   1.51731e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391759818822    8.52651e-14   8.13298e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789503     2Ap   -15.789428     3Ap   -15.787249  
       4Ap   -11.595730     5Ap   -11.440124     6Ap    -1.535201  
       7Ap    -1.400461     8Ap    -1.387145     9Ap    -1.142968  
      10Ap    -1.041993    11Ap    -0.976960    12Ap    -0.938344  
      13Ap    -0.861697    14Ap    -0.858974     1App   -0.826235  
      15Ap    -0.797586     2App   -0.745548    16Ap    -0.727181  
       3App   -0.622278     4App   -0.592856  

    Virtual:                                                              

      17Ap    -0.084233    18Ap    -0.058825    19Ap    -0.057012  
       5App   -0.049203    20Ap    -0.033378    21Ap    -0.030290  
      22Ap    -0.011411     6App   -0.010894    23Ap    -0.008709  
      24Ap     0.015793     7App    0.020111    25Ap     0.039851  
      26Ap     0.045271    27Ap     0.051204     8App    0.051986  
      28Ap     0.060503     9App    0.062116    10App    0.064250  
      29Ap     0.075542    30Ap     0.092111    31Ap     0.098290  
      11App    0.101117    12App    0.113561    32Ap     0.118836  
      13App    0.126564    33Ap     0.127243    34Ap     0.135235  
      35Ap     0.135386    14App    0.149812    36Ap     0.152527  
      37Ap     0.158129    38Ap     0.167646    15App    0.179824  
      39Ap     0.182238    16App    0.187585    40Ap     0.199014  
      41Ap     0.202477    42Ap     0.213164    17App    0.221612  
      43Ap     0.225542    18App    0.232625    44Ap     0.234750  
      45Ap     0.243467    46Ap     0.257009    19App    0.257127  
      47Ap     0.261998    48Ap     0.277659    49Ap     0.284163  
      20App    0.288533    50Ap     0.302438    51Ap     0.308877  
      52Ap     0.320195    21App    0.325794    53Ap     0.330000  
      22App    0.331102    23App    0.338902    54Ap     0.340929  
      55Ap     0.361278    56Ap     0.366360    57Ap     0.383393  
      58Ap     0.393727    59Ap     0.405179    24App    0.412359  
      60Ap     0.416827    25App    0.418883    61Ap     0.424686  
      62Ap     0.435967    26App    0.444861    63Ap     0.452221  
      64Ap     0.457524    65Ap     0.479070    27App    0.482323  
      66Ap     0.488180    67Ap     0.509462    68Ap     0.524496  
      28App    0.533358    69Ap     0.544151    29App    0.553008  
      70Ap     0.563003    30App    0.564842    71Ap     0.568436  
      31App    0.574550    32App    0.586453    72Ap     0.587659  
      33App    0.615670    73Ap     0.620252    74Ap     0.637339  
      34App    0.641305    75Ap     0.645252    35App    0.666166  
      76Ap     0.674876    77Ap     0.677304    78Ap     0.705074  
      79Ap     0.724107    36App    0.742144    80Ap     0.742174  
      81Ap     0.760322    82Ap     0.766072    37App    0.782355  
      83Ap     0.783580    38App    0.788402    84Ap     0.789387  
      85Ap     0.815772    86Ap     0.824327    87Ap     0.857411  
      88Ap     0.865568    89Ap     0.895750    90Ap     0.901980  
      39App    0.927886    91Ap     0.960707    40App    0.961684  
      92Ap     0.982688    93Ap     0.994161    41App    1.001294  
      94Ap     1.005325    95Ap     1.029055    96Ap     1.040209  
      97Ap     1.055648    42App    1.058842    43App    1.067068  
      98Ap     1.086172    44App    1.089786    99Ap     1.128785  
      45App    1.132189   100Ap     1.153523    46App    1.177132  
     101Ap     1.177737    47App    1.205109   102Ap     1.211222  
     103Ap     1.238445    48App    1.253933   104Ap     1.292314  
      49App    1.300482   105Ap     1.302852   106Ap     1.314331  
     107Ap     1.343386   108Ap     1.372921   109Ap     1.378602  
      50App    1.380495   110Ap     1.427839   111Ap     1.458470  
     112Ap     1.473276   113Ap     1.495965    51App    1.506608  
     114Ap     1.540768    52App    1.554765   115Ap     1.569330  
     116Ap     1.605190   117Ap     1.620002    53App    1.641768  
     118Ap     1.647112   119Ap     1.671889    54App    1.677584  
      55App    1.723805   120Ap     1.738964    56App    1.828140  
      57App    1.841188   121Ap     1.842650   122Ap     1.850334  
      58App    1.852177    59App    1.858206   123Ap     1.871277  
      60App    1.890458   124Ap     1.899775   125Ap     1.912421  
      61App    1.924683   126Ap     1.941499   127Ap     1.955862  
     128Ap     1.967021    62App    1.982033   129Ap     1.999771  
     130Ap     2.022719   131Ap     2.028247   132Ap     2.045758  
     133Ap     2.103007    63App    2.163819   134Ap     2.173336  
      64App    2.177660   135Ap     2.202007    65App    2.240459  
     136Ap     2.269999   137Ap     2.280574   138Ap     2.349298  
     139Ap     2.383381   140Ap     2.395297   141Ap     2.415913  
     142Ap     2.494192    66App    2.551198   143Ap     2.568199  
      67App    2.614796   144Ap     2.676402    68App    2.692978  
     145Ap     2.761251   146Ap     2.806980   147Ap     2.843414  
      69App    2.885923   148Ap     2.886054   149Ap     2.938241  
     150Ap     2.962334    70App    2.992593    71App    3.003834  
     151Ap     3.032582   152Ap     3.046993   153Ap     3.054878  
      72App    3.067317   154Ap     3.076163    73App    3.147133  
      74App    3.159688    75App    3.186414   155Ap     3.189704  
     156Ap     3.222537   157Ap     3.269317   158Ap     3.283535  
      76App    3.284534   159Ap     3.292911    77App    3.299143  
      78App    3.305434    79App    3.332473   160Ap     3.343021  
     161Ap     3.352434    80App    3.353205   162Ap     3.370747  
     163Ap     3.420743   164Ap     3.448706    81App    3.487110  
     165Ap     3.487332    82App    3.522360   166Ap     3.558066  
     167Ap     3.579275   168Ap     3.591767    83App    3.595780  
      84App    3.629658    85App    3.661273   169Ap     3.662680  
     170Ap     3.673948   171Ap     3.697870    86App    3.739297  
     172Ap     3.760075   173Ap     3.812074    87App    3.824465  
     174Ap     3.878245    88App    3.902946    89App    3.934021  
     175Ap     3.938317   176Ap     3.946614    90App    4.019881  
     177Ap     4.034538    91App    4.044131   178Ap     4.063563  
     179Ap     4.099131    92App    4.127012   180Ap     4.146623  
      93App    4.180168    94App    4.206655   181Ap     4.208652  
      95App    4.219264   182Ap     4.235356    96App    4.239614  
     183Ap     4.249395   184Ap     4.274459    97App    4.288305  
     185Ap     4.308162   186Ap     4.339611    98App    4.351389  
     187Ap     4.361670    99App    4.390213   188Ap     4.431479  
     189Ap     4.446875   100App    4.459255   190Ap     4.480714  
     191Ap     4.512802   192Ap     4.538755   193Ap     4.579173  
     194Ap     4.589590   195Ap     4.612546   196Ap     4.638440  
     101App    4.672164   197Ap     4.730304   198Ap     4.823035  
     199Ap     4.882992   200Ap     4.925082   201Ap     4.942873  
     202Ap     4.951175   102App    4.967902   103App    4.981002  
     104App    5.021464   203Ap     5.027745   204Ap     5.048802  
     105App    5.057241   106App    5.074890   205Ap     5.129840  
     107App    5.147432   108App    5.202548   206Ap     5.245664  
     109App    5.273409   207Ap     5.282745   208Ap     5.344095  
     209Ap     5.388902   110App    5.393590   111App    5.407847  
     210Ap     5.461097   211Ap     5.504494   112App    5.515906  
     212Ap     5.560500   113App    5.573445   213Ap     5.575302  
     114App    5.612958   214Ap     5.637925   215Ap     5.678578  
     115App    5.744240   216Ap     5.790422   116App    5.795589  
     217Ap     5.823715   117App    5.853510   118App    5.867355  
     218Ap     5.899029   219Ap     5.942351   220Ap     5.999272  
     119App    6.012882   221Ap     6.046590   120App    6.085615  
     222Ap     6.110354   223Ap     6.150831   224Ap     6.172997  
     225Ap     6.322062   226Ap     6.443877   227Ap     6.606871  
     228Ap     6.741312   229Ap     6.827558   230Ap     6.983024  
     231Ap     7.065535   232Ap     7.153286   233Ap     7.167619  
     234Ap     7.328711   121App   10.008663   235Ap    10.046725  
     122App   10.060403   123App   10.062419   236Ap    10.062531  
     237Ap    10.077338   124App   10.082365   238Ap    10.108280  
     239Ap    10.124479   240Ap    10.358197   125App   12.541289  
     241Ap    12.561474   126App   12.577288   242Ap    12.641724  
     243Ap    12.650202   244Ap    17.163029   245Ap    24.430344  
     246Ap    24.741410   247Ap    34.023717   248Ap    34.099932  
     249Ap    34.551570   127App   83.998137   250Ap    84.040704  
     251Ap    84.255901   252Ap    88.405488   253Ap   289.113216  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391759818822

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4989776769616583
    Two-Electron Energy =                 266.3920281944460839
    Total Energy =                       -243.6639175981882204



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:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4306      Z:     0.0000     Total:     1.4309


*** tstop() called on g1 at Wed Mar 13 12:47:26 2019
Module time:
	user time   =      99.37 seconds =       1.66 minutes
	system time =       0.48 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    1847.15 seconds =      30.79 minutes
	system time =      15.02 seconds =       0.25 minutes
	total time  =        631 seconds =      10.52 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:47:26 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639175981882204 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393136009506882 [Eh]
	 Opposite-Spin Energy      =      -0.8068646811953525 [Eh]
	 Correlation Energy        =      -1.0461782821460406 [Eh]
	 Total Energy              =    -244.7100958803342508 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797712003168961 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682376174344229 [Eh]
	 SCS Correlation Energy    =      -1.0480088177513189 [Eh]
	 SCS Total Energy          =    -244.7119264159395300 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:47:30 2019
Module time:
	user time   =      10.57 seconds =       0.18 minutes
	system time =       0.33 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1857.72 seconds =      30.96 minutes
	system time =      15.35 seconds =       0.26 minutes
	total time  =        635 seconds =      10.58 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71009588033425)

   ==> 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 12:47:30 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            4.206310994709    -0.386646530160     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13239  B =      0.00727  C =      0.00690 [cm^-1]
  Rotational constants: A =   3968.98053  B =    217.95815  C =    206.89157 [MHz]
  Nuclear repulsion =  318.682634772769802

  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 2.7779223989E-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:  -288.41633239776752   -2.88416e+02   2.62920e-01 
   @DF-RHF iter   1:  -430.36718807363638   -1.41951e+02   2.49680e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -419.71217997136222    1.06550e+01   2.17194e-01 DIIS
   @DF-RHF iter   3:  -507.94036997755603   -8.82282e+01   1.10213e-01 DIIS
   @DF-RHF iter   4:  -447.86026072655193    6.00801e+01   1.12721e-01 DIIS
   @DF-RHF iter   5:  -523.59437186191860   -7.57341e+01   5.34668e-02 DIIS
   @DF-RHF iter   6:  -539.59906368775933   -1.60047e+01   1.77249e-02 DIIS
   @DF-RHF iter   7:  -540.16126726397351   -5.62204e-01   6.39697e-03 DIIS
   @DF-RHF iter   8:  -540.22098093781221   -5.97137e-02   3.68189e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.25102133056021   -3.00404e-02   1.62913e-04 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.25113877560227   -1.17445e-04   1.21030e-06 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.25113878102104   -5.41877e-09   9.47572e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.672336     2Ap   -15.652501     3Ap   -15.633920  
       4Ap   -11.462693     5Ap   -11.318360     6Ap    -7.585319  
       7Ap    -5.434827     8Ap    -5.433464     1App   -5.432836  
       9Ap    -2.128631    10Ap    -2.128254     2App   -2.127595  
       3App   -2.126263    11Ap    -2.126208    12Ap    -1.388345  
      13Ap    -1.248466    14Ap    -1.243319    15Ap    -1.000949  
      16Ap    -0.904305    17Ap    -0.844037    18Ap    -0.806877  
      19Ap    -0.743314    20Ap    -0.730794    21Ap    -0.718507  
       4App   -0.691947    22Ap    -0.660028     5App   -0.619115  
      23Ap    -0.594493     6App   -0.498428     7App   -0.447920  
      24Ap    -0.260304    25Ap    -0.251126     8App   -0.248738  

    Virtual:                                                              

      26Ap     0.103727    27Ap     0.137662     9App    0.140663  
      28Ap     0.175156    29Ap     0.201658    30Ap     0.224479  
      10App    0.229289    31Ap     0.240705    32Ap     0.269304  
      33Ap     0.346906    34Ap     0.357040    35Ap     0.448007  
      36Ap     0.461051    37Ap     0.498588    38Ap     0.572056  
      11App    0.599186    39Ap     0.619389    40Ap     0.651138  
      12App    0.663507    41Ap     0.678591    13App    0.683546  
      42Ap     0.687407    43Ap     0.698113    44Ap     0.704933  
      45Ap     0.724099    14App    0.738095    15App    0.745423  
      46Ap     0.745992    47Ap     0.753103    48Ap     0.819106  
      49Ap     0.836186    16App    0.846384    50Ap     0.864555  
      51Ap     0.885573    52Ap     0.895529    53Ap     0.938809  
      17App    0.942101    18App    0.973004    54Ap     0.977025  
      55Ap     1.023625    56Ap     1.056978    19App    1.078702  
      57Ap     1.086184    58Ap     1.199210    59Ap     1.247991  
      60Ap     1.310076    61Ap     1.337340    20App    1.359567  
      21App    1.410562    22App    1.435204    62Ap     1.441917  
      23App    1.513118    24App    1.542486    63Ap     1.549378  
      64Ap     1.568312    65Ap     1.659911    25App    1.742299  
      26App    1.810426    66Ap     1.872660    67Ap     1.924140  
      27App    1.978572    68Ap     2.018835    28App    2.021206  
      69Ap     2.061139    29App    2.071611    70Ap     2.088398  
      71Ap     2.114084    72Ap     2.139978    73Ap     2.144070  
      30App    2.203057    74Ap     2.232537    75Ap     2.273165  
      76Ap     2.303580    77Ap     2.412480    78Ap     2.476444  
      79Ap     2.554348    80Ap     2.557902    31App    2.560780  
      81Ap     2.633768    82Ap     2.718996    32App    2.734073  
      83Ap     2.771946    33App    2.786809    34App    2.814200  
      35App    2.918309    84Ap     2.937246    36App    3.061136  
      37App    3.111825    85Ap     3.205029    38App    3.247104  
      86Ap     3.276474    87Ap     3.315358    88Ap     3.320031  
      89Ap     3.396964    90Ap     3.476171    91Ap     3.520831  
      92Ap     3.587145    93Ap     3.954994    94Ap     4.011218  
      39App   19.282574    95Ap    19.327977    96Ap    19.435890  
      97Ap    56.600793  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.25113878102104

   => Energetics <=

    Nuclear Repulsion Energy =            318.6826347727698021
    One-Electron Energy =               -1481.5391081537238733
    Two-Electron Energy =                 622.6053345999329167
    Total Energy =                       -540.2511387810210408


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.206310994709    -0.386646530160     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13239  B =      0.00727  C =      0.00690 [cm^-1]
  Rotational constants: A =   3968.98053  B =    217.95815  C =    206.89157 [MHz]
  Nuclear repulsion =  318.682634772769802

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1572396510E-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:  -540.39004735492870   -5.40390e+02   1.34405e-02 
   @DF-RHF iter   1:  -540.53995433071805   -1.49907e-01   4.44635e-04 
   @DF-RHF iter   2:  -540.54151305190987   -1.55872e-03   8.80328e-05 DIIS
   @DF-RHF iter   3:  -540.54164839940984   -1.35347e-04   3.63853e-05 DIIS
   @DF-RHF iter   4:  -540.54166810404263   -1.97046e-05   1.03914e-05 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -540.54167174430199   -3.64026e-06   8.33213e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.54167174430268   -6.82121e-13   1.07090e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.667611     2Ap   -15.649079     3Ap   -15.633522  
       4Ap   -11.457961     5Ap   -11.310975     6Ap    -7.602135  
       7Ap    -5.450708     8Ap    -5.450288     1App   -5.450031  
       9Ap    -2.144822    10Ap    -2.144656     2App   -2.144340  
       3App   -2.143856    11Ap    -2.143832    12Ap    -1.398917  
      13Ap    -1.260273    14Ap    -1.255178    15Ap    -1.008409  
      16Ap    -0.908629    17Ap    -0.842204    18Ap    -0.805115  
      19Ap    -0.753939    20Ap    -0.729314    21Ap    -0.719588  
       4App   -0.690787    22Ap    -0.657313     5App   -0.617569  
      23Ap    -0.594019     6App   -0.496576     7App   -0.447691  
      24Ap    -0.274129    25Ap    -0.264992     8App   -0.262459  

    Virtual:                                                              

      26Ap     0.022597    27Ap     0.051481    28Ap     0.071282  
       9App    0.086082    29Ap     0.087857    30Ap     0.092948  
      31Ap     0.098743    10App    0.114003    32Ap     0.120036  
      11App    0.120663    33Ap     0.135363    34Ap     0.160901  
      12App    0.167228    35Ap     0.168745    36Ap     0.180745  
      13App    0.186538    37Ap     0.192022    14App    0.201794  
      38Ap     0.212597    15App    0.217261    39Ap     0.226058  
      16App    0.239184    40Ap     0.240299    41Ap     0.254390  
      42Ap     0.258206    43Ap     0.263915    17App    0.267143  
      44Ap     0.275311    45Ap     0.283940    46Ap     0.292728  
      18App    0.296551    47Ap     0.306652    19App    0.310635  
      48Ap     0.313958    49Ap     0.329234    50Ap     0.333740  
      20App    0.336789    51Ap     0.349365    21App    0.353286  
      52Ap     0.362759    53Ap     0.365318    22App    0.372261  
      54Ap     0.377555    55Ap     0.389000    23App    0.397033  
      56Ap     0.403950    57Ap     0.414511    58Ap     0.415590  
      24App    0.436217    25App    0.444351    59Ap     0.444940  
      60Ap     0.447309    26App    0.451864    27App    0.461084  
      61Ap     0.461606    62Ap     0.473202    63Ap     0.487764  
      64Ap     0.498855    65Ap     0.504783    66Ap     0.519637  
      67Ap     0.522060    28App    0.526013    29App    0.537513  
      68Ap     0.540838    69Ap     0.544125    30App    0.560198  
      70Ap     0.567097    71Ap     0.572821    72Ap     0.580461  
      31App    0.591905    73Ap     0.592150    74Ap     0.600325  
      75Ap     0.605050    32App    0.609264    76Ap     0.617409  
      33App    0.639445    34App    0.664859    77Ap     0.667189  
      78Ap     0.683019    79Ap     0.687214    35App    0.693420  
      80Ap     0.693589    36App    0.712513    81Ap     0.728434  
      82Ap     0.742875    37App    0.744102    83Ap     0.767915  
      38App    0.789207    84Ap     0.814528    85Ap     0.815851  
      86Ap     0.850489    87Ap     0.856957    39App    0.866616  
      88Ap     0.888957    89Ap     0.895954    40App    0.903917  
      90Ap     0.907755    41App    0.920858    91Ap     0.928366  
      92Ap     0.942236    93Ap     0.973516    94Ap     0.978808  
      95Ap     1.022309    96Ap     1.033355    42App    1.051450  
      97Ap     1.080908    43App    1.086983    98Ap     1.097681  
      99Ap     1.114361   100Ap     1.119195    44App    1.127967  
     101Ap     1.150066   102Ap     1.156021   103Ap     1.176721  
      45App    1.183589    46App    1.190422   104Ap     1.199401  
     105Ap     1.209811    47App    1.226570   106Ap     1.229694  
      48App    1.248427   107Ap     1.253950    49App    1.254087  
     108Ap     1.260679    50App    1.261977   109Ap     1.285600  
      51App    1.289997   110Ap     1.307823    52App    1.317311  
     111Ap     1.325960   112Ap     1.327973    53App    1.342253  
     113Ap     1.347428    54App    1.389398   114Ap     1.424746  
     115Ap     1.429701    55App    1.451316   116Ap     1.462639  
     117Ap     1.490809   118Ap     1.503643    56App    1.513847  
     119Ap     1.519253   120Ap     1.564870    57App    1.572617  
     121Ap     1.588807   122Ap     1.600103   123Ap     1.631409  
      58App    1.640718   124Ap     1.644852   125Ap     1.676899  
      59App    1.685458   126Ap     1.701080   127Ap     1.736694  
     128Ap     1.747293    60App    1.767493   129Ap     1.773815  
     130Ap     1.812463    61App    1.817051    62App    1.855515  
     131Ap     1.857537    63App    1.899957   132Ap     1.924039  
      64App    1.933950   133Ap     1.935038    65App    1.992812  
     134Ap     1.994699    66App    2.027208   135Ap     2.028766  
     136Ap     2.062844   137Ap     2.079255    67App    2.119121  
     138Ap     2.122730   139Ap     2.130502   140Ap     2.143821  
     141Ap     2.158268   142Ap     2.219545   143Ap     2.254411  
      68App    2.323322   144Ap     2.406677   145Ap     2.463313  
     146Ap     2.524384   147Ap     2.544401   148Ap     2.604095  
      69App    2.679268   149Ap     2.706543    70App    2.742344  
     150Ap     2.798958    71App    2.835829   151Ap     2.883561  
     152Ap     2.932861   153Ap     2.972041    72App    3.013083  
     154Ap     3.016383   155Ap     3.073270   156Ap     3.093343  
      73App    3.119664    74App    3.134992   157Ap     3.154504  
     158Ap     3.170230   159Ap     3.188312    75App    3.202380  
     160Ap     3.208618    76App    3.274736    77App    3.287488  
     161Ap     3.306201    78App    3.326776   162Ap     3.352856  
     163Ap     3.382544   164Ap     3.412049    79App    3.414018  
     165Ap     3.418408    80App    3.431967    81App    3.439239  
     166Ap     3.447734    82App    3.461523   167Ap     3.478807  
      83App    3.486970   168Ap     3.497059   169Ap     3.552587  
     170Ap     3.570552    84App    3.610626    85App    3.615044  
     171Ap     3.615791    86App    3.617124   172Ap     3.622368  
     173Ap     3.640375    87App    3.642190    88App    3.653282  
     174Ap     3.665858   175Ap     3.691139   176Ap     3.713017  
      89App    3.729915   177Ap     3.734713   178Ap     3.752497  
      90App    3.761036    91App    3.796175   179Ap     3.809336  
     180Ap     3.831942   181Ap     3.855835    92App    3.893275  
     182Ap     3.916137    93App    3.960754   183Ap     3.971713  
     184Ap     4.009200    94App    4.027791   185Ap     4.068694  
      95App    4.076772   186Ap     4.085811    96App    4.150648  
     187Ap     4.165623    97App    4.175942   188Ap     4.206160  
     189Ap     4.239528    98App    4.273186   190Ap     4.279588  
      99App    4.308482   100App    4.330728   191Ap     4.348339  
     101App    4.364520   192Ap     4.365308   102App    4.372081  
     193Ap     4.394480   194Ap     4.407134   103App    4.421415  
     195Ap     4.447609   104App    4.480390   196Ap     4.488242  
     105App    4.532954   197Ap     4.560103   198Ap     4.572732  
     106App    4.591693   199Ap     4.619426   200Ap     4.641463  
     201Ap     4.675158   202Ap     4.715684   203Ap     4.722777  
     204Ap     4.751061   205Ap     4.780090   107App    4.803611  
     206Ap     4.870437   207Ap     4.953038   208Ap     5.021814  
     209Ap     5.051463   210Ap     5.070577   211Ap     5.082542  
     108App    5.103702   109App    5.105699   212Ap     5.139435  
     110App    5.150312   213Ap     5.170745   111App    5.199703  
     214Ap     5.202196   112App    5.211229   215Ap     5.279349  
     113App    5.281242   114App    5.337452   216Ap     5.378597  
     217Ap     5.409494   115App    5.410466   218Ap     5.483829  
     219Ap     5.520395   116App    5.528546   117App    5.540453  
     220Ap     5.597052   221Ap     5.641428   118App    5.655100  
     222Ap     5.694457   119App    5.701377   223Ap     5.705764  
     120App    5.753091   224Ap     5.769560   225Ap     5.816104  
     121App    5.874728   226Ap     5.923362   122App    5.926087  
     227Ap     5.961249   123App    5.981023   124App    6.003793  
     228Ap     6.027023   229Ap     6.079759   230Ap     6.145221  
     125App    6.153402   231Ap     6.183049   126App    6.224287  
     232Ap     6.248062   233Ap     6.290975   234Ap     6.302315  
     235Ap     6.460632   236Ap     6.592045   237Ap     6.746082  
     238Ap     6.874991   239Ap     6.964206   240Ap     7.118719  
     241Ap     7.199151   242Ap     7.295762   243Ap     7.305867  
     244Ap     7.469898   245Ap    24.567649   246Ap    24.870813  
     247Ap    34.151856   248Ap    34.244508   249Ap    34.691281  
     127App   35.366030   250Ap    35.402179   251Ap    35.592401  
     252Ap    43.883089   253Ap   118.884718  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.54167174430268

   => Energetics <=

    Nuclear Repulsion Energy =            318.6826347727698021
    One-Electron Energy =               -1481.6867793474875725
    Two-Electron Energy =                 622.4624728304152086
    Total Energy =                       -540.5416717443026755



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:   198.7194      Y:   -18.2664      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -205.0139      Y:    19.3639      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.2945      Y:     1.0975      Z:     0.0000     Total:     6.3895

  Dipole Moment: [D]
     X:   -15.9990      Y:     2.7897      Z:     0.0000     Total:    16.2404


*** tstop() called on g1 at Wed Mar 13 12:48:04 2019
Module time:
	user time   =     106.44 seconds =       1.77 minutes
	system time =       1.04 seconds =       0.02 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    1964.17 seconds =      32.74 minutes
	system time =      16.40 seconds =       0.27 minutes
	total time  =        669 seconds =      11.15 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:48:04 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5416717443026755 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4574741954651633 [Eh]
	 Opposite-Spin Energy      =      -1.1955175667492552 [Eh]
	 Correlation Energy        =      -1.6529917622144186 [Eh]
	 Total Energy              =    -542.1946635065171449 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1524913984883878 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4346210800991062 [Eh]
	 SCS Correlation Energy    =      -1.5871124785874939 [Eh]
	 SCS Total Energy          =    -542.1287842228902036 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:48:09 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   =    1977.79 seconds =      32.96 minutes
	system time =      16.83 seconds =       0.28 minutes
	total time  =        674 seconds =      11.23 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19466350651714)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.049040905139        0.000000000000        0.000000000000
        2     -542.194663506517      -91.379565779351      -91.379565779351

   => 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   -91.379566
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            4.306083034497    -0.379898191366     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13232  B =      0.00695  C =      0.00661 [cm^-1]
  Rotational constants: A =   3966.94730  B =    208.33880  C =    198.19970 [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 2.7787292053E-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:   -30.97020898836730   -3.09702e+01   2.55772e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -169.85512602804073   -1.38885e+02   2.83314e-01 
   @DF-RHF iter   2:  -290.08443458725964   -1.20229e+02   1.58137e-01 DIIS
   @DF-RHF iter   3:  -295.23416442894182   -5.14973e+00   3.20832e-02 DIIS
   @DF-RHF iter   4:  -296.67932435223531   -1.44516e+00   7.78425e-03 DIIS
   @DF-RHF iter   5:  -296.72429264478728   -4.49683e-02   1.43090e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72693834308564   -2.64570e-03   2.07372e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72694065503151   -2.31195e-06   3.55811e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72694065503902   -7.50333e-12   1.98763e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.438190     2Ap    -5.286703     3Ap    -5.286548  
       1App   -5.286426     4Ap    -1.980250     5Ap    -1.980227  
       2App   -1.980109     3App   -1.979939     6Ap    -1.979920  
       7Ap    -0.584709     4App   -0.106234     8Ap    -0.105926  
       9Ap    -0.105197  

    Virtual:                                                              

      10Ap     0.190221    11Ap     0.236230    12Ap     0.280364  
      13Ap     0.332624     5App    0.335359    14Ap     0.352816  
      15Ap     0.409186    16Ap     0.431079    17Ap     0.467777  
       6App    0.500670    18Ap     0.517487    19Ap     0.581157  
      20Ap     0.623528     7App    0.637130    21Ap     0.646921  
      22Ap     0.692545     8App    0.713869    23Ap     0.721627  
      24Ap     0.768716    25Ap     0.796733     9App    0.805777  
      10App    0.823363    26Ap     0.833318    27Ap     0.853137  
      28Ap     0.882888    11App    0.887867    12App    0.888928  
      29Ap     0.889546    30Ap     0.900530    31Ap     0.916987  
      13App    0.977116    32Ap     1.018948    33Ap     1.045152  
      34Ap     1.100681    35Ap     1.188334    36Ap     1.215048  
      37Ap     1.260908    38Ap     1.351217    39Ap     1.403426  
      14App    1.630290    40Ap     1.693580    41Ap     1.766826  
      42Ap     1.795412    43Ap     1.840752    44Ap     1.873330  
      45Ap     1.917028    46Ap     1.990005    15App    2.056976  
      47Ap     2.067232    16App    2.124904    17App    2.162740  
      48Ap     2.167112    49Ap     2.228160    18App    2.260524  
      50Ap     2.282445    19App    2.294554    51Ap     2.330614  
      20App    2.368258    21App    2.379538    52Ap     2.386531  
      53Ap     2.429194    54Ap     2.456099    22App    2.498913  
      55Ap     2.499379    56Ap     2.557743    23App    2.568891  
      57Ap     2.700583    58Ap     2.743651    59Ap     2.764864  
      24App    2.793514    60Ap     2.815429    25App    2.954570  
      61Ap     2.959784    26App    2.964987    62Ap     3.039721  
      63Ap     3.083815    64Ap     3.155541    27App    3.238468  
      65Ap     3.245012    66Ap     3.264283    67Ap     3.324191  
      68Ap     3.378176    69Ap     3.484663    70Ap     3.542909  
      28App    3.566197    71Ap     3.613432    72Ap     3.724967  
      73Ap     4.001098    29App    4.009811    30App    4.037522  
      31App    4.111022    32App    4.155281    33App    4.167301  
      34App    4.210830    35App    4.345549    74Ap     4.352346  
      75Ap     4.394259    36App    4.453075    76Ap     4.463130  
      37App    4.489476    77Ap     4.548574    78Ap     4.720770  
      79Ap     4.859853    80Ap     4.982643    81Ap     5.087860  
      82Ap     5.141913    38App    5.282079    83Ap     5.318154  
      84Ap     5.510210    85Ap     5.952292    86Ap     6.267502  
      87Ap     6.306442    88Ap     6.392068    89Ap     6.447427  
      39App   19.427766    90Ap    19.466139    91Ap    19.547034  
      92Ap    19.584742    93Ap    19.786425    94Ap    26.802987  
      95Ap    26.918760    96Ap    27.007755    97Ap    56.739191  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72694065503902

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2531282982921539
    Two-Electron Energy =                 228.5261876432531380
    Total Energy =                       -296.7269406550390158


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.306083034497    -0.379898191366     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13232  B =      0.00695  C =      0.00661 [cm^-1]
  Rotational constants: A =   3966.94730  B =    208.33880  C =    198.19970 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1683597923E-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:  -296.73142235010397   -2.96731e+02   1.15624e-03 
   @DF-RHF iter   1:  -296.74243185969232   -1.10095e-02   1.56145e-04 
   @DF-RHF iter   2:  -296.74343354538394   -1.00169e-03   4.91663e-05 DIIS
   @DF-RHF iter   3:  -296.74357027114797   -1.36726e-04   1.37090e-05 DIIS
   @DF-RHF iter   4:  -296.74357476540115   -4.49425e-06   4.49557e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74357550405142   -7.38650e-07   3.38046e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357550405119    2.27374e-13   3.02558e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464594     2Ap    -5.312780     1App   -5.312778  
       3Ap    -5.312776     4Ap    -2.006679     2App   -2.006678  
       5Ap    -2.006678     6Ap    -2.006671     3App   -2.006671  
       7Ap    -0.607669     4App   -0.126070     8Ap    -0.126045  
       9Ap    -0.126025  

    Virtual:                                                              

      10Ap     0.130998    11Ap     0.160149    12Ap     0.178078  
       5App    0.182201    13Ap     0.185105    14Ap     0.190051  
      15Ap     0.219057     6App    0.224720    16Ap     0.241246  
      17Ap     0.252603    18Ap     0.263395     7App    0.268739  
      19Ap     0.292324    20Ap     0.308049     8App    0.310052  
      21Ap     0.320950    22Ap     0.326082     9App    0.332470  
      23Ap     0.332991    10App    0.343414    24Ap     0.354942  
      11App    0.372491    25Ap     0.376750    12App    0.379415  
      26Ap     0.383606    27Ap     0.387342    28Ap     0.394154  
      29Ap     0.401451    30Ap     0.421677    13App    0.428019  
      31Ap     0.432141    14App    0.436396    32Ap     0.439632  
      33Ap     0.454459    15App    0.460661    34Ap     0.470016  
      35Ap     0.484549    16App    0.489428    36Ap     0.498223  
      37Ap     0.508710    17App    0.511227    38Ap     0.522263  
      18App    0.541278    39Ap     0.549417    40Ap     0.553439  
      19App    0.557778    41Ap     0.571389    42Ap     0.574089  
      20App    0.581984    21App    0.586833    43Ap     0.596123  
      44Ap     0.607545    45Ap     0.611128    22App    0.623391  
      46Ap     0.631998    47Ap     0.634616    48Ap     0.650252  
      49Ap     0.664130    50Ap     0.672466    23App    0.683735  
      51Ap     0.684726    24App    0.698393    52Ap     0.703355  
      25App    0.719398    53Ap     0.724939    54Ap     0.733600  
      26App    0.735458    55Ap     0.744357    27App    0.750414  
      28App    0.757865    56Ap     0.769843    29App    0.781111  
      57Ap     0.787147    58Ap     0.790627    30App    0.806021  
      59Ap     0.812948    60Ap     0.815402    61Ap     0.836470  
      31App    0.837676    62Ap     0.851597    63Ap     0.866469  
      64Ap     0.874803    65Ap     0.884327    66Ap     0.894899  
      32App    0.917072    67Ap     0.917151    33App    0.924725  
      68Ap     0.953651    69Ap     0.971052    70Ap     1.004041  
      34App    1.006095    71Ap     1.034094    35App    1.034122  
      72Ap     1.057280    73Ap     1.067501    74Ap     1.097153  
      75Ap     1.131876    76Ap     1.142883    36App    1.159964  
      77Ap     1.177520    78Ap     1.233633    79Ap     1.269826  
      80Ap     1.299745    37App    1.345263    81Ap     1.354190  
      82Ap     1.382396    38App    1.387626    83Ap     1.392203  
      39App    1.396278    84Ap     1.397155    85Ap     1.402658  
      40App    1.416390    41App    1.429524    86Ap     1.430647  
      42App    1.438489    87Ap     1.460210    88Ap     1.488390  
      89Ap     1.494884    43App    1.495180    44App    1.507736  
      90Ap     1.515900    45App    1.521963    91Ap     1.526544  
      92Ap     1.532448    46App    1.553053    93Ap     1.555220  
      94Ap     1.570404    95Ap     1.600069    47App    1.616990  
      96Ap     1.618500    97Ap     1.629315    48App    1.649260  
      98Ap     1.667107    49App    1.681604    99Ap     1.683702  
     100Ap     1.689408    50App    1.707614    51App    1.713111  
     101Ap     1.714259   102Ap     1.727652   103Ap     1.734909  
      52App    1.755632   104Ap     1.770323   105Ap     1.775297  
     106Ap     1.792295    53App    1.826954   107Ap     1.829499  
      54App    1.829515   108Ap     1.840750   109Ap     1.865533  
     110Ap     1.888820    55App    1.916497   111Ap     1.924952  
     112Ap     1.936587   113Ap     1.956438    56App    1.967160  
     114Ap     1.969893   115Ap     2.005941    57App    2.033214  
      58App    2.046149   116Ap     2.046821   117Ap     2.069390  
      59App    2.091476   118Ap     2.111709   119Ap     2.141722  
     120Ap     2.171578    60App    2.185905   121Ap     2.193649  
     122Ap     2.230316   123Ap     2.261346    61App    2.262972  
      62App    2.285426   124Ap     2.353274   125Ap     2.427719  
     126Ap     2.462142    63App    2.488512    64App    2.505221  
     127Ap     2.521506   128Ap     2.524659   129Ap     2.583083  
     130Ap     2.615481   131Ap     2.664521    65App    2.712017  
     132Ap     2.731161    66App    2.800243   133Ap     2.817745  
     134Ap     2.922335   135Ap     3.000993   136Ap     3.016222  
     137Ap     3.171778   138Ap     3.206487   139Ap     3.235095  
     140Ap     3.365071   141Ap     3.373826   142Ap     3.575500  
     143Ap     3.628231    67App    3.745603    68App    3.750285  
     144Ap     3.751335    69App    3.753749   145Ap     3.763082  
      70App    3.780340   146Ap     3.788684   147Ap     3.810134  
      71App    3.821122    72App    3.861351   148Ap     3.913304  
      73App    3.927765    74App    3.948035    75App    3.971513  
     149Ap     3.984188    76App    3.986999   150Ap     4.041446  
     151Ap     4.046856    77App    4.057848   152Ap     4.136136  
      78App    4.138239    79App    4.144386   153Ap     4.167541  
     154Ap     4.187163   155Ap     4.254955   156Ap     4.264565  
      80App    4.294949   157Ap     4.325688    81App    4.348944  
     158Ap     4.359465   159Ap     4.375832   160Ap     4.425196  
      82App    4.445016   161Ap     4.481258    83App    4.483392  
      84App    4.506159   162Ap     4.528621   163Ap     4.564162  
      85App    4.598425   164Ap     4.619998   165Ap     4.677338  
      86App    4.700487   166Ap     4.707827   167Ap     4.709602  
      87App    4.710129    88App    4.733950    89App    4.751502  
     168Ap     4.762594   169Ap     4.784297    90App    4.791567  
      91App    4.814295   170Ap     4.830345   171Ap     4.834903  
     172Ap     4.860456    92App    4.883956   173Ap     4.888360  
      93App    4.896975   174Ap     4.905699    94App    4.929298  
      95App    4.948425   175Ap     4.952014    96App    4.969599  
     176Ap     4.979123    97App    4.983898   177Ap     5.001390  
      98App    5.008315   178Ap     5.015868    99App    5.021181  
     179Ap     5.059458   180Ap     5.069864   181Ap     5.111409  
     182Ap     5.131492   100App    5.131741   183Ap     5.145663  
     101App    5.147605   184Ap     5.212438   185Ap     5.223797  
     102App    5.238690   186Ap     5.253677   187Ap     5.296090  
     188Ap     5.298293   103App    5.362563   189Ap     5.371549  
     190Ap     5.418728   191Ap     5.449329   192Ap     5.528982  
     193Ap     5.541558   104App    5.557104   194Ap     5.558033  
     195Ap     5.604551   196Ap     5.608241   197Ap     5.671606  
     198Ap     5.748190   199Ap     5.854761   200Ap     5.904286  
     201Ap     5.923741   202Ap     5.985788   203Ap     6.018434  
     105App    6.042941   204Ap     6.122167   106App    6.154361  
     205Ap     6.269472   107App    6.289907   206Ap     6.293184  
     108App    6.378707   109App    6.427015   207Ap     6.434646  
     110App    6.514807   208Ap     6.528399   111App    6.533065  
     112App    6.585209   209Ap     6.609679   113App    6.662078  
     210Ap     6.690316   114App    6.822133   211Ap     6.827291  
     115App    6.852351   212Ap     6.865261   213Ap     7.004708  
     214Ap     7.045447   116App    7.130322   215Ap     7.201021  
     216Ap     7.207549   117App    7.258690   118App    7.353386  
     217Ap     7.361612   119App    7.415192   120App    7.453257  
     121App    7.473307   122App    7.483156   218Ap     7.528966  
     123App    7.579992   124App    7.622572   219Ap     7.666235  
     220Ap     7.727050   125App    7.827091   221Ap     7.893598  
     126App    7.960240   222Ap     8.018228   223Ap     8.036295  
     224Ap     8.124069   225Ap     8.164217   226Ap     8.241056  
     227Ap     8.407126   228Ap     8.454809   229Ap     8.741129  
     230Ap     8.772668   231Ap     8.901498   232Ap     8.910439  
     233Ap     9.031529   234Ap     9.480049   235Ap     9.527140  
     236Ap     9.572469   237Ap     9.670422   238Ap     9.869898  
     239Ap     9.932059   240Ap    11.550940   241Ap    11.734231  
     242Ap    15.000276   243Ap    15.068840   244Ap    15.424528  
     127App   35.502132   245Ap    35.534027   246Ap    35.701802  
     247Ap    43.990221   248Ap    67.451061   249Ap    67.633657  
     250Ap    94.750135   251Ap    94.862404   252Ap    95.326262  
     253Ap   119.014340  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357550405119

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6429197275907654
    Two-Electron Energy =                 227.8993442235395719
    Total Energy =                       -296.7435755040511935



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:   203.4329      Y:   -17.9476      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -211.5715      Y:    18.6654      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.1386      Y:     0.7178      Z:     0.0000     Total:     8.1702

  Dipole Moment: [D]
     X:   -20.6863      Y:     1.8245      Z:     0.0000     Total:    20.7666


*** tstop() called on g1 at Wed Mar 13 12:48:40 2019
Module time:
	user time   =      89.45 seconds =       1.49 minutes
	system time =       0.28 seconds =       0.00 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =    2067.64 seconds =      34.46 minutes
	system time =      17.11 seconds =       0.29 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: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7435755040511935 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2124278640055546 [Eh]
	 Opposite-Spin Energy      =      -0.3825437896085957 [Eh]
	 Correlation Energy        =      -0.5949716536141503 [Eh]
	 Total Energy              =    -297.3385471576653458 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708092880018515 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4590525475303148 [Eh]
	 SCS Correlation Energy    =      -0.5298618355321664 [Eh]
	 SCS Total Energy          =    -297.2734373395833813 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:48:44 2019
Module time:
	user time   =       9.59 seconds =       0.16 minutes
	system time =       0.28 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2077.23 seconds =      34.62 minutes
	system time =      17.39 seconds =       0.29 minutes
	total time  =        709 seconds =      11.82 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33854715766535)

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


*** tstart() called on g1
*** at Wed Mar 13 12:48:44 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       
    ------------   -----------------  -----------------  -----------------  -----------------
         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)           4.306083034497    -0.379898191366     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13232  B =      0.00695  C =      0.00661 [cm^-1]
  Rotational constants: A =   3966.94730  B =    208.33880  C =    198.19970 [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 2.7787292053E-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:  -241.09070219714337   -2.41091e+02   8.27025e-02 
   @DF-RHF iter   1:  -243.22976230068991   -2.13906e+00   1.04193e-02 
   @DF-RHF iter   2:  -243.36123663179049   -1.31474e-01   4.24583e-03 DIIS
   @DF-RHF iter   3:  -243.38514959028765   -2.39130e-02   1.01183e-03 DIIS
   @DF-RHF iter   4:  -243.38741853890366   -2.26895e-03   2.55755e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38759513470683   -1.76596e-04   8.18736e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38759513655253   -1.84571e-09   4.55037e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793850     2Ap   -15.792274     3Ap   -15.791999  
       4Ap   -11.601107     5Ap   -11.447526     6Ap    -1.525454  
       7Ap    -1.389835     8Ap    -1.375728     9Ap    -1.136067  
      10Ap    -1.037882    11Ap    -0.979970    12Ap    -0.940650  
      13Ap    -0.865179    14Ap    -0.861596     1App   -0.827947  
      15Ap    -0.801270     2App   -0.746794    16Ap    -0.727888  
       3App   -0.623850     4App   -0.594393  

    Virtual:                                                              

      17Ap    -0.029830     5App    0.006617    18Ap     0.008119  
      19Ap     0.023670    20Ap     0.046324    21Ap     0.075357  
      22Ap     0.096102    23Ap     0.111535     6App    0.116467  
      24Ap     0.121787     7App    0.135888    25Ap     0.168271  
      26Ap     0.180040    27Ap     0.223304    28Ap     0.282726  
      29Ap     0.317357    30Ap     0.334447    31Ap     0.372479  
       8App    0.470574    32Ap     0.496250    33Ap     0.521551  
       9App    0.533855    34Ap     0.544624    35Ap     0.568435  
      36Ap     0.576083    37Ap     0.697089    38Ap     0.712498  
      10App    0.723518    39Ap     0.725901    40Ap     0.742080  
      41Ap     0.775356    11App    0.817639    42Ap     0.821929  
      12App    0.838999    43Ap     0.854620    44Ap     0.881036  
      45Ap     0.893641    13App    0.918684    46Ap     0.932322  
      47Ap     0.941490    14App    0.949662    48Ap     0.950513  
      15App    0.952013    49Ap     0.980480    16App    1.055008  
      50Ap     1.068341    51Ap     1.092267    52Ap     1.099976  
      53Ap     1.124606    54Ap     1.194478    17App    1.222553  
      55Ap     1.257973    18App    1.288554    19App    1.300213  
      56Ap     1.303027    20App    1.378137    21App    1.399003  
      57Ap     1.410579    58Ap     1.438113    59Ap     1.523604  
      22App    1.618352    23App    1.666926    60Ap     1.745775  
      61Ap     1.791516    24App    1.849643    62Ap     1.886098  
      25App    1.891329    63Ap     1.933469    26App    1.939939  
      64Ap     1.952509    65Ap     1.976751    66Ap     2.001763  
      67Ap     2.013412    27App    2.066165    68Ap     2.099966  
      69Ap     2.117488    70Ap     2.165760    71Ap     2.272584  
      72Ap     2.333139    73Ap     2.417588    28App    2.423907  
      74Ap     2.433938    75Ap     2.502162    76Ap     2.580100  
      29App    2.595630    77Ap     2.637736    30App    2.653032  
      31App    2.686303    32App    2.778609    78Ap     2.805921  
      33App    2.927588    34App    2.973118    79Ap     3.070849  
      35App    3.115652    80Ap     3.138625    81Ap     3.176546  
      82Ap     3.182525    83Ap     3.261433    84Ap     3.342370  
      85Ap     3.389899    86Ap     3.440577    87Ap     3.811240  
      88Ap     3.876938    36App    7.699371    89Ap     7.716651  
      90Ap     7.759313    91Ap     9.186594    37App   10.129008  
      38App   10.129754    92Ap    10.130079    93Ap    10.142362  
      94Ap    10.250303    39App   53.916911    95Ap    53.991084  
      96Ap    54.193423    97Ap   128.458967  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38759513655253

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9387398997700984
    Two-Electron Energy =                 266.1081128788902106
    Total Energy =                       -243.3875951365525339


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           4.306083034497    -0.379898191366     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13232  B =      0.00695  C =      0.00661 [cm^-1]
  Rotational constants: A =   3966.94730  B =    208.33880  C =    198.19970 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1683597923E-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:  -243.52185848886768   -2.43522e+02   1.33826e-02 
   @DF-RHF iter   1:  -243.66291520262359   -1.41057e-01   4.22773e-04 
   @DF-RHF iter   2:  -243.66384583625836   -9.30634e-04   7.47911e-05 DIIS
   @DF-RHF iter   3:  -243.66390895230512   -6.31160e-05   2.75866e-05 DIIS
   @DF-RHF iter   4:  -243.66391836752098   -9.41522e-06   7.05890e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391937547746   -1.00796e-06   1.52386e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391937547763   -1.70530e-13   8.28965e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789507     2Ap   -15.789430     3Ap   -15.787251  
       4Ap   -11.595731     5Ap   -11.440126     6Ap    -1.535202  
       7Ap    -1.400463     8Ap    -1.387146     9Ap    -1.142970  
      10Ap    -1.041994    11Ap    -0.976961    12Ap    -0.938345  
      13Ap    -0.861698    14Ap    -0.858975     1App   -0.826237  
      15Ap    -0.797588     2App   -0.745549    16Ap    -0.727183  
       3App   -0.622279     4App   -0.592858  

    Virtual:                                                              

      17Ap    -0.084298    18Ap    -0.058757    19Ap    -0.056838  
       5App   -0.048551    20Ap    -0.033361    21Ap    -0.030116  
      22Ap    -0.011460     6App   -0.010959    23Ap    -0.009092  
      24Ap     0.015209     7App    0.019989    25Ap     0.039602  
      26Ap     0.045169    27Ap     0.050707     8App    0.051972  
      28Ap     0.060446     9App    0.062219    10App    0.064003  
      29Ap     0.075182    30Ap     0.092259    31Ap     0.098433  
      11App    0.101402    12App    0.114004    32Ap     0.119422  
      13App    0.125958    33Ap     0.126755    34Ap     0.134452  
      35Ap     0.135182    14App    0.148411    36Ap     0.152576  
      37Ap     0.157846    38Ap     0.167653    15App    0.178641  
      39Ap     0.181392    16App    0.186790    40Ap     0.198861  
      41Ap     0.202630    42Ap     0.212116    17App    0.220456  
      43Ap     0.225479    18App    0.230969    44Ap     0.234406  
      45Ap     0.242013    46Ap     0.256717    19App    0.257042  
      47Ap     0.260490    48Ap     0.276353    49Ap     0.284632  
      20App    0.288045    50Ap     0.301512    51Ap     0.303918  
      52Ap     0.319896    21App    0.325073    53Ap     0.329402  
      22App    0.330887    23App    0.338711    54Ap     0.339955  
      55Ap     0.361164    56Ap     0.366279    57Ap     0.381958  
      58Ap     0.393203    59Ap     0.404364    24App    0.411667  
      60Ap     0.415977    25App    0.417217    61Ap     0.424957  
      62Ap     0.435308    26App    0.444380    63Ap     0.451871  
      64Ap     0.455855    65Ap     0.478683    27App    0.481375  
      66Ap     0.483132    67Ap     0.509986    68Ap     0.523931  
      28App    0.533126    69Ap     0.544220    29App    0.553087  
      70Ap     0.562771    30App    0.564718    71Ap     0.568794  
      31App    0.572700    72Ap     0.587291    32App    0.588438  
      33App    0.614194    73Ap     0.618484    74Ap     0.636345  
      34App    0.637894    75Ap     0.642176    35App    0.666096  
      76Ap     0.669372    77Ap     0.675406    78Ap     0.703901  
      79Ap     0.720104    80Ap     0.740051    36App    0.741636  
      81Ap     0.759159    82Ap     0.762348    37App    0.781323  
      83Ap     0.782643    38App    0.787879    84Ap     0.789157  
      85Ap     0.814352    86Ap     0.821353    87Ap     0.857736  
      88Ap     0.862923    89Ap     0.895563    90Ap     0.901960  
      39App    0.927883    91Ap     0.960352    40App    0.961577  
      92Ap     0.982011    93Ap     0.994152    41App    0.999922  
      94Ap     1.004532    95Ap     1.029940    96Ap     1.038018  
      97Ap     1.053593    42App    1.058763    43App    1.066857  
      98Ap     1.085663    44App    1.089524    99Ap     1.128542  
      45App    1.130646   100Ap     1.151927   101Ap     1.175468  
      46App    1.175832    47App    1.205085   102Ap     1.210038  
     103Ap     1.234295    48App    1.253050   104Ap     1.286488  
      49App    1.298501   105Ap     1.300686   106Ap     1.306875  
     107Ap     1.340250   108Ap     1.371218   109Ap     1.378912  
      50App    1.379602   110Ap     1.426643   111Ap     1.458150  
     112Ap     1.470887   113Ap     1.490650    51App    1.506982  
     114Ap     1.540061    52App    1.554143   115Ap     1.568587  
     116Ap     1.603069   117Ap     1.620160    53App    1.641862  
     118Ap     1.645172   119Ap     1.672788    54App    1.678029  
      55App    1.723174   120Ap     1.738397    56App    1.830860  
      57App    1.843566   121Ap     1.844663   122Ap     1.850758  
      58App    1.852433    59App    1.859073   123Ap     1.868242  
      60App    1.894525   124Ap     1.899184   125Ap     1.910115  
      61App    1.917694   126Ap     1.941431   127Ap     1.956379  
     128Ap     1.962964    62App    1.980291   129Ap     1.997570  
     130Ap     2.015660   131Ap     2.025108   132Ap     2.036642  
     133Ap     2.099552   134Ap     2.140556    63App    2.163537  
      64App    2.180282   135Ap     2.200734    65App    2.234539  
     136Ap     2.268793   137Ap     2.279470   138Ap     2.343542  
     139Ap     2.362584   140Ap     2.392160   141Ap     2.412670  
     142Ap     2.488329    66App    2.550764   143Ap     2.565483  
      67App    2.612601   144Ap     2.671618    68App    2.692541  
     145Ap     2.759840   146Ap     2.807008   147Ap     2.842880  
     148Ap     2.885237    69App    2.885647   149Ap     2.935456  
     150Ap     2.960728    70App    2.992489    71App    3.003712  
     151Ap     3.031538   152Ap     3.042202   153Ap     3.054077  
      72App    3.066996   154Ap     3.072005    73App    3.146037  
      74App    3.159397   155Ap     3.184051    75App    3.186338  
     156Ap     3.221650   157Ap     3.264313   158Ap     3.283111  
      76App    3.284194   159Ap     3.290910    77App    3.299033  
      78App    3.304698   160Ap     3.330337    79App    3.331841  
     161Ap     3.351135    80App    3.353099   162Ap     3.369263  
     163Ap     3.420350   164Ap     3.446135   165Ap     3.483448  
      81App    3.487099    82App    3.522178   166Ap     3.556809  
     167Ap     3.578194   168Ap     3.590773    83App    3.595561  
      84App    3.629414   169Ap     3.656692    85App    3.661094  
     170Ap     3.671403   171Ap     3.697645    86App    3.737694  
     172Ap     3.755786   173Ap     3.808486    87App    3.824211  
     174Ap     3.878021    88App    3.902625    89App    3.933491  
     175Ap     3.937106   176Ap     3.945558    90App    4.019769  
     177Ap     4.034246    91App    4.043596   178Ap     4.058929  
     179Ap     4.099111    92App    4.126203   180Ap     4.145831  
      93App    4.180048    94App    4.206521   181Ap     4.206617  
      95App    4.218485   182Ap     4.233925    96App    4.239526  
     183Ap     4.242843   184Ap     4.273678    97App    4.288245  
     185Ap     4.303002   186Ap     4.329522    98App    4.351146  
     187Ap     4.359584    99App    4.389872   188Ap     4.430875  
     189Ap     4.446197   100App    4.458537   190Ap     4.478825  
     191Ap     4.511977   192Ap     4.538633   193Ap     4.577064  
     194Ap     4.588289   195Ap     4.611651   196Ap     4.636685  
     101App    4.672073   197Ap     4.728385   198Ap     4.822827  
     199Ap     4.881871   200Ap     4.924476   201Ap     4.942101  
     202Ap     4.950073   102App    4.967628   103App    4.981001  
     104App    5.021188   203Ap     5.025956   204Ap     5.041338  
     105App    5.056105   106App    5.074708   205Ap     5.125959  
     107App    5.146942   108App    5.202412   206Ap     5.245565  
     109App    5.273237   207Ap     5.281463   208Ap     5.341866  
     209Ap     5.388322   110App    5.393452   111App    5.407204  
     210Ap     5.460646   211Ap     5.504198   112App    5.515896  
     212Ap     5.560296   113App    5.572924   213Ap     5.574727  
     114App    5.612725   214Ap     5.637682   215Ap     5.678110  
     115App    5.744221   216Ap     5.789440   116App    5.795500  
     217Ap     5.823345   117App    5.853226   118App    5.867326  
     218Ap     5.898431   219Ap     5.942186   220Ap     5.998268  
     119App    6.012859   221Ap     6.045502   120App    6.085601  
     222Ap     6.110422   223Ap     6.150587   224Ap     6.172744  
     225Ap     6.321814   226Ap     6.443491   227Ap     6.606865  
     228Ap     6.740600   229Ap     6.825886   230Ap     6.981226  
     231Ap     7.062847   232Ap     7.148197   233Ap     7.167024  
     234Ap     7.327176   121App   10.010524   235Ap    10.045760  
     122App   10.063680   236Ap    10.065182   123App   10.065401  
     237Ap    10.078916   124App   10.083483   238Ap    10.106581  
     239Ap    10.115454   240Ap    10.317584   125App   12.544367  
     241Ap    12.562134   126App   12.575889   242Ap    12.638062  
     243Ap    12.650713   244Ap    17.137235   245Ap    24.429907  
     246Ap    24.740669   247Ap    34.023084   248Ap    34.097954  
     249Ap    34.551017   127App   84.000415   250Ap    84.037842  
     251Ap    84.229493   252Ap    88.371007   253Ap   289.089951  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391937547763

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4989135230334796
    Two-Electron Energy =                 266.3919622632284927
    Total Energy =                       -243.6639193754776329



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:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0249      Y:     1.4306      Z:     0.0000     Total:     1.4309


*** tstop() called on g1 at Wed Mar 13 12:49:19 2019
Module time:
	user time   =      99.93 seconds =       1.67 minutes
	system time =       0.48 seconds =       0.01 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =    2177.17 seconds =      36.29 minutes
	system time =      17.87 seconds =       0.30 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: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639193754776329 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393104887011838 [Eh]
	 Opposite-Spin Energy      =      -0.8068518055005561 [Eh]
	 Correlation Energy        =      -1.0461622942017399 [Eh]
	 Total Energy              =    -244.7100816696793686 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797701629003946 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682221666006673 [Eh]
	 SCS Correlation Energy    =      -1.0479923295010618 [Eh]
	 SCS Total Energy          =    -244.7119117049786894 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:49:24 2019
Module time:
	user time   =      10.67 seconds =       0.18 minutes
	system time =       0.31 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2187.84 seconds =      36.46 minutes
	system time =      18.18 seconds =       0.30 minutes
	total time  =        749 seconds =      12.48 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71008166967937)

   ==> 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            4.306083034497    -0.379898191366     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13232  B =      0.00695  C =      0.00661 [cm^-1]
  Rotational constants: A =   3966.94730  B =    208.33880  C =    198.19970 [MHz]
  Nuclear repulsion =  315.890059538671665

  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 2.7787292053E-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:  -288.42050006877207   -2.88421e+02   2.62182e-01 
   @DF-RHF iter   1:  -429.83001545118253   -1.41410e+02   2.51164e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -419.62953394560020    1.02005e+01   2.12212e-01 DIIS
   @DF-RHF iter   3:  -507.82490203021376   -8.81954e+01   1.10149e-01 DIIS
   @DF-RHF iter   4:  -446.50589677585589    6.13190e+01   1.10575e-01 DIIS
   @DF-RHF iter   5:  -522.56479334644837   -7.60589e+01   5.88498e-02 DIIS
   @DF-RHF iter   6:  -539.80747078123841   -1.72427e+01   1.47618e-02 DIIS
   @DF-RHF iter   7:  -540.20554233142252   -3.98072e-01   5.18367e-03 DIIS
   @DF-RHF iter   8:  -540.23606618710653   -3.05239e-02   2.58971e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.24993869541333   -1.38725e-02   7.33637e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.24995830972898   -1.96143e-05   1.68060e-07 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.24995830980492   -7.59428e-11   7.86434e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.675008     2Ap   -15.655515     3Ap   -15.638775  
       4Ap   -11.466019     5Ap   -11.321136     6Ap    -7.582366  
       7Ap    -5.431862     8Ap    -5.430475     1App   -5.429896  
       9Ap    -2.125621    10Ap    -2.125245     2App   -2.124639  
       3App   -2.123259    11Ap    -2.123212    12Ap    -1.391505  
      13Ap    -1.251704    14Ap    -1.246347    15Ap    -1.004001  
      16Ap    -0.907036    17Ap    -0.846810    18Ap    -0.809786  
      19Ap    -0.740887    20Ap    -0.733036    21Ap    -0.720557  
       4App   -0.695065    22Ap    -0.663429     5App   -0.621817  
      23Ap    -0.597342     6App   -0.501047     7App   -0.451603  
      24Ap    -0.256490    25Ap    -0.247671     8App   -0.245571  

    Virtual:                                                              

      26Ap     0.101729    27Ap     0.135661     9App    0.137660  
      28Ap     0.173226    29Ap     0.199308    30Ap     0.220051  
      10App    0.227105    31Ap     0.237921    32Ap     0.265117  
      33Ap     0.342989    34Ap     0.351738    35Ap     0.445505  
      36Ap     0.457747    37Ap     0.496241    38Ap     0.572133  
      11App    0.596830    39Ap     0.618620    40Ap     0.650413  
      12App    0.661478    41Ap     0.675772    13App    0.685619  
      42Ap     0.687220    43Ap     0.699880    44Ap     0.704662  
      45Ap     0.720068    14App    0.742674    46Ap     0.748298  
      15App    0.748644    47Ap     0.751154    48Ap     0.816438  
      49Ap     0.832160    16App    0.843749    50Ap     0.862338  
      51Ap     0.881902    52Ap     0.892324    53Ap     0.917671  
      17App    0.939391    18App    0.970183    54Ap     0.974820  
      55Ap     1.020375    56Ap     1.051736    19App    1.073825  
      57Ap     1.081457    58Ap     1.197710    59Ap     1.244413  
      60Ap     1.302035    61Ap     1.333034    20App    1.355976  
      21App    1.408122    22App    1.432335    62Ap     1.438174  
      23App    1.510138    24App    1.538717    63Ap     1.545198  
      64Ap     1.564936    65Ap     1.656803    25App    1.739811  
      26App    1.807053    66Ap     1.869730    67Ap     1.920614  
      27App    1.975845    68Ap     2.015220    28App    2.018434  
      69Ap     2.057043    29App    2.068816    70Ap     2.085095  
      71Ap     2.110894    72Ap     2.136993    73Ap     2.140662  
      30App    2.199964    74Ap     2.229485    75Ap     2.264985  
      76Ap     2.299458    77Ap     2.408601    78Ap     2.472578  
      79Ap     2.551712    80Ap     2.554703    31App    2.557660  
      81Ap     2.630885    82Ap     2.716282    32App    2.730880  
      83Ap     2.768676    33App    2.783725    34App    2.811436  
      35App    2.914946    84Ap     2.934219    36App    3.058106  
      37App    3.108509    85Ap     3.202076    38App    3.244141  
      86Ap     3.272997    87Ap     3.311481    88Ap     3.317003  
      89Ap     3.393432    90Ap     3.473164    91Ap     3.517348  
      92Ap     3.583696    93Ap     3.951814    94Ap     4.008000  
      39App   19.284685    95Ap    19.326555    96Ap    19.439342  
      97Ap    56.595320  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.24995830980492

   => Energetics <=

    Nuclear Repulsion Energy =            315.8900595386716645
    One-Electron Energy =               -1475.9105692057996748
    Two-Electron Energy =                 619.7705513573230292
    Total Energy =                       -540.2499583098049243


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.306083034497    -0.379898191366     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13232  B =      0.00695  C =      0.00661 [cm^-1]
  Rotational constants: A =   3966.94730  B =    208.33880  C =    198.19970 [MHz]
  Nuclear repulsion =  315.890059538671665

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1683597923E-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:  -540.38888060860052   -5.40389e+02   1.34379e-02 
   @DF-RHF iter   1:  -540.53888422959176   -1.50004e-01   4.44944e-04 
   @DF-RHF iter   2:  -540.54045806980196   -1.57384e-03   8.80250e-05 DIIS
   @DF-RHF iter   3:  -540.54059558404799   -1.37514e-04   3.62049e-05 DIIS
   @DF-RHF iter   4:  -540.54061549226333   -1.99082e-05   1.04078e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.54061925404812   -3.76178e-06   8.95974e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.54061925405028   -2.16005e-12   9.86621e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.670301     2Ap   -15.652041     3Ap   -15.638343  
       4Ap   -11.461311     5Ap   -11.313782     6Ap    -7.599683  
       7Ap    -5.448279     8Ap    -5.447804     1App   -5.447563  
       9Ap    -2.142361    10Ap    -2.142189     2App   -2.141895  
       3App   -2.141345    11Ap    -2.141324    12Ap    -1.402078  
      13Ap    -1.263502    14Ap    -1.258218    15Ap    -1.011468  
      16Ap    -0.911386    17Ap    -0.844969    18Ap    -0.808028  
      19Ap    -0.750241    20Ap    -0.732118    21Ap    -0.722882  
       4App   -0.693925    22Ap    -0.660702     5App   -0.620301  
      23Ap    -0.596881     6App   -0.499217     7App   -0.451371  
      24Ap    -0.270765    25Ap    -0.261870     8App   -0.259635  

    Virtual:                                                              

      26Ap     0.021089    27Ap     0.050091    28Ap     0.070041  
       9App    0.086570    29Ap     0.087930    30Ap     0.092463  
      31Ap     0.099620    10App    0.111702    32Ap     0.118992  
      11App    0.119062    33Ap     0.134213    34Ap     0.158796  
      12App    0.165204    35Ap     0.166970    36Ap     0.178979  
      13App    0.185146    37Ap     0.191644    14App    0.200982  
      38Ap     0.210937    15App    0.215686    39Ap     0.223749  
      16App    0.238337    40Ap     0.238890    41Ap     0.252737  
      42Ap     0.256665    43Ap     0.262072    17App    0.264609  
      44Ap     0.274128    45Ap     0.283021    46Ap     0.290901  
      18App    0.295167    47Ap     0.305391    19App    0.307939  
      48Ap     0.312421    49Ap     0.327392    50Ap     0.331973  
      20App    0.335348    51Ap     0.346856    21App    0.350326  
      52Ap     0.361310    53Ap     0.362948    22App    0.370172  
      54Ap     0.374851    55Ap     0.387142    23App    0.395569  
      56Ap     0.400996    57Ap     0.413300    58Ap     0.414049  
      24App    0.433836    59Ap     0.442151    25App    0.442156  
      60Ap     0.445258    26App    0.454174    27App    0.458669  
      61Ap     0.462192    62Ap     0.472164    63Ap     0.484485  
      64Ap     0.496443    65Ap     0.503265    66Ap     0.519346  
      67Ap     0.521497    28App    0.523627    29App    0.535644  
      68Ap     0.539345    69Ap     0.540367    30App    0.558009  
      70Ap     0.563760    71Ap     0.570261    72Ap     0.581014  
      73Ap     0.590041    31App    0.594652    74Ap     0.597441  
      75Ap     0.604644    32App    0.605621    76Ap     0.618771  
      33App    0.635840    34App    0.659089    77Ap     0.663638  
      78Ap     0.676386    79Ap     0.682442    35App    0.689636  
      80Ap     0.691022    36App    0.709471    81Ap     0.722893  
      82Ap     0.737539    37App    0.740988    83Ap     0.764470  
      38App    0.785898    84Ap     0.808483    85Ap     0.811781  
      86Ap     0.846330    87Ap     0.852901    39App    0.863594  
      88Ap     0.885486    89Ap     0.893240    40App    0.900387  
      90Ap     0.904909    41App    0.917626    91Ap     0.923211  
      92Ap     0.938916    93Ap     0.969942    94Ap     0.976331  
      95Ap     1.019133    96Ap     1.032658    42App    1.049012  
      97Ap     1.077576    43App    1.084785    98Ap     1.089176  
      99Ap     1.110703   100Ap     1.116830    44App    1.124447  
     101Ap     1.145456   102Ap     1.152361   103Ap     1.174448  
      45App    1.181713    46App    1.188356   104Ap     1.199471  
     105Ap     1.210294   106Ap     1.225381    47App    1.226503  
      48App    1.247259   107Ap     1.255768    49App    1.256039  
     108Ap     1.259966    50App    1.261336   109Ap     1.284160  
      51App    1.289561   110Ap     1.303228    52App    1.316482  
     111Ap     1.324684   112Ap     1.330288    53App    1.335489  
     113Ap     1.343926    54App    1.385592   114Ap     1.421912  
     115Ap     1.424517    55App    1.444009   116Ap     1.454408  
     117Ap     1.488266   118Ap     1.500487    56App    1.511140  
     119Ap     1.511841   120Ap     1.560984    57App    1.573991  
     121Ap     1.582051   122Ap     1.591887   123Ap     1.625466  
     124Ap     1.634068    58App    1.636457   125Ap     1.673782  
      59App    1.681628   126Ap     1.695984   127Ap     1.732397  
     128Ap     1.744037    60App    1.764695   129Ap     1.769835  
     130Ap     1.808664    61App    1.813299   131Ap     1.851657  
      62App    1.852467    63App    1.901650   132Ap     1.913144  
     133Ap     1.923137    64App    1.931627   134Ap     1.986556  
      65App    1.988395   135Ap     2.020567    66App    2.024058  
     136Ap     2.055942   137Ap     2.075998    67App    2.115656  
     138Ap     2.116573   139Ap     2.126637   140Ap     2.139435  
     141Ap     2.152586   142Ap     2.212124   143Ap     2.246128  
      68App    2.318255   144Ap     2.403094   145Ap     2.457481  
     146Ap     2.521209   147Ap     2.540951   148Ap     2.598435  
      69App    2.676172   149Ap     2.702785    70App    2.738002  
     150Ap     2.793242    71App    2.831675   151Ap     2.880849  
     152Ap     2.930118   153Ap     2.968986    72App    3.010116  
     154Ap     3.013138   155Ap     3.067793   156Ap     3.088141  
      73App    3.116911    74App    3.132015   157Ap     3.145441  
     158Ap     3.165348   159Ap     3.183393    75App    3.199121  
     160Ap     3.201927    76App    3.271007    77App    3.284628  
     161Ap     3.298999    78App    3.323425   162Ap     3.349103  
     163Ap     3.376694   164Ap     3.407932    79App    3.411339  
     165Ap     3.415450    80App    3.428791    81App    3.435561  
     166Ap     3.443632    82App    3.457915   167Ap     3.475002  
      83App    3.484027   168Ap     3.493742   169Ap     3.549748  
     170Ap     3.566739    84App    3.609394    85App    3.616441  
     171Ap     3.617489    86App    3.618282   172Ap     3.619230  
     173Ap     3.639662    87App    3.642674    88App    3.650388  
     174Ap     3.664867   175Ap     3.687244   176Ap     3.710693  
      89App    3.727049   177Ap     3.727641   178Ap     3.746463  
      90App    3.757506    91App    3.793117   179Ap     3.804374  
     180Ap     3.828796   181Ap     3.837583    92App    3.886896  
     182Ap     3.906564   183Ap     3.949700    93App    3.957596  
     184Ap     4.005726    94App    4.024817   185Ap     4.064815  
      95App    4.073216   186Ap     4.079701    96App    4.147790  
     187Ap     4.162535    97App    4.172676   188Ap     4.195556  
     189Ap     4.236067    98App    4.269274   190Ap     4.275957  
      99App    4.305755   100App    4.328013   191Ap     4.345199  
     192Ap     4.360752   101App    4.361298   102App    4.368095  
     193Ap     4.387538   194Ap     4.403284   103App    4.418586  
     195Ap     4.444418   104App    4.477612   196Ap     4.485077  
     105App    4.529339   197Ap     4.556982   198Ap     4.568507  
     106App    4.587967   199Ap     4.614897   200Ap     4.637666  
     201Ap     4.670465   202Ap     4.711337   203Ap     4.717774  
     204Ap     4.746645   205Ap     4.772930   107App    4.800617  
     206Ap     4.865117   207Ap     4.949806   208Ap     5.016312  
     209Ap     5.045966   210Ap     5.067517   211Ap     5.076984  
     108App    5.100961   109App    5.102524   212Ap     5.116544  
     110App    5.147179   213Ap     5.164915   111App    5.195156  
     214Ap     5.195421   112App    5.208152   215Ap     5.271874  
     113App    5.277673   114App    5.334150   216Ap     5.375571  
     217Ap     5.405460   115App    5.406991   218Ap     5.478618  
     219Ap     5.516902   116App    5.525463   117App    5.536653  
     220Ap     5.593620   221Ap     5.638075   118App    5.651835  
     222Ap     5.691405   119App    5.698074   223Ap     5.702322  
     120App    5.749406   224Ap     5.766435   225Ap     5.812402  
     121App    5.871913   226Ap     5.919405   122App    5.923197  
     227Ap     5.957792   123App    5.978010   124App    6.000686  
     228Ap     6.023691   229Ap     6.076645   230Ap     6.140648  
     125App    6.150246   231Ap     6.178804   126App    6.220990  
     232Ap     6.244853   233Ap     6.287244   234Ap     6.299299  
     235Ap     6.457221   236Ap     6.588129   237Ap     6.742930  
     238Ap     6.871305   239Ap     6.959776   240Ap     7.114760  
     241Ap     7.194278   242Ap     7.291410   243Ap     7.297212  
     244Ap     7.464635   245Ap    24.563898   246Ap    24.867272  
     247Ap    34.148378   248Ap    34.239130   249Ap    34.687272  
     127App   35.367355   250Ap    35.399156   251Ap    35.568092  
     252Ap    43.855295   253Ap   118.879349  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.54061925405028

   => Energetics <=

    Nuclear Repulsion Energy =            315.8900595386716645
    One-Electron Energy =               -1476.0458025880891455
    Two-Electron Energy =                 619.6151237953671398
    Total Energy =                       -540.5406192540502843



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:   203.4329      Y:   -17.9476      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -209.9520      Y:    19.0424      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.5190      Y:     1.0948      Z:     0.0000     Total:     6.6103

  Dipole Moment: [D]
     X:   -16.5697      Y:     2.7827      Z:     0.0000     Total:    16.8018


*** tstop() called on g1 at Wed Mar 13 12:49:58 2019
Module time:
	user time   =     101.31 seconds =       1.69 minutes
	system time =       1.03 seconds =       0.02 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    2289.16 seconds =      38.15 minutes
	system time =      19.21 seconds =       0.32 minutes
	total time  =        783 seconds =      13.05 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:49:58 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5406192540502843 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4567067662443473 [Eh]
	 Opposite-Spin Energy      =      -1.1945430666571759 [Eh]
	 Correlation Energy        =      -1.6512498329015233 [Eh]
	 Total Energy              =    -542.1918690869517832 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1522355887481158 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4334516799886110 [Eh]
	 SCS Correlation Energy    =      -1.5856872687367267 [Eh]
	 SCS Total Energy          =    -542.1263065227869902 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:50:03 2019
Module time:
	user time   =      14.23 seconds =       0.24 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2303.39 seconds =      38.39 minutes
	system time =      19.67 seconds =       0.33 minutes
	total time  =        788 seconds =      13.13 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.19186908695178)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.048628827345        0.000000000000        0.000000000000
        2     -542.191869086952      -89.884623685902      -89.884623685902

   => 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   -89.884624
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 12:50:04 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            4.405855074285    -0.373149852573     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13226  B =      0.00665  C =      0.00634 [cm^-1]
  Rotational constants: A =   3965.07223  B =    199.33250  C =    190.02719 [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 2.7792144804E-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:   -30.96802105292316   -3.09680e+01   2.56329e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -169.23331949248174   -1.38265e+02   2.75994e-01 
   @DF-RHF iter   2:  -290.09075960265267   -1.20857e+02   1.55451e-01 DIIS
   @DF-RHF iter   3:  -295.22744506291843   -5.13669e+00   3.21644e-02 DIIS
   @DF-RHF iter   4:  -296.67869403795032   -1.45125e+00   7.82396e-03 DIIS
   @DF-RHF iter   5:  -296.72417542160849   -4.54814e-02   1.41931e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72686927653314   -2.69385e-03   2.12323e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72687166360464   -2.38707e-06   3.67031e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72687166361266   -8.01492e-12   1.95524e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.438011     2Ap    -5.286525     3Ap    -5.286366  
       1App   -5.286252     4Ap    -1.980070     5Ap    -1.980045  
       2App   -1.979934     3App   -1.979761     6Ap    -1.979744  
       7Ap    -0.584568     4App   -0.106100     8Ap    -0.105822  
       9Ap    -0.105068  

    Virtual:                                                              

      10Ap     0.188405    11Ap     0.234533    12Ap     0.278090  
      13Ap     0.330395     5App    0.333694    14Ap     0.349947  
      15Ap     0.406463    16Ap     0.429115    17Ap     0.464106  
       6App    0.498373    18Ap     0.514399    19Ap     0.579458  
      20Ap     0.618862     7App    0.634744    21Ap     0.644662  
      22Ap     0.689902     8App    0.711946    23Ap     0.718899  
      24Ap     0.764169    25Ap     0.794636     9App    0.803804  
      10App    0.822837    26Ap     0.833713    27Ap     0.853925  
      28Ap     0.881295    11App    0.888487    29Ap     0.888591  
      12App    0.889056    30Ap     0.896513    31Ap     0.911144  
      13App    0.973039    32Ap     1.007360    33Ap     1.039889  
      34Ap     1.092018    35Ap     1.186522    36Ap     1.209284  
      37Ap     1.253553    38Ap     1.345669    39Ap     1.398396  
      14App    1.628264    40Ap     1.691139    41Ap     1.764554  
      42Ap     1.792753    43Ap     1.838541    44Ap     1.870386  
      45Ap     1.911562    46Ap     1.987344    15App    2.054534  
      47Ap     2.062577    16App    2.123488    17App    2.160350  
      48Ap     2.164884    49Ap     2.225089    18App    2.258212  
      50Ap     2.279862    19App    2.292390    51Ap     2.327006  
      20App    2.364087    21App    2.376964    52Ap     2.383679  
      53Ap     2.427125    54Ap     2.453838    55Ap     2.495513  
      22App    2.496503    56Ap     2.554566    23App    2.565963  
      57Ap     2.697293    58Ap     2.740971    59Ap     2.762204  
      24App    2.790935    60Ap     2.812614    25App    2.951915  
      61Ap     2.957086    26App    2.962114    62Ap     3.036935  
      63Ap     3.080660    64Ap     3.152249    27App    3.235499  
      65Ap     3.242276    66Ap     3.260637    67Ap     3.321529  
      68Ap     3.374003    69Ap     3.478688    70Ap     3.540250  
      28App    3.563508    71Ap     3.610506    72Ap     3.719243  
      73Ap     3.997778    29App    4.007849    30App    4.035046  
      31App    4.107983    32App    4.152361    33App    4.165124  
      34App    4.208238    35App    4.341360    74Ap     4.349614  
      75Ap     4.389437    36App    4.450349    76Ap     4.459406  
      37App    4.486175    77Ap     4.545272    78Ap     4.716438  
      79Ap     4.857175    80Ap     4.979211    81Ap     5.085223  
      82Ap     5.138404    38App    5.279763    83Ap     5.315524  
      84Ap     5.507465    85Ap     5.948480    86Ap     6.265675  
      87Ap     6.303533    88Ap     6.389791    89Ap     6.444043  
      39App   19.427229    90Ap    19.462763    91Ap    19.541444  
      92Ap    19.585152    93Ap    19.783564    94Ap    26.797122  
      95Ap    26.915070    96Ap    27.005109    97Ap    56.730888  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72687166361266

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2572091297577117
    Two-Electron Energy =                 228.5303374661450562
    Total Energy =                       -296.7268716636126555


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.405855074285    -0.373149852573     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13226  B =      0.00665  C =      0.00634 [cm^-1]
  Rotational constants: A =   3965.07223  B =    199.33250  C =    190.02719 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1837515099E-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:  -296.73135310491028   -2.96731e+02   1.16428e-03 
   @DF-RHF iter   1:  -296.74243002270100   -1.10769e-02   1.56545e-04 
   @DF-RHF iter   2:  -296.74343475413264   -1.00473e-03   4.91968e-05 DIIS
   @DF-RHF iter   3:  -296.74357169966470   -1.36946e-04   1.35195e-05 DIIS
   @DF-RHF iter   4:  -296.74357610936147   -4.40970e-06   4.48276e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74357683490257   -7.25541e-07   3.30764e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357683490319   -6.25278e-13   2.93026e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464596     2Ap    -5.312782     1App   -5.312780  
       3Ap    -5.312779     4Ap    -2.006682     2App   -2.006681  
       5Ap    -2.006681     6Ap    -2.006674     3App   -2.006673  
       7Ap    -0.607672     4App   -0.126074     8Ap    -0.126050  
       9Ap    -0.126027  

    Virtual:                                                              

      10Ap     0.129773    11Ap     0.159105    12Ap     0.178896  
       5App    0.182278    13Ap     0.184662    14Ap     0.189582  
      15Ap     0.217789     6App    0.223286    16Ap     0.240007  
      17Ap     0.250563    18Ap     0.262731     7App    0.267547  
      19Ap     0.290868    20Ap     0.306510     8App    0.308423  
      21Ap     0.319869    22Ap     0.324695    23Ap     0.331308  
       9App    0.331764    10App    0.342268    24Ap     0.353311  
      11App    0.370574    25Ap     0.375270    12App    0.376878  
      26Ap     0.383881    27Ap     0.386451    28Ap     0.392699  
      29Ap     0.399482    30Ap     0.419779    13App    0.426469  
      31Ap     0.430389    14App    0.435262    32Ap     0.438346  
      33Ap     0.452808    15App    0.458358    34Ap     0.468283  
      35Ap     0.483140    16App    0.487150    36Ap     0.496446  
      37Ap     0.507109    17App    0.508959    38Ap     0.519751  
      18App    0.539250    39Ap     0.547154    40Ap     0.551771  
      19App    0.555685    41Ap     0.570125    42Ap     0.572777  
      20App    0.580344    21App    0.586116    43Ap     0.592249  
      44Ap     0.605455    45Ap     0.608234    22App    0.621364  
      46Ap     0.630017    47Ap     0.633051    48Ap     0.648842  
      49Ap     0.664081    50Ap     0.672218    23App    0.682042  
      51Ap     0.682986    24App    0.694709    52Ap     0.701463  
      25App    0.719797    53Ap     0.724661    54Ap     0.731129  
      26App    0.733705    55Ap     0.743747    27App    0.747395  
      28App    0.756464    56Ap     0.767028    29App    0.777792  
      57Ap     0.781646    58Ap     0.786041    30App    0.799376  
      59Ap     0.808467    60Ap     0.811547    61Ap     0.832522  
      31App    0.834221    62Ap     0.848702    63Ap     0.862500  
      64Ap     0.872401    65Ap     0.882303    66Ap     0.892644  
      67Ap     0.913125    32App    0.914229    33App    0.922226  
      68Ap     0.944670    69Ap     0.967836    34App    1.000014  
      70Ap     1.000883    71Ap     1.031005    35App    1.031038  
      72Ap     1.055486    73Ap     1.062764    74Ap     1.095463  
      75Ap     1.128974    76Ap     1.140714    36App    1.158015  
      77Ap     1.170275    78Ap     1.233352    79Ap     1.259148  
      80Ap     1.288821    37App    1.343558    81Ap     1.361263  
      82Ap     1.384600    38App    1.387350    83Ap     1.391495  
      39App    1.394914    84Ap     1.395260    85Ap     1.401411  
      40App    1.414117    41App    1.426879    86Ap     1.429064  
      42App    1.439478    87Ap     1.456433    88Ap     1.485332  
      43App    1.491988    89Ap     1.492070    44App    1.505378  
      90Ap     1.513451    91Ap     1.518000    45App    1.519306  
      92Ap     1.527276    46App    1.550457    93Ap     1.554718  
      94Ap     1.566743    95Ap     1.597861    47App    1.614795  
      96Ap     1.615864    97Ap     1.622900    48App    1.647222  
      98Ap     1.662964    49App    1.679440    99Ap     1.679894  
     100Ap     1.686324    50App    1.704571    51App    1.710100  
     101Ap     1.712617   102Ap     1.723993   103Ap     1.730354  
      52App    1.751811   104Ap     1.766616   105Ap     1.772776  
     106Ap     1.785049   107Ap     1.820485    53App    1.821364  
      54App    1.825677   108Ap     1.837532   109Ap     1.860787  
     110Ap     1.883422    55App    1.913703   111Ap     1.921594  
     112Ap     1.930731   113Ap     1.953010    56App    1.964229  
     114Ap     1.969245   115Ap     1.986552    57App    2.032498  
      58App    2.044082   116Ap     2.044237   117Ap     2.065900  
      59App    2.085093   118Ap     2.103365   119Ap     2.138754  
     120Ap     2.163625    60App    2.183495   121Ap     2.186112  
     122Ap     2.221706   123Ap     2.258667    61App    2.259857  
      62App    2.282117   124Ap     2.346218   125Ap     2.422765  
     126Ap     2.448023    63App    2.485813    64App    2.502384  
     127Ap     2.516808   128Ap     2.521920   129Ap     2.579701  
     130Ap     2.612858   131Ap     2.655649    65App    2.709208  
     132Ap     2.728123    66App    2.796647   133Ap     2.814218  
     134Ap     2.916363   135Ap     2.993500   136Ap     3.012038  
     137Ap     3.167758   138Ap     3.203910   139Ap     3.230963  
     140Ap     3.360069   141Ap     3.370019   142Ap     3.572407  
     143Ap     3.624637    67App    3.743556    68App    3.749924  
     144Ap     3.750836    69App    3.753039   145Ap     3.760807  
      70App    3.777327   146Ap     3.780513   147Ap     3.808242  
      71App    3.819111    72App    3.859106   148Ap     3.890030  
      73App    3.925902    74App    3.945750    75App    3.968737  
     149Ap     3.972312    76App    3.984638   150Ap     4.037140  
     151Ap     4.044748    77App    4.054309   152Ap     4.133757  
      78App    4.135828    79App    4.141953   153Ap     4.164942  
     154Ap     4.182656   155Ap     4.251885   156Ap     4.261726  
      80App    4.292588   157Ap     4.322583    81App    4.346266  
     158Ap     4.356562   159Ap     4.370062   160Ap     4.422476  
      82App    4.441888   161Ap     4.478910    83App    4.480662  
      84App    4.502979   162Ap     4.524990   163Ap     4.561858  
      85App    4.595430   164Ap     4.615826   165Ap     4.674211  
      86App    4.697833   166Ap     4.704134   167Ap     4.706763  
      87App    4.707382    88App    4.731352    89App    4.749760  
     168Ap     4.758866   169Ap     4.781019    90App    4.788975  
      91App    4.811528   170Ap     4.827812   171Ap     4.831593  
     172Ap     4.857224    92App    4.882285   173Ap     4.885818  
      93App    4.894924   174Ap     4.902219    94App    4.927006  
      95App    4.945767   175Ap     4.949976    96App    4.967026  
     176Ap     4.975725    97App    4.981639   177Ap     4.997555  
      98App    5.004542   178Ap     5.011333    99App    5.018175  
     179Ap     5.052273   180Ap     5.066267   181Ap     5.101343  
     182Ap     5.124007   100App    5.129030   183Ap     5.141571  
     101App    5.145411   184Ap     5.207754   185Ap     5.215700  
     186Ap     5.235329   102App    5.235854   187Ap     5.290212  
     188Ap     5.294931   103App    5.358258   189Ap     5.363726  
     190Ap     5.410871   191Ap     5.444979   192Ap     5.525191  
     193Ap     5.533689   104App    5.554567   194Ap     5.555457  
     195Ap     5.600534   196Ap     5.605595   197Ap     5.668229  
     198Ap     5.744871   199Ap     5.850906   200Ap     5.900698  
     201Ap     5.919374   202Ap     5.983378   203Ap     6.008852  
     105App    6.040403   204Ap     6.119951   106App    6.151784  
     205Ap     6.266075   107App    6.287648   206Ap     6.289511  
     108App    6.376101   109App    6.424695   207Ap     6.431926  
     110App    6.512063   208Ap     6.525928   111App    6.530946  
     112App    6.582059   209Ap     6.607170   113App    6.659165  
     210Ap     6.687644   114App    6.819155   211Ap     6.824127  
     115App    6.849912   212Ap     6.862242   213Ap     7.000998  
     214Ap     7.042247   116App    7.127063   215Ap     7.196816  
     216Ap     7.203648   117App    7.256348   118App    7.350600  
     217Ap     7.359541   119App    7.411816   120App    7.450727  
     121App    7.470662   122App    7.479923   218Ap     7.526069  
     123App    7.576730   124App    7.620088   219Ap     7.662771  
     220Ap     7.724771   125App    7.823793   221Ap     7.890981  
     126App    7.958038   222Ap     8.014862   223Ap     8.031732  
     224Ap     8.120989   225Ap     8.161464   226Ap     8.238475  
     227Ap     8.404222   228Ap     8.449170   229Ap     8.738573  
     230Ap     8.770660   231Ap     8.899385   232Ap     8.906001  
     233Ap     9.021459   234Ap     9.478217   235Ap     9.524829  
     236Ap     9.570065   237Ap     9.666275   238Ap     9.867063  
     239Ap     9.927476   240Ap    11.548316   241Ap    11.731543  
     242Ap    14.997866   243Ap    15.065096   244Ap    15.421693  
     127App   35.501334   245Ap    35.529232   246Ap    35.675134  
     247Ap    43.958945   248Ap    67.447786   249Ap    67.630519  
     250Ap    94.747484   251Ap    94.857495   252Ap    95.323126  
     253Ap   119.006320  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357683490319

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6428536692213811
    Two-Electron Energy =                 227.8992768343182149
    Total Energy =                       -296.7435768349031378



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:   208.1465      Y:   -17.6288      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -216.4737      Y:    18.3338      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.3272      Y:     0.7050      Z:     0.0000     Total:     8.3570

  Dipole Moment: [D]
     X:   -21.1657      Y:     1.7921      Z:     0.0000     Total:    21.2414


*** tstop() called on g1 at Wed Mar 13 12:50:48 2019
Module time:
	user time   =      85.31 seconds =       1.42 minutes
	system time =       0.32 seconds =       0.01 minutes
	total time  =         44 seconds =       0.73 minutes
Total time:
	user time   =    2389.13 seconds =      39.82 minutes
	system time =      19.99 seconds =       0.33 minutes
	total time  =        833 seconds =      13.88 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:50:48 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7435768349031946 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2123423709107454 [Eh]
	 Opposite-Spin Energy      =      -0.3822672142983209 [Eh]
	 Correlation Energy        =      -0.5946095852090663 [Eh]
	 Total Energy              =    -297.3381864201122653 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707807903035818 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4587206571579850 [Eh]
	 SCS Correlation Energy    =      -0.5295014474615668 [Eh]
	 SCS Total Energy          =    -297.2730782823647360 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:50:53 2019
Module time:
	user time   =       9.64 seconds =       0.16 minutes
	system time =       0.26 seconds =       0.00 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2398.77 seconds =      39.98 minutes
	system time =      20.25 seconds =       0.34 minutes
	total time  =        838 seconds =      13.97 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33818642011227)

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


*** tstart() called on g1
*** at Wed Mar 13 12:50:53 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)           4.405855074285    -0.373149852573     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13226  B =      0.00665  C =      0.00634 [cm^-1]
  Rotational constants: A =   3965.07223  B =    199.33250  C =    190.02719 [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 2.7792144804E-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:  -241.09091022943579   -2.41091e+02   8.26808e-02 
   @DF-RHF iter   1:  -243.22974018082587   -2.13883e+00   1.03478e-02 
   @DF-RHF iter   2:  -243.36121560360476   -1.31475e-01   4.35052e-03 DIIS
   @DF-RHF iter   3:  -243.38512602550162   -2.39104e-02   1.01181e-03 DIIS
   @DF-RHF iter   4:  -243.38739480727060   -2.26878e-03   2.55755e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38757138864736   -1.76581e-04   8.38705e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38757139049309   -1.84573e-09   4.52323e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793843     2Ap   -15.792246     3Ap   -15.791993  
       4Ap   -11.601098     5Ap   -11.447519     6Ap    -1.525450  
       7Ap    -1.389831     8Ap    -1.375724     9Ap    -1.136063  
      10Ap    -1.037877    11Ap    -0.979964    12Ap    -0.940646  
      13Ap    -0.865174    14Ap    -0.861591     1App   -0.827946  
      15Ap    -0.801267     2App   -0.746790    16Ap    -0.727885  
       3App   -0.623847     4App   -0.594391  

    Virtual:                                                              

      17Ap    -0.030163     5App    0.006665    18Ap     0.007945  
      19Ap     0.024001    20Ap     0.046725    21Ap     0.075550  
      22Ap     0.094794    23Ap     0.111707     6App    0.116517  
      24Ap     0.121351     7App    0.138329    25Ap     0.166889  
      26Ap     0.179003    27Ap     0.222995    28Ap     0.275549  
      29Ap     0.316717    30Ap     0.333467    31Ap     0.371648  
       8App    0.470536    32Ap     0.496578    33Ap     0.521509  
       9App    0.533849    34Ap     0.544725    35Ap     0.568202  
      36Ap     0.576012    37Ap     0.697084    38Ap     0.711716  
      10App    0.723519    39Ap     0.725818    40Ap     0.742132  
      41Ap     0.775736    42Ap     0.817649    11App    0.817679  
      12App    0.839123    43Ap     0.855571    44Ap     0.878194  
      45Ap     0.895632    13App    0.921944    46Ap     0.928392  
      47Ap     0.941143    14App    0.951481    48Ap     0.953274  
      15App    0.953734    49Ap     0.979123    16App    1.057069  
      50Ap     1.066607    51Ap     1.092636    52Ap     1.098110  
      53Ap     1.120351    54Ap     1.194198    17App    1.221746  
      55Ap     1.250920    18App    1.288483    19App    1.300207  
      56Ap     1.302282    20App    1.378116    21App    1.398651  
      57Ap     1.409177    58Ap     1.437358    59Ap     1.523466  
      22App    1.618355    23App    1.666807    60Ap     1.745348  
      61Ap     1.790651    24App    1.849615    62Ap     1.885149  
      25App    1.891314    63Ap     1.931901    26App    1.939930  
      64Ap     1.952446    65Ap     1.976499    66Ap     2.001428  
      67Ap     2.013341    27App    2.066109    68Ap     2.099077  
      69Ap     2.113261    70Ap     2.165092    71Ap     2.272217  
      72Ap     2.333008    73Ap     2.417299    28App    2.423822  
      74Ap     2.433775    75Ap     2.502089    76Ap     2.580051  
      29App    2.595525    77Ap     2.637195    30App    2.652970  
      31App    2.686303    32App    2.778512    78Ap     2.805650  
      33App    2.927583    34App    2.973049    79Ap     3.070783  
      35App    3.115654    80Ap     3.138515    81Ap     3.175581  
      82Ap     3.182501    83Ap     3.261015    84Ap     3.342019  
      85Ap     3.389373    86Ap     3.440019    87Ap     3.811328  
      88Ap     3.876688    36App    7.702276    89Ap     7.718172  
      90Ap     7.762519    91Ap     9.184650    37App   10.132149  
      38App   10.132992    92Ap    10.133180    93Ap    10.142964  
      94Ap    10.234836    39App   53.918978    95Ap    53.986736  
      96Ap    54.194828    97Ap   128.448948  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38757139049309

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9389190099426514
    Two-Electron Energy =                 266.1083157351221757
    Total Energy =                       -243.3875713904931217


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           4.405855074285    -0.373149852573     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13226  B =      0.00665  C =      0.00634 [cm^-1]
  Rotational constants: A =   3965.07223  B =    199.33250  C =    190.02719 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1837515099E-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:  -243.52187313304000   -2.43522e+02   1.33812e-02 
   @DF-RHF iter   1:  -243.66291483638884   -1.41042e-01   4.22750e-04 
   @DF-RHF iter   2:  -243.66384647851007   -9.31642e-04   7.48025e-05 DIIS
   @DF-RHF iter   3:  -243.66390970992830   -6.32314e-05   2.75834e-05 DIIS
   @DF-RHF iter   4:  -243.66391913459313   -9.42466e-06   7.06674e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66392014573623   -1.01114e-06   1.52944e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66392014573651   -2.84217e-13   9.22289e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789510     2Ap   -15.789431     3Ap   -15.787251  
       4Ap   -11.595732     5Ap   -11.440127     6Ap    -1.535203  
       7Ap    -1.400465     8Ap    -1.387147     9Ap    -1.142971  
      10Ap    -1.041995    11Ap    -0.976962    12Ap    -0.938346  
      13Ap    -0.861699    14Ap    -0.858976     1App   -0.826238  
      15Ap    -0.797589     2App   -0.745550    16Ap    -0.727183  
       3App   -0.622280     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084364    18Ap    -0.058706    19Ap    -0.056661  
       5App   -0.047883    20Ap    -0.033332    21Ap    -0.029903  
      22Ap    -0.011513     6App   -0.011025    23Ap    -0.009423  
      24Ap     0.014625     7App    0.019867    25Ap     0.039355  
      26Ap     0.045016    27Ap     0.050094     8App    0.051920  
      28Ap     0.060390     9App    0.062233    10App    0.063941  
      29Ap     0.074835    30Ap     0.092413    31Ap     0.098514  
      11App    0.101641    12App    0.114468    32Ap     0.120091  
      13App    0.125387    33Ap     0.126372    34Ap     0.133592  
      35Ap     0.135166    14App    0.147084    36Ap     0.152598  
      37Ap     0.157504    38Ap     0.167618    15App    0.177151  
      39Ap     0.180604    16App    0.186333    40Ap     0.197599  
      41Ap     0.203105    42Ap     0.211497    17App    0.218998  
      43Ap     0.225530    18App    0.229686    44Ap     0.234134  
      45Ap     0.240317    46Ap     0.256166    19App    0.256948  
      47Ap     0.259161    48Ap     0.274866    49Ap     0.285144  
      20App    0.287569    50Ap     0.297824    51Ap     0.302477  
      52Ap     0.319620    21App    0.324308    53Ap     0.328861  
      22App    0.330696    23App    0.338513    54Ap     0.339269  
      55Ap     0.361009    56Ap     0.366202    57Ap     0.380675  
      58Ap     0.392745    59Ap     0.403480    24App    0.410804  
      60Ap     0.415134    25App    0.415683    61Ap     0.425186  
      62Ap     0.434649    26App    0.443910    63Ap     0.451298  
      64Ap     0.454494    65Ap     0.476371    66Ap     0.480145  
      27App    0.480449    67Ap     0.510365    68Ap     0.522539  
      28App    0.532792    69Ap     0.543487    29App    0.552919  
      70Ap     0.562224    30App    0.563662    71Ap     0.569219  
      31App    0.571697    72Ap     0.587103    32App    0.590834  
      33App    0.612927    73Ap     0.617693    34App    0.635122  
      74Ap     0.635151    75Ap     0.639300    76Ap     0.664501  
      35App    0.665785    77Ap     0.674972    78Ap     0.702754  
      79Ap     0.716682    80Ap     0.738367    36App    0.741161  
      81Ap     0.754957    82Ap     0.761092    37App    0.780075  
      83Ap     0.781693    38App    0.787400    84Ap     0.789018  
      85Ap     0.812879    86Ap     0.818570    87Ap     0.857956  
      88Ap     0.860684    89Ap     0.895213    90Ap     0.901684  
      39App    0.927860    91Ap     0.959940    40App    0.961525  
      92Ap     0.981111    93Ap     0.994100    41App    0.998580  
      94Ap     1.003632    95Ap     1.030229    96Ap     1.035406  
      97Ap     1.051685    42App    1.058672    43App    1.066681  
      98Ap     1.085220    44App    1.089347    99Ap     1.128274  
      45App    1.129163   100Ap     1.150549   101Ap     1.173650  
      46App    1.174655    47App    1.205040   102Ap     1.208756  
     103Ap     1.234922    48App    1.252173   104Ap     1.279535  
      49App    1.296732   105Ap     1.298625   106Ap     1.302208  
     107Ap     1.338362   108Ap     1.369771    50App    1.378566  
     109Ap     1.379222   110Ap     1.425795   111Ap     1.458037  
     112Ap     1.466589   113Ap     1.487682    51App    1.507124  
     114Ap     1.539136    52App    1.553622   115Ap     1.568192  
     116Ap     1.600669   117Ap     1.620103    53App    1.641772  
     118Ap     1.643357   119Ap     1.673886    54App    1.678350  
      55App    1.722188   120Ap     1.737689    56App    1.833884  
      57App    1.845979   121Ap     1.846524   122Ap     1.851015  
      58App    1.852469    59App    1.859645   123Ap     1.865724  
      60App    1.895380   124Ap     1.897236   125Ap     1.908520  
      61App    1.914608   126Ap     1.941328   127Ap     1.953479  
     128Ap     1.963117    62App    1.979461   129Ap     1.994301  
     130Ap     2.008282   131Ap     2.020708   132Ap     2.028800  
     133Ap     2.091509   134Ap     2.117266    63App    2.164167  
      64App    2.182919   135Ap     2.200294    65App    2.229196  
     136Ap     2.267473   137Ap     2.278658   138Ap     2.337063  
     139Ap     2.342697   140Ap     2.391362   141Ap     2.411590  
     142Ap     2.483167    66App    2.550342   143Ap     2.564221  
      67App    2.610756   144Ap     2.666952    68App    2.692138  
     145Ap     2.759025   146Ap     2.806910   147Ap     2.842489  
     148Ap     2.884675    69App    2.885411   149Ap     2.932405  
     150Ap     2.958631    70App    2.992412    71App    3.003609  
     151Ap     3.027428   152Ap     3.038116   153Ap     3.052686  
      72App    3.066711   154Ap     3.067285    73App    3.145027  
      74App    3.159169   155Ap     3.177633    75App    3.186282  
     156Ap     3.220393   157Ap     3.258579   158Ap     3.282461  
      76App    3.283906   159Ap     3.289013    77App    3.298945  
      78App    3.304006   160Ap     3.321148    79App    3.331253  
     161Ap     3.349683    80App    3.352991   162Ap     3.368322  
     163Ap     3.420027   164Ap     3.443868   165Ap     3.481040  
      81App    3.487094    82App    3.522048   166Ap     3.555854  
     167Ap     3.577038   168Ap     3.590064    83App    3.595343  
      84App    3.629283   169Ap     3.652310    85App    3.660922  
     170Ap     3.669761   171Ap     3.697481    86App    3.736658  
     172Ap     3.752885   173Ap     3.806202    87App    3.823986  
     174Ap     3.877859    88App    3.902359    89App    3.933098  
     175Ap     3.935878   176Ap     3.944839    90App    4.019655  
     177Ap     4.033949    91App    4.043221   178Ap     4.055812  
     179Ap     4.099156    92App    4.125620   180Ap     4.144938  
      93App    4.179939   181Ap     4.203977    94App    4.206421  
      95App    4.217828   182Ap     4.232820   183Ap     4.236864  
      96App    4.239449   184Ap     4.272912    97App    4.288187  
     185Ap     4.293492   186Ap     4.322176    98App    4.350886  
     187Ap     4.358544    99App    4.389576   188Ap     4.430506  
     189Ap     4.444633   100App    4.457890   190Ap     4.477095  
     191Ap     4.511245   192Ap     4.538261   193Ap     4.574905  
     194Ap     4.586954   195Ap     4.610883   196Ap     4.635009  
     101App    4.672023   197Ap     4.726400   198Ap     4.822621  
     199Ap     4.880445   200Ap     4.923734   201Ap     4.941424  
     202Ap     4.949065   102App    4.967341   103App    4.980999  
     104App    5.020903   203Ap     5.022028   204Ap     5.035484  
     105App    5.055088   106App    5.074538   205Ap     5.122558  
     107App    5.146473   108App    5.202311   206Ap     5.245433  
     109App    5.273098   207Ap     5.280296   208Ap     5.339845  
     209Ap     5.387806   110App    5.393350   111App    5.406573  
     210Ap     5.460203   211Ap     5.503866   112App    5.515890  
     212Ap     5.560043   113App    5.572510   213Ap     5.574085  
     114App    5.612511   214Ap     5.637456   215Ap     5.677690  
     115App    5.744209   216Ap     5.788452   116App    5.795428  
     217Ap     5.823001   117App    5.852972   118App    5.867286  
     218Ap     5.897722   219Ap     5.942021   220Ap     5.997306  
     119App    6.012860   221Ap     6.044451   120App    6.085589  
     222Ap     6.110406   223Ap     6.150343   224Ap     6.172618  
     225Ap     6.321657   226Ap     6.443128   227Ap     6.606853  
     228Ap     6.739759   229Ap     6.824274   230Ap     6.978988  
     231Ap     7.060078   232Ap     7.143010   233Ap     7.166731  
     234Ap     7.325540   121App   10.012563   235Ap    10.044677  
     122App   10.066817   236Ap    10.067906   123App   10.068251  
     237Ap    10.080336   124App   10.084761   238Ap    10.105690  
     239Ap    10.109279   240Ap    10.275910   125App   12.547361  
     241Ap    12.562919   126App   12.574605   242Ap    12.634540  
     243Ap    12.654712   244Ap    17.109833   245Ap    24.429344  
     246Ap    24.740058   247Ap    34.022415   248Ap    34.096294  
     249Ap    34.550708   127App   84.002846   250Ap    84.035566  
     251Ap    84.202382   252Ap    88.335108   253Ap   289.065587  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66392014573651

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988742983957763
    Two-Electron Energy =                 266.3919222683319390
    Total Energy =                       -243.6639201457364834



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:     0.5629

  Dipole Moment: [D]
     X:     0.0248      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g1 at Wed Mar 13 12:51:26 2019
Module time:
	user time   =      94.10 seconds =       1.57 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    2492.87 seconds =      41.55 minutes
	system time =      20.77 seconds =       0.35 minutes
	total time  =        871 seconds =      14.52 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:51:26 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639201457365118 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393077595760622 [Eh]
	 Opposite-Spin Energy      =      -0.8068405108227424 [Eh]
	 Correlation Energy        =      -1.0461482703988045 [Eh]
	 Total Energy              =    -244.7100684161353286 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797692531920207 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682086129872909 [Eh]
	 SCS Correlation Energy    =      -1.0479778661793115 [Eh]
	 SCS Total Energy          =    -244.7118980119158209 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:51:30 2019
Module time:
	user time   =      10.82 seconds =       0.18 minutes
	system time =       0.32 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2503.69 seconds =      41.73 minutes
	system time =      21.09 seconds =       0.35 minutes
	total time  =        875 seconds =      14.58 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71006841613533)

   ==> 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 12:51:30 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            4.405855074285    -0.373149852573     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13226  B =      0.00665  C =      0.00634 [cm^-1]
  Rotational constants: A =   3965.07223  B =    199.33250  C =    190.02719 [MHz]
  Nuclear repulsion =  313.216662795005675

  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 2.7792144804E-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:  -288.41697561872832   -2.88417e+02   2.59347e-01 
   @DF-RHF iter   1:  -429.43842415093656   -1.41021e+02   2.50916e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -419.58333437577892    9.85509e+00   2.09736e-01 DIIS
   @DF-RHF iter   3:  -507.70462681828650   -8.81213e+01   1.12076e-01 DIIS
   @DF-RHF iter   4:  -445.25832116406946    6.24463e+01   1.08354e-01 DIIS
   @DF-RHF iter   5:  -521.56512425823280   -7.63068e+01   6.23879e-02 DIIS
   @DF-RHF iter   6:  -539.90967213745193   -1.83445e+01   1.35875e-02 DIIS
   @DF-RHF iter   7:  -540.20231950891093   -2.92647e-01   5.95737e-03 DIIS
   @DF-RHF iter   8:  -540.24320905231775   -4.08895e-02   1.53399e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.24822463744579   -5.01559e-03   3.05636e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.24822693569013   -2.29824e-06   1.43595e-08 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.24822693569104   -9.09495e-13   7.62448e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.677608     2Ap   -15.658485     3Ap   -15.643364  
       4Ap   -11.469249     5Ap   -11.323852     6Ap    -7.579368  
       7Ap    -5.428856     8Ap    -5.427442     1App   -5.426912  
       9Ap    -2.122578    10Ap    -2.122197     2App   -2.121642  
       3App   -2.120218    11Ap    -2.120179    12Ap    -1.394593  
      13Ap    -1.254901    14Ap    -1.249294    15Ap    -1.006984  
      16Ap    -0.909788    17Ap    -0.849614    18Ap    -0.812650  
      19Ap    -0.740528    20Ap    -0.734638    21Ap    -0.721260  
       4App   -0.698110    22Ap    -0.666742     5App   -0.624465  
      23Ap    -0.600157     6App   -0.503622     7App   -0.455183  
      24Ap    -0.252641    25Ap    -0.244297     8App   -0.242447  

    Virtual:                                                              

      26Ap     0.099758    27Ap     0.133692     9App    0.134721  
      28Ap     0.171285    29Ap     0.197004    30Ap     0.215281  
      10App    0.224962    31Ap     0.235195    32Ap     0.261216  
      33Ap     0.338437    34Ap     0.347528    35Ap     0.443004  
      36Ap     0.454493    37Ap     0.493849    38Ap     0.571995  
      11App    0.594414    39Ap     0.617270    40Ap     0.649006  
      12App    0.659188    41Ap     0.673078    42Ap     0.686156  
      13App    0.688100    43Ap     0.701324    44Ap     0.705195  
      45Ap     0.716810    14App    0.746862    46Ap     0.749667  
      15App    0.751826    47Ap     0.752260    48Ap     0.813835  
      49Ap     0.827415    16App    0.841189    50Ap     0.858265  
      51Ap     0.877765    52Ap     0.888340    53Ap     0.901407  
      17App    0.936764    18App    0.967406    54Ap     0.972548  
      55Ap     1.017186    56Ap     1.046462    19App    1.069325  
      57Ap     1.076844    58Ap     1.194838    59Ap     1.240889  
      60Ap     1.292203    61Ap     1.328935    20App    1.352566  
      21App    1.405739    22App    1.429489    62Ap     1.434474  
      23App    1.507207    24App    1.535095    63Ap     1.541241  
      64Ap     1.561639    65Ap     1.653610    25App    1.737364  
      26App    1.803734    66Ap     1.866867    67Ap     1.917179  
      27App    1.973159    68Ap     2.011765    28App    2.015714  
      69Ap     2.053241    29App    2.066061    70Ap     2.081882  
      71Ap     2.107784    72Ap     2.134096    73Ap     2.137420  
      30App    2.196917    74Ap     2.226482    75Ap     2.257751  
      76Ap     2.295866    77Ap     2.405218    78Ap     2.469252  
      79Ap     2.549104    80Ap     2.551571    31App    2.554615  
      81Ap     2.628018    82Ap     2.713379    32App    2.727762  
      83Ap     2.765331    33App    2.780728    34App    2.808724  
      35App    2.911680    84Ap     2.931204    36App    3.055148  
      37App    3.105288    85Ap     3.199163    38App    3.241251  
      86Ap     3.269666    87Ap     3.307608    88Ap     3.314004  
      89Ap     3.389995    90Ap     3.470201    91Ap     3.513953  
      92Ap     3.579883    93Ap     3.948655    94Ap     4.004754  
      39App   19.286954    95Ap    19.325260    96Ap    19.441438  
      97Ap    56.589761  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.24822693569104

   => Energetics <=

    Nuclear Repulsion Energy =            313.2166627950056750
    One-Electron Energy =               -1470.5220471547156649
    Two-Electron Energy =                 617.0571574240188966
    Total Energy =                       -540.2482269356910365


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.405855074285    -0.373149852573     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13226  B =      0.00665  C =      0.00634 [cm^-1]
  Rotational constants: A =   3965.07223  B =    199.33250  C =    190.02719 [MHz]
  Nuclear repulsion =  313.216662795005675

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.1837515099E-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:  -540.38716566028745   -5.40387e+02   1.34356e-02 
   @DF-RHF iter   1:  -540.53728269013754   -1.50117e-01   4.45301e-04 
   @DF-RHF iter   2:  -540.53887225910012   -1.58957e-03   8.80816e-05 DIIS
   @DF-RHF iter   3:  -540.53901193447780   -1.39675e-04   3.60814e-05 DIIS
   @DF-RHF iter   4:  -540.53903206100472   -2.01265e-05   1.04261e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.53903593544544   -3.87444e-06   9.66694e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.53903593544692   -1.47793e-12   1.06442e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.672904     2Ap   -15.654944     3Ap   -15.642876  
       4Ap   -11.464540     5Ap   -11.316512     6Ap    -7.597230  
       7Ap    -5.445848     8Ap    -5.445321     1App   -5.445094  
       9Ap    -2.139906    10Ap    -2.139724     2App   -2.139451  
       3App   -2.138840    11Ap    -2.138822    12Ap    -1.405148  
      13Ap    -1.266672    14Ap    -1.261154    15Ap    -1.014440  
      16Ap    -0.914148    17Ap    -0.847750    18Ap    -0.810874  
      19Ap    -0.746987    20Ap    -0.734789    21Ap    -0.725907  
       4App   -0.696970    22Ap    -0.663987     5App   -0.622963  
      23Ap    -0.599693     6App   -0.501798     7App   -0.454925  
      24Ap    -0.267367    25Ap    -0.258857     8App   -0.256885  

    Virtual:                                                              

      26Ap     0.019603    27Ap     0.048711    28Ap     0.068765  
       9App    0.086978    29Ap     0.087872    30Ap     0.091551  
      31Ap     0.100938    10App    0.109494    11App    0.117504  
      32Ap     0.118035    33Ap     0.132862    34Ap     0.156673  
      12App    0.163232    35Ap     0.165179    36Ap     0.177109  
      13App    0.183679    37Ap     0.191210    14App    0.200102  
      38Ap     0.209325    15App    0.214137    39Ap     0.221493  
      40Ap     0.237487    16App    0.237567    41Ap     0.250402  
      42Ap     0.254668    43Ap     0.260680    17App    0.262217  
      44Ap     0.272744    45Ap     0.281918    46Ap     0.289372  
      18App    0.293683    47Ap     0.304392    19App    0.305300  
      48Ap     0.311120    49Ap     0.325590    50Ap     0.330208  
      20App    0.333856    51Ap     0.344402    21App    0.347320  
      52Ap     0.359797    53Ap     0.360708    22App    0.368086  
      54Ap     0.372341    55Ap     0.385264    23App    0.394166  
      56Ap     0.398093    57Ap     0.411811    58Ap     0.413178  
      24App    0.431408    59Ap     0.439328    25App    0.439961  
      60Ap     0.443284    26App    0.453794    27App    0.458828  
      61Ap     0.462464    62Ap     0.471014    63Ap     0.481292  
      64Ap     0.493726    65Ap     0.501999    66Ap     0.517076  
      28App    0.521329    67Ap     0.522785    29App    0.533831  
      68Ap     0.536007    69Ap     0.538151    30App    0.555697  
      70Ap     0.560196    71Ap     0.568165    72Ap     0.578239  
      73Ap     0.588343    74Ap     0.594922    31App    0.597499  
      32App    0.602012    75Ap     0.605585    76Ap     0.622934  
      33App    0.632206    34App    0.653922    77Ap     0.659966  
      78Ap     0.667480    79Ap     0.680078    35App    0.685756  
      80Ap     0.688821    36App    0.706466    81Ap     0.717453  
      82Ap     0.732309    37App    0.737938    83Ap     0.761042  
      38App    0.782547    84Ap     0.802558    85Ap     0.807935  
      86Ap     0.841784    87Ap     0.849439    39App    0.860620  
      88Ap     0.882193    89Ap     0.890192    40App    0.896773  
      90Ap     0.901841    41App    0.914559    91Ap     0.918174  
      92Ap     0.935498    93Ap     0.966079    94Ap     0.974017  
      95Ap     1.015834    96Ap     1.030323    42App    1.046617  
      97Ap     1.072197    98Ap     1.080700    43App    1.082505  
      99Ap     1.106649   100Ap     1.114953    44App    1.120960  
     101Ap     1.140323   102Ap     1.148948   103Ap     1.170796  
      45App    1.179401    46App    1.186196   104Ap     1.195986  
     105Ap     1.220545    47App    1.224230   106Ap     1.227352  
      48App    1.246193   107Ap     1.255710    49App    1.258052  
     108Ap     1.258945    50App    1.261297   109Ap     1.283691  
      51App    1.288894   110Ap     1.298387    52App    1.315403  
     111Ap     1.322871    53App    1.330101   112Ap     1.331916  
     113Ap     1.343442    54App    1.382022   114Ap     1.416572  
     115Ap     1.420456    55App    1.437306   116Ap     1.446392  
     117Ap     1.484564   118Ap     1.497828   119Ap     1.503247  
      56App    1.508435   120Ap     1.556801   121Ap     1.574059  
      57App    1.575673   122Ap     1.584064   123Ap     1.621089  
     124Ap     1.626768    58App    1.632867   125Ap     1.670354  
      59App    1.678045   126Ap     1.691669   127Ap     1.727780  
     128Ap     1.741094    60App    1.762075   129Ap     1.765789  
     130Ap     1.805252    61App    1.809874   131Ap     1.843119  
      62App    1.849457   132Ap     1.891484    63App    1.903528  
     133Ap     1.922621    64App    1.929796   134Ap     1.979203  
      65App    1.984072   135Ap     2.013402    66App    2.021118  
     136Ap     2.049264   137Ap     2.072900   138Ap     2.108897  
      67App    2.112293   139Ap     2.123128   140Ap     2.134334  
     141Ap     2.147882   142Ap     2.205043   143Ap     2.239667  
      68App    2.313516   144Ap     2.399545   145Ap     2.451876  
     146Ap     2.518044   147Ap     2.537755   148Ap     2.592790  
      69App    2.673154   149Ap     2.699280    70App    2.733908  
     150Ap     2.788001    71App    2.827718   151Ap     2.878276  
     152Ap     2.927338   153Ap     2.965961    72App    3.007236  
     154Ap     3.010143   155Ap     3.062171   156Ap     3.082823  
      73App    3.114231    74App    3.129092   157Ap     3.136169  
     158Ap     3.161804   159Ap     3.178792    75App    3.195942  
     160Ap     3.196131    76App    3.267424    77App    3.281845  
     161Ap     3.293343    78App    3.320163   162Ap     3.345222  
     163Ap     3.372382   164Ap     3.404342    79App    3.408694  
     165Ap     3.412776    80App    3.425708    81App    3.431963  
     166Ap     3.440822    82App    3.454444   167Ap     3.471248  
      83App    3.481110   168Ap     3.490487   169Ap     3.546988  
     170Ap     3.563213    84App    3.607241   171Ap     3.616128  
      85App    3.618385   172Ap     3.619540    86App    3.620031  
     173Ap     3.639299    87App    3.642260    88App    3.647938  
     174Ap     3.664559   175Ap     3.683528   176Ap     3.708609  
     177Ap     3.719392    89App    3.724358   178Ap     3.738503  
      90App    3.754350    91App    3.790216   179Ap     3.799216  
     180Ap     3.816806   181Ap     3.826434    92App    3.881622  
     182Ap     3.896656   183Ap     3.936369    93App    3.954459  
     184Ap     4.002685    94App    4.021977   185Ap     4.060868  
      95App    4.069833   186Ap     4.074756    96App    4.144970  
     187Ap     4.159517    97App    4.169590   188Ap     4.187568  
     189Ap     4.233036    98App    4.265576   190Ap     4.272277  
      99App    4.303075   100App    4.325394   191Ap     4.342179  
     192Ap     4.356777   101App    4.357985   102App    4.364415  
     193Ap     4.381182   194Ap     4.399876   103App    4.415799  
     195Ap     4.441255   104App    4.474862   196Ap     4.482119  
     105App    4.525698   197Ap     4.554038   198Ap     4.564397  
     106App    4.584377   199Ap     4.610510   200Ap     4.634111  
     201Ap     4.666123   202Ap     4.706373   203Ap     4.713581  
     204Ap     4.742605   205Ap     4.766733   107App    4.797731  
     206Ap     4.859907   207Ap     4.946546   208Ap     5.008656  
     209Ap     5.039737   210Ap     5.064478   211Ap     5.070440  
     212Ap     5.094878   108App    5.098245   109App    5.099447  
     110App    5.144129   213Ap     5.160159   214Ap     5.185334  
     111App    5.190829   112App    5.205140   215Ap     5.264593  
     113App    5.274196   114App    5.330980   216Ap     5.372576  
     217Ap     5.401586   115App    5.403661   218Ap     5.473312  
     219Ap     5.513520   116App    5.522487   117App    5.532972  
     220Ap     5.590236   221Ap     5.634718   118App    5.648660  
     222Ap     5.688405   119App    5.694960   223Ap     5.698789  
     120App    5.745842   224Ap     5.763394   225Ap     5.808822  
     121App    5.869169   226Ap     5.915504   122App    5.920384  
     227Ap     5.954392   123App    5.975093   124App    5.997610  
     228Ap     6.020306   229Ap     6.073575   230Ap     6.136170  
     125App    6.147159   231Ap     6.174697   126App    6.217752  
     232Ap     6.241647   233Ap     6.283638   234Ap     6.296475  
     235Ap     6.453968   236Ap     6.584238   237Ap     6.739823  
     238Ap     6.867547   239Ap     6.955442   240Ap     7.110479  
     241Ap     7.189239   242Ap     7.283608   243Ap     7.292016  
     244Ap     7.459301   245Ap    24.560132   246Ap    24.863936  
     247Ap    34.144968   248Ap    34.234157   249Ap    34.683575  
     127App   35.368995   250Ap    35.396812   251Ap    35.543373  
     252Ap    43.826460   253Ap   118.873736  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.53903593544692

   => Energetics <=

    Nuclear Repulsion Energy =            313.2166627950056750
    One-Electron Energy =               -1470.6447508548853875
    Two-Electron Energy =                 616.8890521244327374
    Total Energy =                       -540.5390359354469183



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:   208.1465      Y:   -17.6288      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -214.8909      Y:    18.7204      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.7445      Y:     1.0916      Z:     0.0000     Total:     6.8322

  Dipole Moment: [D]
     X:   -17.1427      Y:     2.7747      Z:     0.0000     Total:    17.3658


*** tstop() called on g1 at Wed Mar 13 12:52:03 2019
Module time:
	user time   =     106.99 seconds =       1.78 minutes
	system time =       1.08 seconds =       0.02 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    2610.69 seconds =      43.51 minutes
	system time =      22.17 seconds =       0.37 minutes
	total time  =        908 seconds =      15.13 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:52:03 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5390359354469183 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4560338843516696 [Eh]
	 Opposite-Spin Energy      =      -1.1936862589343635 [Eh]
	 Correlation Energy        =      -1.6497201432860331 [Eh]
	 Total Energy              =    -542.1887560787329221 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1520112947838899 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4324235107212362 [Eh]
	 SCS Correlation Energy    =      -1.5844348055051261 [Eh]
	 SCS Total Energy          =    -542.1234707409520297 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:52:09 2019
Module time:
	user time   =      13.70 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    2624.39 seconds =      43.74 minutes
	system time =      22.60 seconds =       0.38 minutes
	total time  =        914 seconds =      15.23 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18875607873292)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.048254836248        0.000000000000        0.000000000000
        2     -542.188756078733      -88.165864421365      -88.165864421365

   => 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   -88.165864
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 12:52:09 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            4.505627114074    -0.366401513779     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13220  B =      0.00637  C =      0.00608 [cm^-1]
  Rotational constants: A =   3963.34019  B =    190.88910  C =    182.33484 [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 2.7794994959E-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:   -30.96810586096322   -3.09681e+01   2.53470e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -168.48838912436628   -1.37520e+02   2.72189e-01 
   @DF-RHF iter   2:  -290.09901542134617   -1.21611e+02   1.55520e-01 DIIS
   @DF-RHF iter   3:  -295.22485600560975   -5.12584e+00   3.19637e-02 DIIS
   @DF-RHF iter   4:  -296.67829830321313   -1.45344e+00   7.85490e-03 DIIS
   @DF-RHF iter   5:  -296.72408947446689   -4.57912e-02   1.42772e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72680211941542   -2.71264e-03   2.12725e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72680449859365   -2.37918e-06   3.62836e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72680449860144   -7.78755e-12   1.86066e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.437840     2Ap    -5.286355     3Ap    -5.286191  
       1App   -5.286085     4Ap    -1.979898     5Ap    -1.979871  
       2App   -1.979767     3App   -1.979588     6Ap    -1.979574  
       7Ap    -0.584431     4App   -0.105969     8Ap    -0.105719  
       9Ap    -0.104946  

    Virtual:                                                              

      10Ap     0.186631    11Ap     0.232873    12Ap     0.275826  
      13Ap     0.328206     5App    0.332074    14Ap     0.347178  
      15Ap     0.403664    16Ap     0.427241    17Ap     0.460527  
       6App    0.496134    18Ap     0.511412    19Ap     0.577727  
      20Ap     0.614174     7App    0.632397    21Ap     0.642491  
      22Ap     0.687350     8App    0.710056    23Ap     0.716255  
      24Ap     0.759697    25Ap     0.792764     9App    0.801758  
      10App    0.822500    26Ap     0.834394    27Ap     0.854717  
      28Ap     0.879164    29Ap     0.887361    11App    0.888927  
      12App    0.889205    30Ap     0.893061    31Ap     0.906129  
      13App    0.969329    32Ap     0.995360    33Ap     1.035478  
      34Ap     1.083913    35Ap     1.184533    36Ap     1.202502  
      37Ap     1.244784    38Ap     1.340933    39Ap     1.394371  
      14App    1.626304    40Ap     1.688816    41Ap     1.762362  
      42Ap     1.790102    43Ap     1.836393    44Ap     1.867493  
      45Ap     1.906147    46Ap     1.984522    15App    2.052182  
      47Ap     2.058503    16App    2.122113    17App    2.157996  
      48Ap     2.162710    49Ap     2.221981    18App    2.255988  
      50Ap     2.277456    19App    2.290297    51Ap     2.323476  
      20App    2.359859    21App    2.374632    52Ap     2.380968  
      53Ap     2.425131    54Ap     2.451608    55Ap     2.491349  
      22App    2.494163    56Ap     2.551210    23App    2.563156  
      57Ap     2.694187    58Ap     2.738401    59Ap     2.759607  
      24App    2.788440    60Ap     2.810010    25App    2.949351  
      61Ap     2.954364    26App    2.959342    62Ap     3.034181  
      63Ap     3.077517    64Ap     3.149041    27App    3.232636  
      65Ap     3.239449    66Ap     3.257153    67Ap     3.318957  
      68Ap     3.369797    69Ap     3.473273    70Ap     3.537658  
      28App    3.560919    71Ap     3.607732    72Ap     3.713579  
      73Ap     3.994613    29App    4.005940    30App    4.032644  
      31App    4.105044    32App    4.149521    33App    4.163071  
      34App    4.205714    35App    4.337449    74Ap     4.346978  
      75Ap     4.384817    36App    4.447720    76Ap     4.455949  
      37App    4.483027    77Ap     4.542133    78Ap     4.712397  
      79Ap     4.854583    80Ap     4.975909    81Ap     5.082712  
      82Ap     5.135101    38App    5.277531    83Ap     5.312994  
      84Ap     5.504820    85Ap     5.944910    86Ap     6.263902  
      87Ap     6.300763    88Ap     6.387592    89Ap     6.440816  
      39App   19.426813    90Ap    19.459418    91Ap    19.536251  
      92Ap    19.584026    93Ap    19.780826    94Ap    26.791769  
      95Ap    26.911786    96Ap    27.002590    97Ap    56.722553  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72680449860144

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2611378773544857
    Two-Electron Energy =                 228.5343333787530469
    Total Energy =                       -296.7268044986014388


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.505627114074    -0.366401513779     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13220  B =      0.00637  C =      0.00608 [cm^-1]
  Rotational constants: A =   3963.34019  B =    190.88910  C =    182.33484 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.2032021238E-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:  -296.73128818924778   -2.96731e+02   1.17193e-03 
   @DF-RHF iter   1:  -296.74242864240205   -1.11405e-02   1.56946e-04 
   @DF-RHF iter   2:  -296.74343649687529   -1.00785e-03   4.92318e-05 DIIS
   @DF-RHF iter   3:  -296.74357368731501   -1.37190e-04   1.33288e-05 DIIS
   @DF-RHF iter   4:  -296.74357801575570   -4.32844e-06   4.46847e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74357872793911   -7.12183e-07   3.23329e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357872793888    2.27374e-13   2.82655e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464600     2Ap    -5.312786     1App   -5.312784  
       3Ap    -5.312782     4Ap    -2.006686     5Ap    -2.006684  
       2App   -2.006684     6Ap    -2.006678     3App   -2.006677  
       7Ap    -0.607676     4App   -0.126078     8Ap    -0.126056  
       9Ap    -0.126030  

    Virtual:                                                              

      10Ap     0.128569    11Ap     0.158064    12Ap     0.179510  
       5App    0.182351    13Ap     0.184247    14Ap     0.189220  
      15Ap     0.216522     6App    0.221875    16Ap     0.238773  
      17Ap     0.248570    18Ap     0.261918     7App    0.266368  
      19Ap     0.289424    20Ap     0.304889     8App    0.306800  
      21Ap     0.318719    22Ap     0.323342    23Ap     0.329675  
       9App    0.331046    10App    0.341147    24Ap     0.351738  
      11App    0.368703    25Ap     0.373690    12App    0.374432  
      26Ap     0.382962    27Ap     0.385899    28Ap     0.391466  
      29Ap     0.397589    30Ap     0.418087    13App    0.424918  
      31Ap     0.428704    14App    0.434106    32Ap     0.436979  
      33Ap     0.451221    15App    0.456034    34Ap     0.466606  
      35Ap     0.481704    16App    0.484824    36Ap     0.494684  
      37Ap     0.505531    17App    0.506776    38Ap     0.517312  
      18App    0.537252    39Ap     0.544716    40Ap     0.550116  
      19App    0.553599    41Ap     0.568515    42Ap     0.571623  
      20App    0.578670    21App    0.584942    43Ap     0.586938  
      44Ap     0.603047    45Ap     0.606711    22App    0.619996  
      46Ap     0.628004    47Ap     0.631558    48Ap     0.647368  
      49Ap     0.663648    50Ap     0.672265    23App    0.680367  
      51Ap     0.681276    24App    0.691069    52Ap     0.699516  
      25App    0.719980    53Ap     0.723848    54Ap     0.728723  
      26App    0.732111    55Ap     0.743298    27App    0.744498  
      28App    0.755110    56Ap     0.762907    29App    0.774236  
      57Ap     0.776677    58Ap     0.781697    30App    0.793480  
      59Ap     0.804366    60Ap     0.808497    61Ap     0.828396  
      31App    0.830850    62Ap     0.845772    63Ap     0.858889  
      64Ap     0.870016    65Ap     0.880435    66Ap     0.890634  
      67Ap     0.909772    32App    0.911318    33App    0.919903  
      68Ap     0.935583    69Ap     0.964507    34App    0.993868  
      70Ap     0.997607    71Ap     1.027803    35App    1.028048  
      72Ap     1.053426    73Ap     1.057418    74Ap     1.093780  
      75Ap     1.126000    76Ap     1.137657    36App    1.156011  
      77Ap     1.163047    78Ap     1.231513    79Ap     1.248343  
      80Ap     1.281400    37App    1.341904    81Ap     1.361296  
      82Ap     1.385000    38App    1.387168    83Ap     1.389288  
      39App    1.393660    84Ap     1.399030    85Ap     1.407607  
      40App    1.411673    41App    1.423783    86Ap     1.426673  
      42App    1.439016    87Ap     1.454203    88Ap     1.482501  
      43App    1.488689    89Ap     1.488847    44App    1.503137  
      90Ap     1.509501    91Ap     1.510897    45App    1.516921  
      92Ap     1.522960    46App    1.548510    93Ap     1.553156  
      94Ap     1.563510    95Ap     1.595900    47App    1.612592  
      96Ap     1.613087    97Ap     1.618290    48App    1.645621  
      98Ap     1.659148    99Ap     1.676468    49App    1.677316  
     100Ap     1.683263    50App    1.702045    51App    1.707590  
     101Ap     1.710770   102Ap     1.721212   103Ap     1.726617  
      52App    1.748293   104Ap     1.762253   105Ap     1.769954  
     106Ap     1.778280   107Ap     1.810556    53App    1.815015  
      54App    1.822954   108Ap     1.837017   109Ap     1.856759  
     110Ap     1.878863    55App    1.911096   111Ap     1.917558  
     112Ap     1.924397   113Ap     1.948442    56App    1.961433  
     114Ap     1.966228   115Ap     1.971057    57App    2.031989  
     116Ap     2.041865    58App    2.042516   117Ap     2.062560  
      59App    2.078803   118Ap     2.096847   119Ap     2.135594  
     120Ap     2.154881   121Ap     2.179670    60App    2.181169  
     122Ap     2.213516   123Ap     2.255915    61App    2.256809  
      62App    2.279115   124Ap     2.337527   125Ap     2.416857  
     126Ap     2.436714    63App    2.483225    64App    2.499612  
     127Ap     2.512377   128Ap     2.519539   129Ap     2.576489  
     130Ap     2.610250   131Ap     2.647124    65App    2.706511  
     132Ap     2.725165    66App    2.793397   133Ap     2.810992  
     134Ap     2.910831   135Ap     2.986649   136Ap     3.008654  
     137Ap     3.164140   138Ap     3.201404   139Ap     3.227252  
     140Ap     3.355651   141Ap     3.366455   142Ap     3.569377  
     143Ap     3.621134    67App    3.741486    68App    3.749706  
     144Ap     3.750457    69App    3.752416   145Ap     3.759907  
      70App    3.774399   146Ap     3.775428   147Ap     3.806598  
      71App    3.817112    72App    3.856947   148Ap     3.867049  
      73App    3.924084    74App    3.943571   149Ap     3.964049  
      75App    3.966184    76App    3.982321   150Ap     4.033228  
     151Ap     4.042935    77App    4.050875   152Ap     4.131388  
      78App    4.133453    79App    4.139637   153Ap     4.162350  
     154Ap     4.178588   155Ap     4.248783   156Ap     4.259004  
      80App    4.290273   157Ap     4.319573    81App    4.343786  
     158Ap     4.353708   159Ap     4.364997   160Ap     4.419806  
      82App    4.438833   161Ap     4.476487    83App    4.477960  
      84App    4.500096   162Ap     4.521582   163Ap     4.559495  
      85App    4.592514   164Ap     4.612041   165Ap     4.671182  
      86App    4.695278   166Ap     4.700274   167Ap     4.703973  
      87App    4.704788    88App    4.728858    89App    4.748072  
     168Ap     4.755353   169Ap     4.777770    90App    4.786533  
      91App    4.808845   170Ap     4.825241   171Ap     4.828365  
     172Ap     4.854178    92App    4.880646   173Ap     4.883407  
      93App    4.892953   174Ap     4.898746    94App    4.924785  
      95App    4.943233   175Ap     4.947946    96App    4.964518  
     176Ap     4.972693    97App    4.979442   177Ap     4.993438  
      98App    5.000738   178Ap     5.006696    99App    5.015548  
     179Ap     5.044321   180Ap     5.063390   181Ap     5.092720  
     182Ap     5.118334   100App    5.126436   183Ap     5.137809  
     101App    5.143306   184Ap     5.193486   185Ap     5.207075  
     186Ap     5.225454   102App    5.233063   187Ap     5.286480  
     188Ap     5.291984   103App    5.354202   189Ap     5.356284  
     190Ap     5.403341   191Ap     5.440720   192Ap     5.520563  
     193Ap     5.526294   104App    5.552099   194Ap     5.553037  
     195Ap     5.596733   196Ap     5.603281   197Ap     5.664767  
     198Ap     5.741613   199Ap     5.847117   200Ap     5.896982  
     201Ap     5.915393   202Ap     5.981030   203Ap     5.999674  
     105App    6.037950   204Ap     6.117849   106App    6.149283  
     205Ap     6.262897   107App    6.285466   206Ap     6.286028  
     108App    6.373585   109App    6.422453   207Ap     6.429142  
     110App    6.509383   208Ap     6.523627   111App    6.528887  
     112App    6.578959   209Ap     6.604901   113App    6.656347  
     210Ap     6.685021   114App    6.816239   211Ap     6.820736  
     115App    6.847553   212Ap     6.859511   213Ap     6.997579  
     214Ap     7.039081   116App    7.123956   215Ap     7.192421  
     216Ap     7.200164   117App    7.254090   118App    7.347960  
     217Ap     7.357495   119App    7.408557   120App    7.448176  
     121App    7.468158   122App    7.476821   218Ap     7.523175  
     123App    7.573730   124App    7.617689   219Ap     7.659270  
     220Ap     7.722583   125App    7.820630   221Ap     7.888549  
     126App    7.955909   222Ap     8.011464   223Ap     8.027317  
     224Ap     8.118031   225Ap     8.158785   226Ap     8.235990  
     227Ap     8.401379   228Ap     8.443975   229Ap     8.736086  
     230Ap     8.768712   231Ap     8.897239   232Ap     8.901895  
     233Ap     9.012446   234Ap     9.476461   235Ap     9.522665  
     236Ap     9.567807   237Ap     9.662210   238Ap     9.864370  
     239Ap     9.922970   240Ap    11.545835   241Ap    11.728908  
     242Ap    14.995504   243Ap    15.061556   244Ap    15.418886  
     127App   35.500778   245Ap    35.525010   246Ap    35.649944  
     247Ap    43.928267   248Ap    67.444405   249Ap    67.627605  
     250Ap    94.744854   251Ap    94.852901   252Ap    95.320049  
     253Ap   118.998454  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74357872793888

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6427551043059339
    Two-Electron Energy =                 227.8991763763670804
    Total Energy =                       -296.7435787279388251



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:   212.8600      Y:   -17.3100      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -221.3759      Y:    18.0023      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.5159      Y:     0.6923      Z:     0.0000     Total:     8.5440

  Dipole Moment: [D]
     X:   -21.6452      Y:     1.7596      Z:     0.0000     Total:    21.7166


*** tstop() called on g1 at Wed Mar 13 12:52:41 2019
Module time:
	user time   =      81.76 seconds =       1.36 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    2706.56 seconds =      45.11 minutes
	system time =      23.15 seconds =       0.39 minutes
	total time  =        946 seconds =      15.77 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:52:41 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7435787279388819 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2122634529876250 [Eh]
	 Opposite-Spin Energy      =      -0.3820175508548830 [Eh]
	 Correlation Energy        =      -0.5942810038425080 [Eh]
	 Total Energy              =    -297.3378597317814069 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707544843292083 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4584210610258596 [Eh]
	 SCS Correlation Energy    =      -0.5291755453550679 [Eh]
	 SCS Total Energy          =    -297.2727542732939696 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:52:47 2019
Module time:
	user time   =       9.73 seconds =       0.16 minutes
	system time =       0.27 seconds =       0.00 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    2716.29 seconds =      45.27 minutes
	system time =      23.42 seconds =       0.39 minutes
	total time  =        952 seconds =      15.87 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33785973178141)

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


*** tstart() called on g1
*** at Wed Mar 13 12:52:47 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)           4.505627114074    -0.366401513779     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13220  B =      0.00637  C =      0.00608 [cm^-1]
  Rotational constants: A =   3963.34019  B =    190.88910  C =    182.33484 [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 2.7794994959E-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:  -241.09104596625414   -2.41091e+02   8.26667e-02 
   @DF-RHF iter   1:  -243.22971905934884   -2.13867e+00   1.04192e-02 
   @DF-RHF iter   2:  -243.36119513182464   -1.31476e-01   4.16098e-03 DIIS
   @DF-RHF iter   3:  -243.38510344975236   -2.39083e-02   1.01179e-03 DIIS
   @DF-RHF iter   4:  -243.38737209634672   -2.26865e-03   2.55752e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38754866402843   -1.76568e-04   8.30022e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38754866587453   -1.84610e-09   4.55756e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793838     2Ap   -15.792221     3Ap   -15.791988  
       4Ap   -11.601092     5Ap   -11.447513     6Ap    -1.525448  
       7Ap    -1.389828     8Ap    -1.375721     9Ap    -1.136061  
      10Ap    -1.037872    11Ap    -0.979959    12Ap    -0.940644  
      13Ap    -0.865170    14Ap    -0.861588     1App   -0.827947  
      15Ap    -0.801265     2App   -0.746788    16Ap    -0.727883  
       3App   -0.623845     4App   -0.594390  

    Virtual:                                                              

      17Ap    -0.030368     5App    0.006701    18Ap     0.007815  
      19Ap     0.024319    20Ap     0.047194    21Ap     0.075751  
      22Ap     0.093519    23Ap     0.111920     6App    0.116550  
      24Ap     0.120948     7App    0.140721    25Ap     0.165601  
      26Ap     0.177910    27Ap     0.222668    28Ap     0.268412  
      29Ap     0.316206    30Ap     0.332613    31Ap     0.370990  
       8App    0.470507    32Ap     0.496765    33Ap     0.521417  
       9App    0.533844    34Ap     0.544800    35Ap     0.567949  
      36Ap     0.575916    37Ap     0.697076    38Ap     0.710895  
      10App    0.723519    39Ap     0.725709    40Ap     0.742223  
      41Ap     0.775978    42Ap     0.812868    11App    0.817704  
      12App    0.839196    43Ap     0.856315    44Ap     0.876578  
      45Ap     0.897555    13App    0.924045    46Ap     0.925571  
      47Ap     0.941153    14App    0.953202    48Ap     0.956003  
      15App    0.956278    49Ap     0.977680    16App    1.059199  
      50Ap     1.063539    51Ap     1.091537    52Ap     1.096747  
      53Ap     1.117644    54Ap     1.193975    17App    1.221152  
      55Ap     1.241910    18App    1.288439    19App    1.300204  
      56Ap     1.301490    20App    1.378103    21App    1.398402  
      57Ap     1.408062    58Ap     1.436695    59Ap     1.523139  
      22App    1.618357    23App    1.666733    60Ap     1.744996  
      61Ap     1.789858    24App    1.849597    62Ap     1.884395  
      25App    1.891305    63Ap     1.930687    26App    1.939924  
      64Ap     1.952391    65Ap     1.976320    66Ap     2.001230  
      67Ap     2.013278    27App    2.066076    68Ap     2.098048  
      69Ap     2.110619    70Ap     2.164737    71Ap     2.272087  
      72Ap     2.333090    73Ap     2.417032    28App    2.423765  
      74Ap     2.433597    75Ap     2.501984    76Ap     2.579707  
      29App    2.595450    77Ap     2.636578    30App    2.652925  
      31App    2.686303    32App    2.778445    78Ap     2.805349  
      33App    2.927578    34App    2.973003    79Ap     3.070684  
      35App    3.115656    80Ap     3.138438    81Ap     3.174596  
      82Ap     3.182479    83Ap     3.260618    84Ap     3.341677  
      85Ap     3.388887    86Ap     3.439108    87Ap     3.811365  
      88Ap     3.876380    36App    7.705069    89Ap     7.719546  
      90Ap     7.764985    91Ap     9.182318    37App   10.135206  
      38App   10.136067    92Ap    10.136167    93Ap    10.143800  
      94Ap    10.221151    39App   53.921096    95Ap    53.982372  
      96Ap    54.193421    97Ap   128.438711  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38754866587453

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9390368981357824
    Two-Electron Energy =                 266.1084563479338954
    Total Energy =                       -243.3875486658745331


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           4.505627114074    -0.366401513779     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13220  B =      0.00637  C =      0.00608 [cm^-1]
  Rotational constants: A =   3963.34019  B =    190.88910  C =    182.33484 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.2032021238E-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:  -243.52188646754277   -2.43522e+02   1.33799e-02 
   @DF-RHF iter   1:  -243.66291403268980   -1.41028e-01   4.22734e-04 
   @DF-RHF iter   2:  -243.66384652942793   -9.32497e-04   7.48146e-05 DIIS
   @DF-RHF iter   3:  -243.66390985857274   -6.33291e-05   2.75828e-05 DIIS
   @DF-RHF iter   4:  -243.66391929209894   -9.43353e-06   7.07324e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66392030590791   -1.01381e-06   1.53417e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66392030590805   -1.42109e-13   9.49815e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789512     2Ap   -15.789432     3Ap   -15.787252  
       4Ap   -11.595732     5Ap   -11.440127     6Ap    -1.535204  
       7Ap    -1.400465     8Ap    -1.387147     9Ap    -1.142972  
      10Ap    -1.041996    11Ap    -0.976962    12Ap    -0.938346  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797590     2App   -0.745551    16Ap    -0.727184  
       3App   -0.622280     4App   -0.592860  

    Virtual:                                                              

      17Ap    -0.084434    18Ap    -0.058671    19Ap    -0.056481  
       5App   -0.047199    20Ap    -0.033294    21Ap    -0.029653  
      22Ap    -0.011570     6App   -0.011093    23Ap    -0.009706  
      24Ap     0.014036     7App    0.019745    25Ap     0.039110  
      26Ap     0.044788    27Ap     0.049395     8App    0.051828  
      28Ap     0.060334     9App    0.062147    10App    0.064076  
      29Ap     0.074516    30Ap     0.092571    31Ap     0.098536  
      11App    0.101841    12App    0.114945    32Ap     0.120769  
      13App    0.124854    33Ap     0.126108    34Ap     0.132825  
      35Ap     0.135161    14App    0.145838    36Ap     0.152551  
      37Ap     0.157082    38Ap     0.167555    15App    0.175487  
      39Ap     0.179859    16App    0.186090    40Ap     0.195718  
      41Ap     0.203454    42Ap     0.211135    17App    0.217299  
      43Ap     0.225587    18App    0.228721    44Ap     0.233721  
      45Ap     0.238474    46Ap     0.255248    19App    0.256847  
      47Ap     0.258175    48Ap     0.273139    49Ap     0.285564  
      20App    0.287102    50Ap     0.294255    51Ap     0.302068  
      52Ap     0.319325    21App    0.323513    53Ap     0.328279  
      22App    0.330528    23App    0.338314    54Ap     0.338759  
      55Ap     0.360465    56Ap     0.366097    57Ap     0.379489  
      58Ap     0.392214    59Ap     0.402517    24App    0.409708  
      60Ap     0.414319    25App    0.414369    61Ap     0.425361  
      62Ap     0.433975    26App    0.443462    63Ap     0.450399  
      64Ap     0.453423    65Ap     0.471614    66Ap     0.479447  
      27App    0.479546    67Ap     0.510511    68Ap     0.520375  
      28App    0.532366    69Ap     0.541637    29App    0.552460  
      70Ap     0.561453    30App    0.561993    71Ap     0.569644  
      31App    0.571545    72Ap     0.586981    32App    0.593449  
      33App    0.611877    73Ap     0.617921    34App    0.632855  
      74Ap     0.633659    75Ap     0.636590    76Ap     0.661629  
      35App    0.665225    77Ap     0.674609    78Ap     0.701487  
      79Ap     0.713925    80Ap     0.736760    36App    0.740724  
      81Ap     0.749339    82Ap     0.760840    37App    0.778639  
      83Ap     0.780736    38App    0.786999    84Ap     0.788870  
      85Ap     0.811173    86Ap     0.815953    87Ap     0.858080  
      88Ap     0.858618    89Ap     0.894539    90Ap     0.900944  
      39App    0.927818    91Ap     0.959399    40App    0.961505  
      92Ap     0.979915    93Ap     0.993932    41App    0.997280  
      94Ap     1.002581    95Ap     1.029123    96Ap     1.032665  
      97Ap     1.050135    42App    1.058549    43App    1.066537  
      98Ap     1.084846    44App    1.089227    45App    1.127746  
      99Ap     1.127922   100Ap     1.148760   101Ap     1.172713  
      46App    1.173589    47App    1.204980   102Ap     1.207786  
     103Ap     1.237847    48App    1.251300   104Ap     1.273951  
      49App    1.295160   105Ap     1.295924   106Ap     1.300446  
     107Ap     1.337939   108Ap     1.368568    50App    1.377465  
     109Ap     1.379387   110Ap     1.425262   111Ap     1.458132  
     112Ap     1.461104   113Ap     1.486997    51App    1.507093  
     114Ap     1.538007    52App    1.553179   115Ap     1.568068  
     116Ap     1.598547   117Ap     1.619929    53App    1.641577  
     118Ap     1.641662   119Ap     1.674947    54App    1.678548  
      55App    1.721035   120Ap     1.736840    56App    1.837035  
     121Ap     1.848150    57App    1.848215   122Ap     1.851723  
      58App    1.852509    59App    1.860112   123Ap     1.863917  
      60App    1.893323   124Ap     1.894746   125Ap     1.908618  
      61App    1.914512   126Ap     1.940303   127Ap     1.950128  
     128Ap     1.964679    62App    1.979102   129Ap     1.987528  
     130Ap     2.002675   131Ap     2.014152   132Ap     2.024054  
     133Ap     2.076354   134Ap     2.108709    63App    2.165383  
      64App    2.185533   135Ap     2.200317    65App    2.224497  
     136Ap     2.265690   137Ap     2.277733   138Ap     2.322795  
     139Ap     2.333436   140Ap     2.390751   141Ap     2.411147  
     142Ap     2.477862    66App    2.549933   143Ap     2.563764  
      67App    2.609221   144Ap     2.662486    68App    2.691759  
     145Ap     2.758683   146Ap     2.806573   147Ap     2.842111  
     148Ap     2.884255    69App    2.885206   149Ap     2.928895  
     150Ap     2.956129    70App    2.992353    71App    3.003506  
     151Ap     3.017706   152Ap     3.036449   153Ap     3.050903  
     154Ap     3.063622    72App    3.066455    73App    3.144119  
      74App    3.158987   155Ap     3.171623    75App    3.186241  
     156Ap     3.218874   157Ap     3.253481   158Ap     3.281550  
      76App    3.283658   159Ap     3.287562    77App    3.298867  
      78App    3.303354   160Ap     3.315921    79App    3.330707  
     161Ap     3.348090    80App    3.352874   162Ap     3.367639  
     163Ap     3.419758   164Ap     3.442089   165Ap     3.479544  
      81App    3.487089    82App    3.521957   166Ap     3.555202  
     167Ap     3.575831   168Ap     3.589599    83App    3.595093  
      84App    3.629218   169Ap     3.649588    85App    3.660726  
     170Ap     3.668497   171Ap     3.697298    86App    3.736014  
     172Ap     3.751078   173Ap     3.804737    87App    3.823789  
     174Ap     3.877730    88App    3.902142    89App    3.932818  
     175Ap     3.934746   176Ap     3.944342    90App    4.019539  
     177Ap     4.033650    91App    4.042974   178Ap     4.053799  
     179Ap     4.099077    92App    4.125217   180Ap     4.143828  
      93App    4.179843   181Ap     4.200341    94App    4.206353  
      95App    4.217295   182Ap     4.231153   183Ap     4.232292  
      96App    4.239383   184Ap     4.271622   185Ap     4.281957  
      97App    4.288131   186Ap     4.318143    98App    4.350603  
     187Ap     4.358003    99App    4.389318   188Ap     4.430286  
     189Ap     4.442587   100App    4.457319   190Ap     4.475561  
     191Ap     4.510582   192Ap     4.537637   193Ap     4.572795  
     194Ap     4.585629   195Ap     4.610187   196Ap     4.633363  
     101App    4.671989   197Ap     4.724430   198Ap     4.822417  
     199Ap     4.878618   200Ap     4.922856   201Ap     4.940890  
     202Ap     4.948161   102App    4.967049   103App    4.980996  
     203Ap     5.015429   104App    5.020604   204Ap     5.032505  
     105App    5.054115   106App    5.074382   205Ap     5.119675  
     107App    5.146023   108App    5.202236   206Ap     5.245267  
     109App    5.272964   207Ap     5.279237   208Ap     5.338087  
     209Ap     5.387353   110App    5.393275   111App    5.405957  
     210Ap     5.459787   211Ap     5.503498   112App    5.515886  
     212Ap     5.559729   113App    5.572185   213Ap     5.573428  
     114App    5.612310   214Ap     5.637242   215Ap     5.677327  
     115App    5.744201   216Ap     5.787478   116App    5.795369  
     217Ap     5.822679   117App    5.852745   118App    5.867231  
     218Ap     5.896964   219Ap     5.941877   220Ap     5.996377  
     119App    6.012868   221Ap     6.043425   120App    6.085568  
     222Ap     6.110284   223Ap     6.150109   224Ap     6.172548  
     225Ap     6.321545   226Ap     6.442821   227Ap     6.606802  
     228Ap     6.738839   229Ap     6.822794   230Ap     6.976536  
     231Ap     7.057504   232Ap     7.138259   233Ap     7.166610  
     234Ap     7.323990   121App   10.014766   235Ap    10.043613  
     122App   10.069820   236Ap    10.070625   123App   10.070981  
     237Ap    10.081627   124App   10.085982   238Ap    10.104788  
     239Ap    10.106270   240Ap    10.237001   125App   12.550259  
     241Ap    12.563767   126App   12.573576   242Ap    12.631095  
     243Ap    12.658019   244Ap    17.082446   245Ap    24.428599  
     246Ap    24.739565   247Ap    34.021716   248Ap    34.094836  
     249Ap    34.550327   127App   84.005375   250Ap    84.033779  
     251Ap    84.176897   252Ap    88.299971   253Ap   289.041609  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66392030590805

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988515233490034
    Two-Electron Energy =                 266.3918993331135994
    Total Energy =                       -243.6639203059080501



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:     0.5629

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g1 at Wed Mar 13 12:53:19 2019
Module time:
	user time   =      93.94 seconds =       1.57 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    2810.24 seconds =      46.84 minutes
	system time =      23.91 seconds =       0.40 minutes
	total time  =        984 seconds =      16.40 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:53:19 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639203059080501 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393053223088087 [Eh]
	 Opposite-Spin Energy      =      -0.8068304215043993 [Eh]
	 Correlation Energy        =      -1.0461357438132080 [Eh]
	 Total Energy              =    -244.7100560497212598 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797684407696029 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681965058052792 [Eh]
	 SCS Correlation Energy    =      -1.0479649465748822 [Eh]
	 SCS Total Energy          =    -244.7118852524829435 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:53:23 2019
Module time:
	user time   =      10.62 seconds =       0.18 minutes
	system time =       0.30 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2820.86 seconds =      47.01 minutes
	system time =      24.21 seconds =       0.40 minutes
	total time  =        988 seconds =      16.47 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71005604972126)

   ==> 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 12:53:23 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 = 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            4.505627114074    -0.366401513779     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13220  B =      0.00637  C =      0.00608 [cm^-1]
  Rotational constants: A =   3963.34019  B =    190.88910  C =    182.33484 [MHz]
  Nuclear repulsion =  310.654855059635167

  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 2.7794994959E-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:  -288.41747222969741   -2.88417e+02   2.58393e-01 
   @DF-RHF iter   1:  -428.88755862687640   -1.40470e+02   2.47538e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -419.31962438872461    9.56793e+00   2.10360e-01 DIIS
   @DF-RHF iter   3:  -507.55080030017257   -8.82312e+01   1.11002e-01 DIIS
   @DF-RHF iter   4:  -444.07511923618227    6.34757e+01   1.06087e-01 DIIS
   @DF-RHF iter   5:  -520.68669633440129   -7.66116e+01   6.55257e-02 DIIS
   @DF-RHF iter   6:  -539.94987972314755   -1.92632e+01   1.33431e-02 DIIS
   @DF-RHF iter   7:  -540.17288129480528   -2.23002e-01   7.42691e-03 DIIS
   @DF-RHF iter   8:  -540.24196800468178   -6.90867e-02   1.29137e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.24610095779144   -4.13295e-03   1.81297e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.24610193106730   -9.73276e-07   9.45114e-09 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.24610193106787   -5.68434e-13   6.17202e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.680141     2Ap   -15.661412     3Ap   -15.647720  
       4Ap   -11.472388     5Ap   -11.326510     6Ap    -7.576336  
       7Ap    -5.425818     8Ap    -5.424380     1App   -5.423895  
       9Ap    -2.119510    10Ap    -2.119121     2App   -2.118615  
       3App   -2.117154    11Ap    -2.117121    12Ap    -1.397612  
      13Ap    -1.258050    14Ap    -1.252165    15Ap    -1.009900  
      16Ap    -0.912539    17Ap    -0.852421    18Ap    -0.815466  
      19Ap    -0.742023    20Ap    -0.736094    21Ap    -0.720322  
       4App   -0.701085    22Ap    -0.669972     5App   -0.627060  
      23Ap    -0.602932     6App   -0.506152     7App   -0.458663  
      24Ap    -0.248805    25Ap    -0.240999     8App   -0.239366  

    Virtual:                                                              

      26Ap     0.097812    27Ap     0.131752     9App    0.131845  
      28Ap     0.169334    29Ap     0.194742    30Ap     0.210243  
      10App    0.222859    31Ap     0.232543    32Ap     0.257581  
      33Ap     0.333516    34Ap     0.344118    35Ap     0.440511  
      36Ap     0.451303    37Ap     0.491424    38Ap     0.571720  
      11App    0.591972    39Ap     0.615544    40Ap     0.647022  
      12App    0.656764    41Ap     0.670548    42Ap     0.684391  
      13App    0.690807    43Ap     0.701896    44Ap     0.705303  
      45Ap     0.716153    14App    0.750743    46Ap     0.750864  
      15App    0.754968    47Ap     0.754969    48Ap     0.811289  
      49Ap     0.821369    16App    0.838698    50Ap     0.851753  
      51Ap     0.873184    52Ap     0.882528    53Ap     0.892494  
      17App    0.934214    18App    0.964673    54Ap     0.970179  
      55Ap     1.014018    56Ap     1.041090    19App    1.065142  
      57Ap     1.072393    58Ap     1.190344    59Ap     1.237378  
      60Ap     1.281125    61Ap     1.325168    20App    1.349306  
      21App    1.403411    22App    1.426667    62Ap     1.430839  
      23App    1.504326    24App    1.531600    63Ap     1.537517  
      64Ap     1.558436    65Ap     1.650339    25App    1.734960  
      26App    1.800469    66Ap     1.864080    67Ap     1.913840  
      27App    1.970514    68Ap     2.008468    28App    2.013047  
      69Ap     2.049736    29App    2.063347    70Ap     2.078764  
      71Ap     2.104744    72Ap     2.131279    73Ap     2.134316  
      30App    2.193917    74Ap     2.223534    75Ap     2.251435  
      76Ap     2.292580    77Ap     2.402092    78Ap     2.466197  
      79Ap     2.546516    80Ap     2.548490    31App    2.551638  
      81Ap     2.625172    82Ap     2.710215    32App    2.724715  
      83Ap     2.761916    33App    2.777810    34App    2.806063  
      35App    2.908501    84Ap     2.928199    36App    3.052260  
      37App    3.102154    85Ap     3.196271    38App    3.238432  
      86Ap     3.266464    87Ap     3.303734    88Ap     3.311039  
      89Ap     3.386651    90Ap     3.467269    91Ap     3.510658  
      92Ap     3.575672    93Ap     3.945480    94Ap     4.001491  
      39App   19.289380    95Ap    19.324077    96Ap    19.442064  
      97Ap    56.584229  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.24610193106787

   => Energetics <=

    Nuclear Repulsion Energy =            310.6548550596351674
    One-Electron Energy =               -1465.3584218869975757
    Two-Electron Energy =                 614.4574648962945957
    Total Energy =                       -540.2461019310678694


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.505627114074    -0.366401513779     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13220  B =      0.00637  C =      0.00608 [cm^-1]
  Rotational constants: A =   3963.34019  B =    190.88910  C =    182.33484 [MHz]
  Nuclear repulsion =  310.654855059635167

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.2032021238E-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:  -540.38505890815202   -5.40385e+02   1.34336e-02 
   @DF-RHF iter   1:  -540.53531092824687   -1.50252e-01   4.45716e-04 
   @DF-RHF iter   2:  -540.53691697135378   -1.60604e-03   8.81865e-05 DIIS
   @DF-RHF iter   3:  -540.53705876541642   -1.41794e-04   3.59991e-05 DIIS
   @DF-RHF iter   4:  -540.53707910443086   -2.03390e-05   1.04394e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.53708307507748   -3.97065e-06   1.03568e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.53708307507918   -1.70530e-12   1.10563e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.675423     2Ap   -15.657784     3Ap   -15.647148  
       4Ap   -11.467652     5Ap   -11.319163     6Ap    -7.594779  
       7Ap    -5.443419     8Ap    -5.442843     1App   -5.442631  
       9Ap    -2.137458    10Ap    -2.137264     2App   -2.137012  
       3App   -2.136346    11Ap    -2.136331    12Ap    -1.408126  
      13Ap    -1.269770    14Ap    -1.263988    15Ap    -1.017324  
      16Ap    -0.916888    17Ap    -0.850515    18Ap    -0.813648  
      19Ap    -0.744441    20Ap    -0.737166    21Ap    -0.728542  
       4App   -0.699922    22Ap    -0.667167     5App   -0.625553  
      23Ap    -0.602446     6App   -0.504316     7App   -0.458352  
      24Ap    -0.263983    25Ap    -0.255946     8App   -0.254204  

    Virtual:                                                              

      26Ap     0.018135    27Ap     0.047336    28Ap     0.067456  
       9App    0.087287    29Ap     0.087653    30Ap     0.090490  
      31Ap     0.102445    10App    0.107397    11App    0.115996  
      32Ap     0.117168    33Ap     0.131319    34Ap     0.154546  
      12App    0.161311    35Ap     0.163378    36Ap     0.175167  
      13App    0.182153    37Ap     0.190671    14App    0.199141  
      38Ap     0.207764    15App    0.212615    39Ap     0.219278  
      40Ap     0.236068    16App    0.236860    41Ap     0.247206  
      42Ap     0.252879    43Ap     0.259507    17App    0.259994  
      44Ap     0.271246    45Ap     0.280533    46Ap     0.288006  
      18App    0.292109    19App    0.302730    47Ap     0.303414  
      48Ap     0.310082    49Ap     0.323927    50Ap     0.328424  
      20App    0.332315    51Ap     0.341923    21App    0.344272  
      52Ap     0.357898    53Ap     0.358890    22App    0.366009  
      54Ap     0.370042    55Ap     0.383365    23App    0.392820  
      56Ap     0.395225    57Ap     0.410171    58Ap     0.412744  
      24App    0.428973    59Ap     0.436548    25App    0.437791  
      60Ap     0.441149    26App    0.451545    27App    0.460665  
      61Ap     0.462180    62Ap     0.469775    63Ap     0.478165  
      64Ap     0.490893    65Ap     0.500778    66Ap     0.514761  
      28App    0.519115    67Ap     0.523802    68Ap     0.531785  
      29App    0.532064    69Ap     0.536618    30App    0.553378  
      70Ap     0.556653    71Ap     0.566343    72Ap     0.574186  
      73Ap     0.586867    74Ap     0.592259    31App    0.598427  
      32App    0.600376    75Ap     0.605855    33App    0.628639  
      76Ap     0.629022    34App    0.649326    77Ap     0.655655  
      78Ap     0.659444    79Ap     0.677878    35App    0.681826  
      80Ap     0.686564    36App    0.703457    81Ap     0.712096  
      82Ap     0.727103    37App    0.734958    83Ap     0.757673  
      38App    0.779176    84Ap     0.796855    85Ap     0.804270  
      86Ap     0.837096    87Ap     0.846304    39App    0.857716  
      88Ap     0.878970    89Ap     0.886810    40App    0.893145  
      90Ap     0.898487    41App    0.911637    91Ap     0.913595  
      92Ap     0.931990    93Ap     0.962148    94Ap     0.971758  
      95Ap     1.012198    96Ap     1.026855    42App    1.044268  
      97Ap     1.062348    98Ap     1.075503    43App    1.080179  
      99Ap     1.102531   100Ap     1.113256    44App    1.117531  
     101Ap     1.135651   102Ap     1.143876   103Ap     1.166420  
      45App    1.176884    46App    1.183976   104Ap     1.191425  
     105Ap     1.217473    47App    1.220942    48App    1.244829  
     106Ap     1.248499   107Ap     1.255648    49App    1.260118  
     108Ap     1.260832    50App    1.261659   109Ap     1.285239  
      51App    1.287812   110Ap     1.294507    52App    1.313440  
     111Ap     1.321282    53App    1.326269   112Ap     1.330154  
     113Ap     1.346188    54App    1.378641   114Ap     1.408015  
     115Ap     1.417819    55App    1.431182   116Ap     1.438763  
     117Ap     1.479104   118Ap     1.494685   119Ap     1.496296  
      56App    1.505578   120Ap     1.552200   121Ap     1.566068  
      57App    1.577535   122Ap     1.578641   123Ap     1.616811  
     124Ap     1.622768    58App    1.629767   125Ap     1.666718  
      59App    1.674688   126Ap     1.688034   127Ap     1.722628  
     128Ap     1.738345    60App    1.759570   129Ap     1.761748  
     130Ap     1.802302    61App    1.806691   131Ap     1.829564  
      62App    1.846350   132Ap     1.874908    63App    1.905548  
     133Ap     1.922473    64App    1.928521   134Ap     1.972469  
      65App    1.979874   135Ap     2.007364    66App    2.018378  
     136Ap     2.042839   137Ap     2.069791   138Ap     2.099686  
      67App    2.109045   139Ap     2.119534   140Ap     2.129183  
     141Ap     2.143894   142Ap     2.197757   143Ap     2.234120  
      68App    2.309105   144Ap     2.395909   145Ap     2.446560  
     146Ap     2.514942   147Ap     2.534748   148Ap     2.586954  
      69App    2.670218   149Ap     2.695787    70App    2.730063  
     150Ap     2.783262    71App    2.823945   151Ap     2.875759  
     152Ap     2.924495   153Ap     2.962904    72App    3.004445  
     154Ap     3.007328   155Ap     3.056483   156Ap     3.077497  
      73App    3.111627    74App    3.126233   157Ap     3.128027  
     158Ap     3.158815   159Ap     3.174432   160Ap     3.191005  
      75App    3.192852    76App    3.263997    77App    3.279139  
     161Ap     3.288918    78App    3.316993   162Ap     3.341261  
     163Ap     3.369080   164Ap     3.401165    79App    3.406096  
     165Ap     3.410144    80App    3.422724    81App    3.428453  
     166Ap     3.438744    82App    3.451114   167Ap     3.467494  
      83App    3.478237   168Ap     3.487294   169Ap     3.544280  
     170Ap     3.559996    84App    3.604877   171Ap     3.613411  
      85App    3.620577   172Ap     3.621554    86App    3.621913  
     173Ap     3.639259    87App    3.640887    88App    3.646120  
     174Ap     3.664470   175Ap     3.679909   176Ap     3.706239  
     177Ap     3.709121    89App    3.721694   178Ap     3.729293  
      90App    3.751459    91App    3.787341   179Ap     3.793239  
     180Ap     3.801028   181Ap     3.823657    92App    3.877118  
     182Ap     3.888707   183Ap     3.928602    93App    3.951365  
     184Ap     3.999836    94App    4.019263   185Ap     4.056972  
      95App    4.066609   186Ap     4.070645    96App    4.142198  
     187Ap     4.156582    97App    4.166668   188Ap     4.181458  
     189Ap     4.230078    98App    4.262069   190Ap     4.268469  
      99App    4.300455   100App    4.322869   191Ap     4.339224  
     192Ap     4.353287   101App    4.354622   102App    4.361072  
     193Ap     4.375418   194Ap     4.396738   103App    4.413069  
     195Ap     4.438085   104App    4.472136   196Ap     4.479288  
     105App    4.522094   197Ap     4.551242   198Ap     4.560447  
     106App    4.580945   199Ap     4.606342   200Ap     4.630752  
     201Ap     4.662133   202Ap     4.701245   203Ap     4.709921  
     204Ap     4.738882   205Ap     4.761529   107App    4.794934  
     206Ap     4.854866   207Ap     4.943248   208Ap     4.997996  
     209Ap     5.032891   210Ap     5.060417   211Ap     5.062156  
     212Ap     5.080837   108App    5.095485   109App    5.096548  
     110App    5.141159   213Ap     5.155446   214Ap     5.173274  
     111App    5.186644   112App    5.202199   215Ap     5.257034  
     113App    5.270812   114App    5.327932   216Ap     5.369625  
     217Ap     5.397799   115App    5.400445   218Ap     5.468064  
     219Ap     5.510277   116App    5.519610   117App    5.529414  
     220Ap     5.586948   221Ap     5.631372   118App    5.645575  
     222Ap     5.685429   119App    5.692017   223Ap     5.695271  
     120App    5.742397   224Ap     5.760438   225Ap     5.805402  
     121App    5.866495   226Ap     5.911686   122App    5.917648  
     227Ap     5.951076   123App    5.972272   124App    5.994578  
     228Ap     6.016936   229Ap     6.070583   230Ap     6.131803  
     125App    6.144136   231Ap     6.170717   126App    6.214575  
     232Ap     6.238428   233Ap     6.280158   234Ap     6.293766  
     235Ap     6.450842   236Ap     6.580449   237Ap     6.736743  
     238Ap     6.863767   239Ap     6.951264   240Ap     7.105979  
     241Ap     7.184230   242Ap     7.274354   243Ap     7.288893  
     244Ap     7.454150   245Ap    24.556294   246Ap    24.860793  
     247Ap    34.141623   248Ap    34.229431   249Ap    34.679879  
     127App   35.370880   250Ap    35.395038   251Ap    35.520327  
     252Ap    43.798230   253Ap   118.868290  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.53708307507918

   => Energetics <=

    Nuclear Repulsion Energy =            310.6548550596351674
    One-Electron Energy =               -1465.4687784485417978
    Two-Electron Energy =                 614.2768403138275062
    Total Energy =                       -540.5370830750791811



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:   212.8600      Y:   -17.3100      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -219.8306      Y:    18.3981      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -6.9706      Y:     1.0881      Z:     0.0000     Total:     7.0550

  Dipole Moment: [D]
     X:   -17.7175      Y:     2.7657      Z:     0.0000     Total:    17.9320


*** tstop() called on g1 at Wed Mar 13 12:53:55 2019
Module time:
	user time   =     103.69 seconds =       1.73 minutes
	system time =       1.05 seconds =       0.02 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    2924.55 seconds =      48.74 minutes
	system time =      25.27 seconds =       0.42 minutes
	total time  =       1020 seconds =      17.00 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:53:55 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5370830750791811 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4554432877806914 [Eh]
	 Opposite-Spin Energy      =      -1.1929313555690360 [Eh]
	 Correlation Energy        =      -1.6483746433497273 [Eh]
	 Total Energy              =    -542.1854577184288928 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1518144292602305 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4315176266828431 [Eh]
	 SCS Correlation Energy    =      -1.5833320559430737 [Eh]
	 SCS Total Energy          =    -542.1204151310222414 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:54:00 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   =    2938.21 seconds =      48.97 minutes
	system time =      25.69 seconds =       0.43 minutes
	total time  =       1025 seconds =      17.08 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18545771842889)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047915781503        0.000000000000        0.000000000000
        2     -542.185457718429      -86.308872069625      -86.308872069625

   => 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   -86.308872
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 12:54:00 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            4.605399153862    -0.359653174986     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13215  B =      0.00610  C =      0.00584 [cm^-1]
  Rotational constants: A =   3961.73781  B =    182.96338  C =    175.08694 [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 2.7796622270E-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:   -30.96964329969021   -3.09696e+01   2.54036e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -167.82602512935156   -1.36856e+02   2.75258e-01 
   @DF-RHF iter   2:  -290.10468418383351   -1.22279e+02   1.55588e-01 DIIS
   @DF-RHF iter   3:  -295.21442216825761   -5.10974e+00   3.23230e-02 DIIS
   @DF-RHF iter   4:  -296.67758633083622   -1.46316e+00   7.90218e-03 DIIS
   @DF-RHF iter   5:  -296.72395614347124   -4.63698e-02   1.46549e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72673611276497   -2.77997e-03   2.16063e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72673860226666   -2.48950e-06   3.79323e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72673860227502   -8.35598e-12   1.84483e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.437675     2Ap    -5.286193     3Ap    -5.286022  
       1App   -5.285924     4Ap    -1.979734     5Ap    -1.979703  
       2App   -1.979607     3App   -1.979422     6Ap    -1.979409  
       7Ap    -0.584298     4App   -0.105841     8Ap    -0.105617  
       9Ap    -0.104831  

    Virtual:                                                              

      10Ap     0.184898    11Ap     0.231248    12Ap     0.273575  
      13Ap     0.326054     5App    0.330498    14Ap     0.344505  
      15Ap     0.400822    16Ap     0.425444    17Ap     0.457038  
       6App    0.493953    18Ap     0.508522    19Ap     0.575971  
      20Ap     0.609550     7App    0.630097    21Ap     0.640395  
      22Ap     0.684888     8App    0.708202    23Ap     0.713698  
      24Ap     0.755421    25Ap     0.791056     9App    0.799664  
      10App    0.822309    26Ap     0.835219    27Ap     0.855532  
      28Ap     0.876699    29Ap     0.884787    11App    0.889196  
      12App    0.889404    30Ap     0.890974    31Ap     0.902025  
      13App    0.965925    32Ap     0.983595    33Ap     1.031505  
      34Ap     1.076269    35Ap     1.182410    36Ap     1.194293  
      37Ap     1.235818    38Ap     1.336963    39Ap     1.391002  
      14App    1.624407    40Ap     1.686603    41Ap     1.760245  
      42Ap     1.787468    43Ap     1.834300    44Ap     1.864628  
      45Ap     1.900857    46Ap     1.981494    15App    2.049912  
      47Ap     2.054883    16App    2.120775    17App    2.155681  
      48Ap     2.160570    49Ap     2.218771    18App    2.253846  
      50Ap     2.275193    19App    2.288272    51Ap     2.320042  
      20App    2.355647    21App    2.372468    52Ap     2.378333  
      53Ap     2.423207    54Ap     2.449411    55Ap     2.486958  
      22App    2.491891    56Ap     2.547754    23App    2.560462  
      57Ap     2.691247    58Ap     2.735908    59Ap     2.757039  
      24App    2.786024    60Ap     2.807570    25App    2.946873  
      61Ap     2.951591    26App    2.956668    62Ap     3.031470  
      63Ap     3.074344    64Ap     3.145925    27App    3.229874  
      65Ap     3.236520    66Ap     3.253865    67Ap     3.316470  
      68Ap     3.365611    69Ap     3.468381    70Ap     3.535127  
      28App    3.558423    71Ap     3.605080    72Ap     3.708064  
      73Ap     3.991596    29App    4.004080    30App    4.030315  
      31App    4.102202    32App    4.146763    33App    4.161124  
      34App    4.203257    35App    4.333779    74Ap     4.344434  
      75Ap     4.380429    36App    4.445185    76Ap     4.452749  
      37App    4.480017    77Ap     4.539139    78Ap     4.708629  
      79Ap     4.852073    80Ap     4.972732    81Ap     5.080314  
      82Ap     5.131975    38App    5.275380    83Ap     5.310556  
      84Ap     5.502269    85Ap     5.941480    86Ap     6.262175  
      87Ap     6.298096    88Ap     6.385463    89Ap     6.437693  
      39App   19.426515    90Ap    19.456089    91Ap    19.531595  
      92Ap    19.581346    93Ap    19.778172    94Ap    26.786869  
      95Ap    26.908806    96Ap    27.000183    97Ap    56.714289  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72673860227502

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2649234756472651
    Two-Electron Energy =                 228.5381848733722450
    Total Energy =                       -296.7267386022750202


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.605399153862    -0.359653174986     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13215  B =      0.00610  C =      0.00584 [cm^-1]
  Rotational constants: A =   3961.73781  B =    182.96338  C =    175.08694 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.2260035903E-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:  -296.73122642912722   -2.96731e+02   1.17908e-03 
   @DF-RHF iter   1:  -296.74242783547953   -1.12014e-02   1.57349e-04 
   @DF-RHF iter   2:  -296.74343887647620   -1.01104e-03   4.92653e-05 DIIS
   @DF-RHF iter   3:  -296.74357633006844   -1.37454e-04   1.31172e-05 DIIS
   @DF-RHF iter   4:  -296.74358057394784   -4.24388e-06   4.45102e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74358127143910   -6.97491e-07   3.15332e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74358127143933   -2.27374e-13   2.73099e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464605     2Ap    -5.312791     1App   -5.312789  
       3Ap    -5.312788     4Ap    -2.006691     5Ap    -2.006689  
       2App   -2.006689     6Ap    -2.006683     3App   -2.006683  
       7Ap    -0.607681     4App   -0.126083     8Ap    -0.126063  
       9Ap    -0.126035  

    Virtual:                                                              

      10Ap     0.127385    11Ap     0.157028    12Ap     0.179767  
       5App    0.182419    13Ap     0.184047    14Ap     0.188939  
      15Ap     0.215258     6App    0.220487    16Ap     0.237543  
      17Ap     0.246622    18Ap     0.260980     7App    0.265204  
      19Ap     0.288019    20Ap     0.303221     8App    0.305184  
      21Ap     0.317479    22Ap     0.322024    23Ap     0.328091  
       9App    0.330320    10App    0.340049    24Ap     0.350233  
      11App    0.366879    12App    0.372089    25Ap     0.372113  
      26Ap     0.381583    27Ap     0.384979    28Ap     0.390285  
      29Ap     0.395846    30Ap     0.416663    13App    0.423375  
      31Ap     0.427045    14App    0.432914    32Ap     0.435573  
      33Ap     0.449653    15App    0.453696    34Ap     0.464959  
      35Ap     0.480229    16App    0.482449    36Ap     0.492989  
      37Ap     0.503969    17App    0.504687    38Ap     0.514960  
      18App    0.535288    39Ap     0.542097    40Ap     0.548527  
      19App    0.551531    41Ap     0.566752    42Ap     0.570437  
      20App    0.576952    43Ap     0.581245    21App    0.583390  
      44Ap     0.600757    45Ap     0.605823    22App    0.619209  
      46Ap     0.625955    47Ap     0.630115    48Ap     0.645936  
      49Ap     0.662831    50Ap     0.672287    23App    0.678715  
      51Ap     0.679769    24App    0.687489    52Ap     0.697814  
      25App    0.719877    53Ap     0.722274    54Ap     0.726612  
      26App    0.730703    27App    0.741754    55Ap     0.742615  
      28App    0.753795    56Ap     0.756897    29App    0.770437  
      57Ap     0.773173    58Ap     0.777539    30App    0.788389  
      59Ap     0.800845    60Ap     0.805902    61Ap     0.824457  
      31App    0.827564    62Ap     0.842915    63Ap     0.855788  
      64Ap     0.867703    65Ap     0.878659    66Ap     0.888718  
      67Ap     0.906728    32App    0.908364    33App    0.917735  
      68Ap     0.926691    69Ap     0.961050    34App    0.987752  
      70Ap     0.994571    71Ap     1.024558    35App    1.025152  
      72Ap     1.050123    73Ap     1.052580    74Ap     1.091919  
      75Ap     1.122853    76Ap     1.134313    36App    1.153983  
      77Ap     1.155975    78Ap     1.226040    79Ap     1.238892  
      80Ap     1.277816    37App    1.340293    81Ap     1.356949  
      82Ap     1.382607    38App    1.387056    83Ap     1.388470  
      39App    1.392529    84Ap     1.398782    40App    1.409105  
      85Ap     1.419982    41App    1.420549    86Ap     1.423470  
      42App    1.437328    87Ap     1.454193    88Ap     1.480906  
      89Ap     1.484626    43App    1.485554    44App    1.501039  
      90Ap     1.505101    91Ap     1.508144    45App    1.514784  
      92Ap     1.519062    46App    1.546901    93Ap     1.550418  
      94Ap     1.560560    95Ap     1.594184    47App    1.610320  
      96Ap     1.610831    97Ap     1.615366    48App    1.644080  
      98Ap     1.655704    99Ap     1.673765    49App    1.675202  
     100Ap     1.680297    50App    1.699855    51App    1.705614  
     101Ap     1.708751   102Ap     1.719272   103Ap     1.724028  
      52App    1.744999   104Ap     1.757081   105Ap     1.766539  
     106Ap     1.773148   107Ap     1.802070    53App    1.808812  
      54App    1.820441   108Ap     1.836965   109Ap     1.853847  
     110Ap     1.875074    55App    1.908650   111Ap     1.911444  
     112Ap     1.918381   113Ap     1.942066   114Ap     1.954553  
      56App    1.958728   115Ap     1.968861    57App    2.031633  
     116Ap     2.039582    58App    2.041278   117Ap     2.059326  
      59App    2.072765   118Ap     2.092347   119Ap     2.131757  
     120Ap     2.146141   121Ap     2.174287    60App    2.178916  
     122Ap     2.205854   123Ap     2.253065    61App    2.253817  
      62App    2.276388   124Ap     2.327249   125Ap     2.409953  
     126Ap     2.428663    63App    2.480748    64App    2.496910  
     127Ap     2.508247   128Ap     2.517316   129Ap     2.573446  
     130Ap     2.607674   131Ap     2.639016    65App    2.703921  
     132Ap     2.722289    66App    2.790422   133Ap     2.808038  
     134Ap     2.905780   135Ap     2.980583   136Ap     3.005582  
     137Ap     3.160867   138Ap     3.198975   139Ap     3.223873  
     140Ap     3.351728   141Ap     3.363048   142Ap     3.566498  
     143Ap     3.617726    67App    3.739444    68App    3.749567  
     144Ap     3.750176    69App    3.751869   145Ap     3.760719  
      70App    3.771503   146Ap     3.772666   147Ap     3.805185  
      71App    3.815089   148Ap     3.845999    72App    3.854858  
      73App    3.922301    74App    3.941493   149Ap     3.958181  
      75App    3.963819    76App    3.980054   150Ap     4.029588  
     151Ap     4.041263    77App    4.047557   152Ap     4.129071  
      78App    4.131123    79App    4.137430   153Ap     4.159731  
     154Ap     4.175033   155Ap     4.245664   156Ap     4.256323  
      80App    4.288002   157Ap     4.316693    81App    4.341472  
     158Ap     4.350804   159Ap     4.360667   160Ap     4.417206  
      82App    4.435857   161Ap     4.474015    83App    4.475284  
      84App    4.497443   162Ap     4.518436   163Ap     4.557098  
      85App    4.589682   164Ap     4.608593   165Ap     4.668190  
      86App    4.692812   166Ap     4.696370   167Ap     4.701266  
      87App    4.702321    88App    4.726432    89App    4.746433  
     168Ap     4.752089   169Ap     4.774650    90App    4.784225  
      91App    4.806243   170Ap     4.822578   171Ap     4.825489  
     172Ap     4.851346    92App    4.879040   173Ap     4.881108  
      93App    4.891048   174Ap     4.895389    94App    4.922632  
      95App    4.940807   175Ap     4.945925    96App    4.962076  
     176Ap     4.969972    97App    4.977293   177Ap     4.989245  
      98App    4.997008   178Ap     5.002004    99App    5.013206  
     179Ap     5.037354   180Ap     5.060979   181Ap     5.086447  
     182Ap     5.113064   100App    5.123966   183Ap     5.133745  
     101App    5.141275   184Ap     5.170061   185Ap     5.203296  
     186Ap     5.220946   102App    5.230341   187Ap     5.283751  
     188Ap     5.289135   189Ap     5.349488   103App    5.350376  
     190Ap     5.396524   191Ap     5.436662   192Ap     5.514244  
     193Ap     5.520978   104App    5.549700   194Ap     5.550643  
     195Ap     5.593255   196Ap     5.601143   197Ap     5.661360  
     198Ap     5.738483   199Ap     5.843511   200Ap     5.893241  
     201Ap     5.911859   202Ap     5.978724   203Ap     5.991433  
     105App    6.035582   204Ap     6.115735   106App    6.146860  
     205Ap     6.259948   206Ap     6.282701   107App    6.283359  
     108App    6.371158   109App    6.420287   207Ap     6.426268  
     110App    6.506775   208Ap     6.521459   111App    6.526883  
     112App    6.575915   209Ap     6.602768   113App    6.653623  
     210Ap     6.682442   114App    6.813386   211Ap     6.817254  
     115App    6.845272   212Ap     6.857025   213Ap     6.994449  
     214Ap     7.035938   116App    7.121005   215Ap     7.188084  
     216Ap     7.196999   117App    7.251911   118App    7.345458  
     217Ap     7.355454   119App    7.405411   120App    7.445606  
     121App    7.465780   122App    7.473856   218Ap     7.520314  
     123App    7.570946   124App    7.615374   219Ap     7.655789  
     220Ap     7.720464   125App    7.817570   221Ap     7.886283  
     126App    7.953853   222Ap     8.008058   223Ap     8.023202  
     224Ap     8.115183   225Ap     8.156200   226Ap     8.233490  
     227Ap     8.398591   228Ap     8.439348   229Ap     8.733681  
     230Ap     8.766822   231Ap     8.894931   232Ap     8.898385  
     233Ap     9.004671   234Ap     9.474778   235Ap     9.520589  
     236Ap     9.565603   237Ap     9.658311   238Ap     9.861803  
     239Ap     9.918452   240Ap    11.543472   241Ap    11.726323  
     242Ap    14.993194   243Ap    15.058143   244Ap    15.415980  
     127App   35.500401   245Ap    35.521289   246Ap    35.627810  
     247Ap    43.899512   248Ap    67.440912   249Ap    67.624912  
     250Ap    94.742258   251Ap    94.848527   252Ap    95.316759  
     253Ap   118.991076  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358127143933

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6426201705652375
    Two-Electron Energy =                 227.8990388991259124
    Total Energy =                       -296.7435812714393251



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:   217.5736      Y:   -16.9912      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -226.2781      Y:    17.6707      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.7045      Y:     0.6795      Z:     0.0000     Total:     8.7310

  Dipole Moment: [D]
     X:   -22.1246      Y:     1.7272      Z:     0.0000     Total:    22.1919


*** tstop() called on g1 at Wed Mar 13 12:54:27 2019
Module time:
	user time   =      81.59 seconds =       1.36 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         27 seconds =       0.45 minutes
Total time:
	user time   =    3020.21 seconds =      50.34 minutes
	system time =      26.22 seconds =       0.44 minutes
	total time  =       1052 seconds =      17.53 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:54:27 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7435812714393251 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2121916447715504 [Eh]
	 Opposite-Spin Energy      =      -0.3817941944961624 [Eh]
	 Correlation Energy        =      -0.5939858392677129 [Eh]
	 Total Energy              =    -297.3375671107070275 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707305482571835 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4581530333953949 [Eh]
	 SCS Correlation Energy    =      -0.5288835816525783 [Eh]
	 SCS Total Energy          =    -297.2724648530918898 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:54:31 2019
Module time:
	user time   =       9.56 seconds =       0.16 minutes
	system time =       0.26 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3029.77 seconds =      50.50 minutes
	system time =      26.48 seconds =       0.44 minutes
	total time  =       1056 seconds =      17.60 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33756711070703)

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


*** tstart() called on g1
*** at Wed Mar 13 12:54:31 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)           4.605399153862    -0.359653174986     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13215  B =      0.00610  C =      0.00584 [cm^-1]
  Rotational constants: A =   3961.73781  B =    182.96338  C =    175.08694 [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 2.7796622270E-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:  -241.09113299738152   -2.41091e+02   8.20910e-02 
   @DF-RHF iter   1:  -243.22969949499728   -2.13857e+00   1.04191e-02 
   @DF-RHF iter   2:  -243.36117585926155   -1.31476e-01   4.27456e-03 DIIS
   @DF-RHF iter   3:  -243.38508243255100   -2.39066e-02   1.02942e-03 DIIS
   @DF-RHF iter   4:  -243.38735097075991   -2.26854e-03   2.53996e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38752752564633   -1.76555e-04   8.44695e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38752752749255   -1.84622e-09   4.55997e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793836     2Ap   -15.792200     3Ap   -15.791984  
       4Ap   -11.601087     5Ap   -11.447509     6Ap    -1.525447  
       7Ap    -1.389827     8Ap    -1.375720     9Ap    -1.136061  
      10Ap    -1.037869    11Ap    -0.979955    12Ap    -0.940642  
      13Ap    -0.865168    14Ap    -0.861586     1App   -0.827948  
      15Ap    -0.801265     2App   -0.746787    16Ap    -0.727882  
       3App   -0.623844     4App   -0.594391  

    Virtual:                                                              

      17Ap    -0.030435     5App    0.006728    18Ap     0.007734  
      19Ap     0.024619    20Ap     0.047721    21Ap     0.075959  
      22Ap     0.092281    23Ap     0.112171     6App    0.116571  
      24Ap     0.120577     7App    0.143053    25Ap     0.164433  
      26Ap     0.176767    27Ap     0.222319    28Ap     0.261469  
      29Ap     0.315789    30Ap     0.331845    31Ap     0.370472  
       8App    0.470486    32Ap     0.496856    33Ap     0.521294  
       9App    0.533839    34Ap     0.544858    35Ap     0.567685  
      36Ap     0.575807    37Ap     0.697064    38Ap     0.710054  
      10App    0.723518    39Ap     0.725634    40Ap     0.742334  
      41Ap     0.776115    42Ap     0.808028    11App    0.817719  
      12App    0.839240    43Ap     0.856772    44Ap     0.876123  
      45Ap     0.899388    46Ap     0.923672    13App    0.925307  
      47Ap     0.941355    14App    0.955324    48Ap     0.958636  
      15App    0.958877    49Ap     0.976291    50Ap     1.058988  
      16App    1.061369    51Ap     1.089133    52Ap     1.096506  
      53Ap     1.116062    54Ap     1.193730    17App    1.220718  
      55Ap     1.231459    18App    1.288412    19App    1.300203  
      56Ap     1.300735    20App    1.378094    21App    1.398226  
      57Ap     1.407204    58Ap     1.436136    59Ap     1.522659  
      22App    1.618358    23App    1.666686    60Ap     1.744714  
      61Ap     1.789143    24App    1.849584    62Ap     1.883820  
      25App    1.891298    63Ap     1.929778    26App    1.939921  
      64Ap     1.952338    65Ap     1.976193    66Ap     2.001124  
      67Ap     2.013222    27App    2.066055    68Ap     2.097035  
      69Ap     2.109044    70Ap     2.164549    71Ap     2.272027  
      72Ap     2.333224    73Ap     2.416777    28App    2.423726  
      74Ap     2.433406    75Ap     2.501856    76Ap     2.579054  
      29App    2.595395    77Ap     2.635908    30App    2.652892  
      31App    2.686302    32App    2.778399    78Ap     2.805024  
      33App    2.927574    34App    2.972970    79Ap     3.070538  
      35App    3.115657    80Ap     3.138382    81Ap     3.173601  
      82Ap     3.182456    83Ap     3.260243    84Ap     3.341337  
      85Ap     3.388448    86Ap     3.437874    87Ap     3.811333  
      88Ap     3.876030    36App    7.707763    89Ap     7.720798  
      90Ap     7.766757    91Ap     9.179702    37App   10.138151  
      38App   10.138989    92Ap    10.139035    93Ap    10.144856  
      94Ap    10.208988    39App   53.923273    95Ap    53.978054  
      96Ap    54.189377    97Ap   128.428434  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38752752749255

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9391035343218164
    Two-Electron Energy =                 266.1085441225018826
    Total Energy =                       -243.3875275274925798


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           4.605399153862    -0.359653174986     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13215  B =      0.00610  C =      0.00584 [cm^-1]
  Rotational constants: A =   3961.73781  B =    182.96338  C =    175.08694 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.2260035903E-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:  -243.52189905958497   -2.43522e+02   1.33786e-02 
   @DF-RHF iter   1:  -243.66291296110342   -1.41014e-01   4.22723e-04 
   @DF-RHF iter   2:  -243.66384618910507   -9.33228e-04   7.48275e-05 DIIS
   @DF-RHF iter   3:  -243.66390960097070   -6.34119e-05   2.75844e-05 DIIS
   @DF-RHF iter   4:  -243.66391904285896   -9.44189e-06   7.07868e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66392005888841   -1.01603e-06   1.53811e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66392005888832    8.52651e-14   7.83426e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789514     2Ap   -15.789432     3Ap   -15.787252  
       4Ap   -11.595732     5Ap   -11.440127     6Ap    -1.535204  
       7Ap    -1.400466     8Ap    -1.387147     9Ap    -1.142972  
      10Ap    -1.041996    11Ap    -0.976962    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858977     1App   -0.826239  
      15Ap    -0.797590     2App   -0.745551    16Ap    -0.727184  
       3App   -0.622280     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084504    18Ap    -0.058650    19Ap    -0.056298  
       5App   -0.046500    20Ap    -0.033245    21Ap    -0.029368  
      22Ap    -0.011631     6App   -0.011163    23Ap    -0.009948  
      24Ap     0.013450     7App    0.019623    25Ap     0.038871  
      26Ap     0.044446    27Ap     0.048677     8App    0.051698  
      28Ap     0.060279     9App    0.062002    10App    0.064365  
      29Ap     0.074237    30Ap     0.092733    31Ap     0.098500  
      11App    0.102007    12App    0.115424    32Ap     0.121358  
      13App    0.124363    33Ap     0.126010    34Ap     0.132187  
      35Ap     0.135185    14App    0.144681    36Ap     0.152475  
      37Ap     0.156581    38Ap     0.167454    15App    0.173753  
      39Ap     0.179144    16App    0.185964    40Ap     0.193537  
      41Ap     0.203580    42Ap     0.210866    17App    0.215450  
      43Ap     0.225635    18App    0.227990    44Ap     0.232641  
      45Ap     0.236946    46Ap     0.254043    19App    0.256741  
      47Ap     0.257479    48Ap     0.271265    49Ap     0.285577  
      20App    0.286640    50Ap     0.291999    51Ap     0.301768  
      52Ap     0.319045    21App    0.322702    53Ap     0.327753  
      22App    0.330381    23App    0.338118    54Ap     0.338354  
      55Ap     0.359914    56Ap     0.365975    57Ap     0.378410  
      58Ap     0.391666    59Ap     0.401510    24App    0.408370  
      25App    0.413310    60Ap     0.413511    61Ap     0.425475  
      62Ap     0.433281    26App    0.443047    63Ap     0.449217  
      64Ap     0.452454    65Ap     0.466912    27App    0.478669  
      66Ap     0.479288    67Ap     0.510287    68Ap     0.517525  
      28App    0.531854    69Ap     0.538856    29App    0.551667  
      30App    0.560277    70Ap     0.560859    71Ap     0.570080  
      31App    0.571957    72Ap     0.586984    32App    0.596131  
      33App    0.611039    73Ap     0.618829    34App    0.630980  
      74Ap     0.631907    75Ap     0.634323    76Ap     0.660289  
      35App    0.664429    77Ap     0.674340    78Ap     0.700030  
      79Ap     0.711794    80Ap     0.734813    36App    0.740330  
      81Ap     0.743875    82Ap     0.760684    37App    0.777074  
      83Ap     0.779687    38App    0.786677    84Ap     0.788734  
      85Ap     0.808979    86Ap     0.813563    87Ap     0.856342  
      88Ap     0.858184    89Ap     0.893807    90Ap     0.899828  
      39App    0.927761    91Ap     0.958789    40App    0.961502  
      92Ap     0.978563    93Ap     0.993681    41App    0.996030  
      94Ap     1.001511    95Ap     1.025753    96Ap     1.031175  
      97Ap     1.049026    42App    1.058394    43App    1.066419  
      98Ap     1.084511    44App    1.089150    45App    1.126402  
      99Ap     1.127473   100Ap     1.146009   101Ap     1.172416  
      46App    1.172622    47App    1.204913   102Ap     1.206798  
     103Ap     1.238077    48App    1.250431   104Ap     1.273059  
     105Ap     1.293449    49App    1.293776   106Ap     1.300108  
     107Ap     1.339172   108Ap     1.367856    50App    1.376365  
     109Ap     1.379444   110Ap     1.424931   111Ap     1.454856  
     112Ap     1.459365   113Ap     1.487855    51App    1.506954  
     114Ap     1.536729    52App    1.552796   115Ap     1.568336  
     116Ap     1.597140   117Ap     1.619729   118Ap     1.640105  
      53App    1.641341   119Ap     1.675665    54App    1.678646  
      55App    1.719876   120Ap     1.735945    56App    1.840169  
      57App    1.849712   121Ap     1.849753    58App    1.853126  
     122Ap     1.853148    59App    1.860599   123Ap     1.862933  
      60App    1.890539   124Ap     1.892270   125Ap     1.912335  
      61App    1.914841   126Ap     1.937836   127Ap     1.948259  
     128Ap     1.965164   129Ap     1.977279    62App    1.978960  
     130Ap     1.999910   131Ap     2.007282   132Ap     2.022043  
     133Ap     2.062732   134Ap     2.105923    63App    2.166889  
      64App    2.188098   135Ap     2.200612    65App    2.220501  
     136Ap     2.263232   137Ap     2.276572   138Ap     2.307574  
     139Ap     2.328456   140Ap     2.390101   141Ap     2.410941  
     142Ap     2.472107    66App    2.549544   143Ap     2.563499  
      67App    2.607955   144Ap     2.658453    68App    2.691400  
     145Ap     2.758649   146Ap     2.806011   147Ap     2.841651  
     148Ap     2.883859    69App    2.885023   149Ap     2.924857  
     150Ap     2.953361    70App    2.992306    71App    3.003392  
     151Ap     3.005361   152Ap     3.035929   153Ap     3.049217  
     154Ap     3.061331    72App    3.066224    73App    3.143320  
      74App    3.158837   155Ap     3.167001    75App    3.186211  
     156Ap     3.217290   157Ap     3.249866   158Ap     3.280526  
      76App    3.283443   159Ap     3.286702    77App    3.298788  
      78App    3.302741   160Ap     3.313347    79App    3.330198  
     161Ap     3.346446    80App    3.352747   162Ap     3.367095  
     163Ap     3.419528   164Ap     3.440775   165Ap     3.478548  
      81App    3.487082    82App    3.521894   166Ap     3.554796  
     167Ap     3.574619   168Ap     3.589320    83App    3.594799  
      84App    3.629187   169Ap     3.648079    85App    3.660499  
     170Ap     3.667467   171Ap     3.697061    86App    3.735629  
     172Ap     3.750055   173Ap     3.803809    87App    3.823615  
     174Ap     3.877616    88App    3.901971    89App    3.932623  
     175Ap     3.933777   176Ap     3.943991    90App    4.019422  
     177Ap     4.033365    91App    4.042822   178Ap     4.052558  
     179Ap     4.098830    92App    4.124948   180Ap     4.142372  
      93App    4.179762   181Ap     4.195482    94App    4.206311  
      95App    4.216875   182Ap     4.226722   183Ap     4.231457  
      96App    4.239328   184Ap     4.266532   185Ap     4.274983  
      97App    4.288080   186Ap     4.315683    98App    4.350291  
     187Ap     4.357703    99App    4.389089   188Ap     4.430151  
     189Ap     4.440423   100App    4.456823   190Ap     4.474251  
     191Ap     4.509984   192Ap     4.536847   193Ap     4.570834  
     194Ap     4.584359   195Ap     4.609523   196Ap     4.631871  
     101App    4.671956   197Ap     4.722560   198Ap     4.822219  
     199Ap     4.876437   200Ap     4.921929   201Ap     4.940496  
     202Ap     4.947394   102App    4.966756   103App    4.980992  
     203Ap     5.008254   104App    5.020290   204Ap     5.031171  
     105App    5.053143   106App    5.074239   205Ap     5.117352  
     107App    5.145588   108App    5.202179   206Ap     5.245076  
     109App    5.272824   207Ap     5.278292   208Ap     5.336650  
     209Ap     5.386967   110App    5.393221   111App    5.405359  
     210Ap     5.459415   211Ap     5.503101   112App    5.515881  
     212Ap     5.559362   113App    5.571933   213Ap     5.572793  
     114App    5.612118   214Ap     5.637041   215Ap     5.677023  
     115App    5.744194   216Ap     5.786523   116App    5.795320  
     217Ap     5.822373   117App    5.852541   118App    5.867166  
     218Ap     5.896221   219Ap     5.941767   220Ap     5.995519  
     119App    6.012876   221Ap     6.042412   120App    6.085539  
     222Ap     6.110058   223Ap     6.149905   224Ap     6.172486  
     225Ap     6.321432   226Ap     6.442594   227Ap     6.606699  
     228Ap     6.737918   229Ap     6.821528   230Ap     6.974188  
     231Ap     7.055382   232Ap     7.134272   233Ap     7.166560  
     234Ap     7.322666   121App   10.017085   235Ap    10.042649  
     122App   10.072692   236Ap    10.073297   123App   10.073603  
     237Ap    10.082783   124App   10.087063   238Ap    10.103575  
     239Ap    10.106148   240Ap    10.203502   125App   12.553048  
     241Ap    12.564661   126App   12.572867   242Ap    12.627690  
     243Ap    12.658750   244Ap    17.056492   245Ap    24.427671  
     246Ap    24.739181   247Ap    34.020998   248Ap    34.093473  
     249Ap    34.549644   127App   84.007945   250Ap    84.032414  
     251Ap    84.154805   252Ap    88.267273   253Ap   289.019195  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66392005888832

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988393386075813
    Two-Electron Energy =                 266.3918873953919046
    Total Energy =                       -243.6639200588883227



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:     0.5629

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g1 at Wed Mar 13 12:55:04 2019
Module time:
	user time   =      90.38 seconds =       1.51 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    3120.16 seconds =      52.00 minutes
	system time =      26.95 seconds =       0.45 minutes
	total time  =       1089 seconds =      18.15 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:55:04 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639200588883227 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393030758940173 [Eh]
	 Opposite-Spin Energy      =      -0.8068211464683939 [Eh]
	 Correlation Energy        =      -1.0461242223624112 [Eh]
	 Total Energy              =    -244.7100442812507310 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797676919646724 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681853757620726 [Eh]
	 SCS Correlation Energy    =      -1.0479530677267450 [Eh]
	 SCS Total Energy          =    -244.7118731266150746 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:55:08 2019
Module time:
	user time   =      10.55 seconds =       0.18 minutes
	system time =       0.31 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3130.71 seconds =      52.18 minutes
	system time =      27.26 seconds =       0.45 minutes
	total time  =       1093 seconds =      18.22 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71004428125073)

   ==> 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 12:55:08 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            4.605399153862    -0.359653174986     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13215  B =      0.00610  C =      0.00584 [cm^-1]
  Rotational constants: A =   3961.73781  B =    182.96338  C =    175.08694 [MHz]
  Nuclear repulsion =  308.197717917905493

  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 2.7796622270E-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:  -288.41725658532482   -2.88417e+02   2.59150e-01 
   @DF-RHF iter   1:  -428.36450128036876   -1.39947e+02   2.48775e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -419.11675275451648    9.24775e+00   2.06861e-01 DIIS
   @DF-RHF iter   3:  -507.46177229050170   -8.83450e+01   1.11386e-01 DIIS
   @DF-RHF iter   4:  -442.90188446505817    6.45599e+01   1.03676e-01 DIIS
   @DF-RHF iter   5:  -519.86599090288496   -7.69641e+01   6.89477e-02 DIIS
   @DF-RHF iter   6:  -538.38235829260884   -1.85164e+01   2.36726e-02 DIIS
   @DF-RHF iter   7:  -540.05619606558264   -1.67384e+00   1.03114e-02 DIIS
   @DF-RHF iter   8:  -540.21943857003168   -1.63243e-01   4.02383e-03 DIIS
   @DF-RHF iter   9:  -540.23971311267610   -2.02745e-02   1.20189e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.24370018505272   -3.98707e-03   2.36592e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.24370191483661   -1.72978e-06   2.67791e-08 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.24370191483854   -1.93268e-12   7.08321e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.682610     2Ap   -15.664292     3Ap   -15.651871  
       4Ap   -11.475443     5Ap   -11.329111     6Ap    -7.573284  
       7Ap    -5.422758     8Ap    -5.421301     1App   -5.420861  
       9Ap    -2.116426    10Ap    -2.116028     2App   -2.115569  
       3App   -2.114079    11Ap    -2.114051    12Ap    -1.400564  
      13Ap    -1.261143    14Ap    -1.254965    15Ap    -1.012749  
      16Ap    -0.915272    17Ap    -0.855213    18Ap    -0.818232  
      19Ap    -0.744286    20Ap    -0.738036    21Ap    -0.718176  
       4App   -0.703990    22Ap    -0.673119     5App   -0.629603  
      23Ap    -0.605663     6App   -0.508638     7App   -0.462047  
      24Ap    -0.245014    25Ap    -0.237773     8App   -0.236327  

    Virtual:                                                              

      26Ap     0.095891     9App    0.129031    27Ap     0.129842  
      28Ap     0.167374    29Ap     0.192515    30Ap     0.205029  
      10App    0.220796    31Ap     0.229971    32Ap     0.254177  
      33Ap     0.328550    34Ap     0.341156    35Ap     0.438027  
      36Ap     0.448189    37Ap     0.488979    38Ap     0.571350  
      11App    0.589524    39Ap     0.613589    40Ap     0.644646  
      12App    0.654283    41Ap     0.668122    42Ap     0.682194  
      13App    0.693626    43Ap     0.700140    44Ap     0.705831  
      45Ap     0.718549    46Ap     0.752751    14App    0.754385  
      47Ap     0.757935    15App    0.758067    48Ap     0.808748  
      49Ap     0.813353    16App    0.836273    50Ap     0.843944  
      51Ap     0.868794    52Ap     0.876679    53Ap     0.888310  
      17App    0.931734    18App    0.961983    54Ap     0.967709  
      55Ap     1.010863    56Ap     1.035585    19App    1.061225  
      57Ap     1.068157    58Ap     1.183935    59Ap     1.233840  
      60Ap     1.269754    61Ap     1.321710    20App    1.346171  
      21App    1.401132    22App    1.423873    62Ap     1.427292  
      23App    1.501496    24App    1.528217    63Ap     1.534011  
      64Ap     1.555336    65Ap     1.647018    25App    1.732599  
      26App    1.797259    66Ap     1.861373    67Ap     1.910601  
      27App    1.967914    68Ap     2.005321    28App    2.010430  
      69Ap     2.046495    29App    2.060675    70Ap     2.075741  
      71Ap     2.101770    72Ap     2.128532    73Ap     2.131325  
      30App    2.190967    74Ap     2.220643    75Ap     2.245881  
      76Ap     2.289486    77Ap     2.399081    78Ap     2.463255  
      79Ap     2.543940    80Ap     2.545459    31App    2.548725  
      81Ap     2.622358    82Ap     2.706780    32App    2.721735  
      83Ap     2.758457    33App    2.774967    34App    2.803454  
      35App    2.905403    84Ap     2.925214    36App    3.049439  
      37App    3.099097    85Ap     3.193390    38App    3.235682  
      86Ap     3.263374    87Ap     3.299872    88Ap     3.308114  
      89Ap     3.383395    90Ap     3.464366    91Ap     3.507469  
      92Ap     3.571117    93Ap     3.942276    94Ap     3.998236  
      39App   19.291946    95Ap    19.323016    96Ap    19.441303  
      97Ap    56.578811  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.24370191483854

   => Energetics <=

    Nuclear Repulsion Energy =            308.1977179179054929
    One-Electron Energy =               -1460.4058543623159494
    Two-Electron Energy =                 611.9644345295719177
    Total Energy =                       -540.2437019148385389


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.605399153862    -0.359653174986     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13215  B =      0.00610  C =      0.00584 [cm^-1]
  Rotational constants: A =   3961.73781  B =    182.96338  C =    175.08694 [MHz]
  Nuclear repulsion =  308.197717917905493

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.2260035903E-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:  -540.38267790717487   -5.40383e+02   1.34319e-02 
   @DF-RHF iter   1:  -540.53308971759452   -1.50412e-01   4.46195e-04 
   @DF-RHF iter   2:  -540.53471300035437   -1.62328e-03   8.83314e-05 DIIS
   @DF-RHF iter   3:  -540.53485682849157   -1.43828e-04   3.59521e-05 DIIS
   @DF-RHF iter   4:  -540.53487735749502   -2.05290e-05   1.04425e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.53488140109175   -4.04360e-06   1.09999e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.53488140109459   -2.84217e-12   1.32382e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.677860     2Ap   -15.660558     3Ap   -15.651182  
       4Ap   -11.470653     5Ap   -11.321737     6Ap    -7.592336  
       7Ap    -5.440994     8Ap    -5.440377     1App   -5.440179  
       9Ap    -2.135019    10Ap    -2.134813     2App   -2.134580  
       3App   -2.133868    11Ap    -2.133855    12Ap    -1.411012  
      13Ap    -1.272789    14Ap    -1.266728    15Ap    -1.020119  
      16Ap    -0.919587    17Ap    -0.853242    18Ap    -0.816349  
      19Ap    -0.743445    20Ap    -0.738740    21Ap    -0.730434  
       4App   -0.702780    22Ap    -0.670242     5App   -0.628073  
      23Ap    -0.605134     6App   -0.506771     7App   -0.461655  
      24Ap    -0.260646    25Ap    -0.253130     8App   -0.251591  

    Virtual:                                                              

      26Ap     0.016691    27Ap     0.045974    28Ap     0.066120  
      29Ap     0.087214     9App    0.087473    30Ap     0.089443  
      31Ap     0.104027    10App    0.105432    11App    0.114541  
      32Ap     0.116387    33Ap     0.129591    34Ap     0.152439  
      12App    0.159442    35Ap     0.161573    36Ap     0.173183  
      13App    0.180578    37Ap     0.190014    14App    0.198097  
      38Ap     0.206274    15App    0.211122    39Ap     0.217107  
      40Ap     0.234612    16App    0.236196    41Ap     0.243477  
      42Ap     0.251426    17App    0.257962    43Ap     0.258452  
      44Ap     0.269698    45Ap     0.278943    46Ap     0.286662  
      18App    0.290455    19App    0.300237    47Ap     0.302300  
      48Ap     0.309221    49Ap     0.322457    50Ap     0.326637  
      20App    0.330728    51Ap     0.339491    21App    0.341188  
      52Ap     0.355666    53Ap     0.357350    22App    0.363950  
      54Ap     0.367947    55Ap     0.381460    23App    0.391517  
      56Ap     0.392446    57Ap     0.408543    58Ap     0.412550  
      24App    0.426568    59Ap     0.433850    25App    0.435664  
      60Ap     0.439068    26App    0.449121    61Ap     0.461572  
      27App    0.462425    62Ap     0.468436    63Ap     0.475121  
      64Ap     0.488031    65Ap     0.499630    66Ap     0.512472  
      28App    0.516975    67Ap     0.524393    68Ap     0.527523  
      29App    0.530311    69Ap     0.535050    30App    0.551150  
      70Ap     0.553206    71Ap     0.564670    72Ap     0.570029  
      73Ap     0.585512    74Ap     0.589765    31App    0.594995  
      32App    0.603117    75Ap     0.605660    33App    0.625273  
      76Ap     0.633650    34App    0.645231    77Ap     0.650196  
      78Ap     0.654554    79Ap     0.675733    35App    0.677887  
      80Ap     0.684801    36App    0.700410    81Ap     0.706802  
      82Ap     0.721940    37App    0.732057    83Ap     0.754416  
      38App    0.775807    84Ap     0.791304    85Ap     0.800896  
      86Ap     0.832729    87Ap     0.843270    39App    0.854901  
      88Ap     0.875727    89Ap     0.883163    40App    0.889554  
      90Ap     0.894872    41App    0.908841    91Ap     0.909737  
      92Ap     0.928502    93Ap     0.958139    94Ap     0.969533  
      95Ap     1.008274    96Ap     1.022906    42App    1.041964  
      97Ap     1.050618    98Ap     1.072067    43App    1.077836  
      99Ap     1.098861   100Ap     1.111532    44App    1.114180  
     101Ap     1.130808   102Ap     1.137806   103Ap     1.162283  
      45App    1.174294    46App    1.181726   104Ap     1.186983  
     105Ap     1.213976    47App    1.217400    48App    1.243009  
     106Ap     1.247306    49App    1.261995   107Ap     1.262572  
      50App    1.262596   108Ap     1.269329   109Ap     1.285523  
      51App    1.286351   110Ap     1.305211    52App    1.310566  
     111Ap     1.319931    53App    1.323645   112Ap     1.328704  
     113Ap     1.349195    54App    1.375400   114Ap     1.397487  
     115Ap     1.415483    55App    1.425588   116Ap     1.431674  
     117Ap     1.472862   118Ap     1.489882   119Ap     1.493567  
      56App    1.502511   120Ap     1.547107   121Ap     1.559737  
     122Ap     1.575534    57App    1.579482   123Ap     1.613408  
     124Ap     1.620404    58App    1.626977   125Ap     1.663228  
      59App    1.671541   126Ap     1.685318   127Ap     1.717207  
     128Ap     1.735691    60App    1.757132   129Ap     1.757772  
     130Ap     1.799900    61App    1.803679   131Ap     1.811333  
      62App    1.843093   132Ap     1.864580    63App    1.907668  
     133Ap     1.922607    64App    1.927765   134Ap     1.966372  
      65App    1.975844   135Ap     2.002198    66App    2.015818  
     136Ap     2.036693   137Ap     2.066473   138Ap     2.089573  
      67App    2.105918   139Ap     2.115829   140Ap     2.124582  
     141Ap     2.140279   142Ap     2.190273   143Ap     2.229310  
      68App    2.305014   144Ap     2.392228   145Ap     2.441555  
     146Ap     2.511919   147Ap     2.531862   148Ap     2.580936  
      69App    2.667370   149Ap     2.692174    70App    2.726460  
     150Ap     2.779072    71App    2.820346   151Ap     2.873231  
     152Ap     2.921674   153Ap     2.959786    72App    3.001742  
     154Ap     3.004619   155Ap     3.050853   156Ap     3.072254  
      73App    3.109097   157Ap     3.121216    74App    3.123443  
     158Ap     3.155992   159Ap     3.170282   160Ap     3.186408  
      75App    3.189856    76App    3.260732    77App    3.276511  
     161Ap     3.285360    78App    3.313918   162Ap     3.337315  
     163Ap     3.366285   164Ap     3.398270    79App    3.403552  
     165Ap     3.407522    80App    3.419837    81App    3.425043  
     166Ap     3.437055    82App    3.447923   167Ap     3.463786  
      83App    3.475419   168Ap     3.484176   169Ap     3.541605  
     170Ap     3.557116    84App    3.602492   171Ap     3.610814  
      85App    3.622866   172Ap     3.623676    86App    3.623850  
      87App    3.638854   173Ap     3.639461    88App    3.644850  
     174Ap     3.664320   175Ap     3.676425   176Ap     3.695490  
     177Ap     3.705358    89App    3.718975   178Ap     3.721113  
      90App    3.748743    91App    3.784432   179Ap     3.785755  
     180Ap     3.793133   181Ap     3.820837    92App    3.873130  
     182Ap     3.882876   183Ap     3.923397    93App    3.948331  
     184Ap     3.997101    94App    4.016663   185Ap     4.053227  
      95App    4.063525   186Ap     4.067111    96App    4.139481  
     187Ap     4.153739    97App    4.163886   188Ap     4.176623  
     189Ap     4.227077    98App    4.258721   190Ap     4.264537  
      99App    4.297899   100App    4.320428   191Ap     4.336290  
     192Ap     4.350174   101App    4.351276   102App    4.358016  
     193Ap     4.370187   194Ap     4.393795   103App    4.410402  
     195Ap     4.434922   104App    4.469432   196Ap     4.476544  
     105App    4.518559   197Ap     4.548574   198Ap     4.556741  
     106App    4.577679   199Ap     4.602425   200Ap     4.627561  
     201Ap     4.658480   202Ap     4.696379   203Ap     4.706530  
     204Ap     4.735410   205Ap     4.757230   107App    4.792213  
     206Ap     4.850041   207Ap     4.939892   208Ap     4.984817  
     209Ap     5.025594   210Ap     5.050401   211Ap     5.058865  
     212Ap     5.073756   108App    5.092634   109App    5.093882  
     110App    5.138265   213Ap     5.149272   214Ap     5.161859  
     111App    5.182554   112App    5.199333   215Ap     5.249794  
     113App    5.267523   114App    5.324998   216Ap     5.366736  
     217Ap     5.394136   115App    5.397325   218Ap     5.463128  
     219Ap     5.507199   116App    5.516826   117App    5.525979  
     220Ap     5.583787   221Ap     5.628058   118App    5.642581  
     222Ap     5.682468   119App    5.689225   223Ap     5.691852  
     120App    5.739070   224Ap     5.757571   225Ap     5.802150  
     121App    5.863891   226Ap     5.907962   122App    5.914987  
     227Ap     5.947854   123App    5.969545   124App    5.991605  
     228Ap     6.013645   229Ap     6.067689   230Ap     6.127604  
     125App    6.141180   231Ap     6.166845   126App    6.211473  
     232Ap     6.235200   233Ap     6.276827   234Ap     6.291125  
     235Ap     6.447792   236Ap     6.576815   237Ap     6.733687  
     238Ap     6.860036   239Ap     6.947309   240Ap     7.101456  
     241Ap     7.179492   242Ap     7.265761   243Ap     7.286188  
     244Ap     7.449370   245Ap    24.552383   246Ap    24.857834  
     247Ap    34.138346   248Ap    34.224856   249Ap    34.675977  
     127App   35.372940   250Ap    35.393753   251Ap    35.500478  
     252Ap    43.771918   253Ap   118.863335  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.53488140109459

   => Energetics <=

    Nuclear Repulsion Energy =            308.1977179179054929
    One-Electron Energy =               -1460.5042366442958155
    Two-Electron Energy =                 611.7716373252957283
    Total Energy =                       -540.5348814010945944



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:   217.5736      Y:   -16.9912      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -224.7708      Y:    18.0753      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.1972      Y:     1.0842      Z:     0.0000     Total:     7.2784

  Dipole Moment: [D]
     X:   -18.2936      Y:     2.7557      Z:     0.0000     Total:    18.5000


*** tstop() called on g1 at Wed Mar 13 12:55:40 2019
Module time:
	user time   =     103.65 seconds =       1.73 minutes
	system time =       1.07 seconds =       0.02 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    3234.36 seconds =      53.91 minutes
	system time =      28.33 seconds =       0.47 minutes
	total time  =       1125 seconds =      18.75 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:55:40 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5348814010945944 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4549251447583569 [Eh]
	 Opposite-Spin Energy      =      -1.1922668775768850 [Eh]
	 Correlation Energy        =      -1.6471920223352419 [Eh]
	 Total Energy              =    -542.1820734234298698 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1516417149194523 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4307202530922620 [Eh]
	 SCS Correlation Energy    =      -1.5823619680117142 [Eh]
	 SCS Total Energy          =    -542.1172433691062906 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:55:45 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   =    3247.91 seconds =      54.13 minutes
	system time =      28.76 seconds =       0.48 minutes
	total time  =       1130 seconds =      18.83 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.18207342342987)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047611391958        0.000000000000        0.000000000000
        2     -542.182073423430      -84.376202138067      -84.376202138067

   => 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   -84.376202
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 12:55:45 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       
    ------------   -----------------  -----------------  -----------------  -----------------
      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            4.705171193650    -0.352904836192     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13210  B =      0.00585  C =      0.00561 [cm^-1]
  Rotational constants: A =   3960.25318  B =    175.51450  C =    168.25094 [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 2.7797517737E-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:   -30.96846950139146   -3.09685e+01   2.52830e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -167.14852695214998   -1.36180e+02   2.75436e-01 
   @DF-RHF iter   2:  -290.11296506310862   -1.22964e+02   1.55674e-01 DIIS
   @DF-RHF iter   3:  -295.21513485087678   -5.10217e+00   3.20785e-02 DIIS
   @DF-RHF iter   4:  -296.67733815185250   -1.46220e+00   7.87046e-03 DIIS
   @DF-RHF iter   5:  -296.72388822158825   -4.65501e-02   1.41327e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72667131515783   -2.78309e-03   2.16288e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72667374796038   -2.43280e-06   3.72481e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72667374796868   -8.29914e-12   1.71951e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.437516     2Ap    -5.286036     3Ap    -5.285858  
       1App   -5.285768     4Ap    -1.979576     5Ap    -1.979541  
       2App   -1.979452     3App   -1.979259     6Ap    -1.979249  
       7Ap    -0.584168     4App   -0.105714     8Ap    -0.105514  
       9Ap    -0.104721  

    Virtual:                                                              

      10Ap     0.183202    11Ap     0.229657    12Ap     0.271341  
      13Ap     0.323937     5App    0.328963    14Ap     0.341924  
      15Ap     0.397967    16Ap     0.423716    17Ap     0.453637  
       6App    0.491829    18Ap     0.505726    19Ap     0.574200  
      20Ap     0.605071     7App    0.627848    21Ap     0.638365  
      22Ap     0.682516     8App    0.706385    23Ap     0.711221  
      24Ap     0.751406    25Ap     0.789475     9App    0.797549  
      10App    0.822228    26Ap     0.835989    27Ap     0.856437  
      28Ap     0.874091    29Ap     0.880750    11App    0.889362  
      12App    0.889625    30Ap     0.890209    31Ap     0.898834  
      13App    0.962774    32Ap     0.972400    33Ap     1.027788  
      34Ap     1.069011    35Ap     1.180027    36Ap     1.184590  
      37Ap     1.227715    38Ap     1.333593    39Ap     1.388048  
      14App    1.622568    40Ap     1.684488    41Ap     1.758201  
      42Ap     1.784858    43Ap     1.832256    44Ap     1.861778  
      45Ap     1.895748    46Ap     1.978288    15App    2.047718  
      47Ap     2.051611    16App    2.119474    17App    2.153405  
      48Ap     2.158453    49Ap     2.215454    18App    2.251781  
      50Ap     2.273046    19App    2.286311    51Ap     2.316718  
      20App    2.351496    21App    2.370427    52Ap     2.375738  
      53Ap     2.421348    54Ap     2.447253    55Ap     2.482422  
      22App    2.489685    56Ap     2.544285    23App    2.557876  
      57Ap     2.688448    58Ap     2.733476    59Ap     2.754491  
      24App    2.783684    60Ap     2.805263    25App    2.944477  
      61Ap     2.948762    26App    2.954088    62Ap     3.028813  
      63Ap     3.071138    64Ap     3.142909    27App    3.227211  
      65Ap     3.233497    66Ap     3.250795    67Ap     3.314068  
      68Ap     3.361503    69Ap     3.463963    70Ap     3.532657  
      28App    3.556016    71Ap     3.602531    72Ap     3.702769  
      73Ap     3.988716    29App    4.002267    30App    4.028056  
      31App    4.099453    32App    4.144089    33App    4.159269  
      34App    4.200866    35App    4.330319    74Ap     4.341976  
      75Ap     4.376289    36App    4.442737    76Ap     4.449789  
      37App    4.477137    77Ap     4.536274    78Ap     4.705112  
      79Ap     4.849642    80Ap     4.969673    81Ap     5.078014  
      82Ap     5.129004    38App    5.273304    83Ap     5.308207  
      84Ap     5.499808    85Ap     5.938140    86Ap     6.260491  
      87Ap     6.295507    88Ap     6.383402    89Ap     6.434655  
      39App   19.426323    90Ap    19.452791    91Ap    19.527475  
      92Ap    19.577168    93Ap    19.775583    94Ap    26.782369  
      95Ap    26.906064    96Ap    26.997873    97Ap    56.706183  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72667374796868

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2686035243984861
    Two-Electron Energy =                 228.5419297764298108
    Total Energy =                       -296.7266737479686753


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.705171193650    -0.352904836192     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13210  B =      0.00585  C =      0.00561 [cm^-1]
  Rotational constants: A =   3960.25318  B =    175.51450  C =    168.25094 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.2512142132E-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:  -296.73116655118571   -2.96731e+02   1.18570e-03 
   @DF-RHF iter   1:  -296.74242775737213   -1.12612e-02   1.57750e-04 
   @DF-RHF iter   2:  -296.74344199606844   -1.01424e-03   4.92907e-05 DIIS
   @DF-RHF iter   3:  -296.74357971725266   -1.37721e-04   1.28636e-05 DIIS
   @DF-RHF iter   4:  -296.74358386651056   -4.14926e-06   4.42803e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74358454662740   -6.80117e-07   3.06243e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74358454662729    1.13687e-13   2.62362e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464612     2Ap    -5.312798     1App   -5.312796  
       3Ap    -5.312795     4Ap    -2.006699     5Ap    -2.006697  
       2App   -2.006697     6Ap    -2.006691     3App   -2.006691  
       7Ap    -0.607688     4App   -0.126089     8Ap    -0.126070  
       9Ap    -0.126041  

    Virtual:                                                              

      10Ap     0.126222    11Ap     0.155996    12Ap     0.179542  
       5App    0.182480    13Ap     0.184221    14Ap     0.188710  
      15Ap     0.214002     6App    0.219121    16Ap     0.236321  
      17Ap     0.244712    18Ap     0.259939     7App    0.264056  
      19Ap     0.286639    20Ap     0.301537     8App    0.303574  
      21Ap     0.316138    22Ap     0.320741    23Ap     0.326549  
       9App    0.329589    10App    0.338974    24Ap     0.348801  
      11App    0.365104    12App    0.369855    25Ap     0.370537  
      26Ap     0.380069    27Ap     0.383639    28Ap     0.388822  
      29Ap     0.394290    30Ap     0.415508    13App    0.421847  
      31Ap     0.425393    14App    0.431676    32Ap     0.434153  
      33Ap     0.448093    15App    0.451352    34Ap     0.463330  
      35Ap     0.478705    16App    0.480026    36Ap     0.491322  
      37Ap     0.502419    17App    0.502698    38Ap     0.512679  
      18App    0.533364    39Ap     0.539311    40Ap     0.546960  
      19App    0.549494    41Ap     0.564873    42Ap     0.569096  
      20App    0.575172    43Ap     0.575709    21App    0.581580  
      44Ap     0.598513    45Ap     0.605177    22App    0.618870  
      46Ap     0.623877    47Ap     0.628671    48Ap     0.644554  
      49Ap     0.661726    50Ap     0.671885    23App    0.677078  
      51Ap     0.678511    24App    0.683990    52Ap     0.696464  
      25App    0.719453    53Ap     0.719933    54Ap     0.724927  
      26App    0.729497    27App    0.739184    55Ap     0.741321  
      56Ap     0.749426    28App    0.752512    29App    0.766469  
      57Ap     0.770683    58Ap     0.773669    30App    0.784074  
      59Ap     0.797864    60Ap     0.803623    61Ap     0.820791  
      31App    0.824363    62Ap     0.840181    63Ap     0.853080  
      64Ap     0.865506    65Ap     0.876893    66Ap     0.886812  
      67Ap     0.903442    32App    0.905391    33App    0.915694  
      68Ap     0.918421    69Ap     0.957549    34App    0.981744  
      70Ap     0.991611    71Ap     1.021208    35App    1.022350  
      72Ap     1.043888    73Ap     1.050126    74Ap     1.089734  
      75Ap     1.119433    76Ap     1.130808    77Ap     1.149316  
      36App    1.151958    78Ap     1.215803    79Ap     1.232861  
      80Ap     1.276675    37App    1.338713    81Ap     1.351088  
      82Ap     1.380073    38App    1.386994    83Ap     1.388093  
      39App    1.391526    84Ap     1.398176    40App    1.406446  
      41App    1.417292    85Ap     1.419238    86Ap     1.425990  
      42App    1.434919    87Ap     1.453907    88Ap     1.474806  
      43App    1.482720    89Ap     1.483449    44App    1.499062  
      90Ap     1.505472    91Ap     1.508198    45App    1.512835  
      92Ap     1.515415    46App    1.545395    93Ap     1.546837  
      94Ap     1.557657    95Ap     1.592579    47App    1.607977  
      96Ap     1.610104    97Ap     1.613229    48App    1.642371  
      98Ap     1.652648    99Ap     1.671918    49App    1.673098  
     100Ap     1.677557    50App    1.697751    51App    1.704228  
     101Ap     1.706654   102Ap     1.717679   103Ap     1.723028  
      52App    1.741876   104Ap     1.751312   105Ap     1.762420  
     106Ap     1.770027   107Ap     1.795308    53App    1.802892  
      54App    1.818034   108Ap     1.837087   109Ap     1.852310  
     110Ap     1.872136   111Ap     1.901583    55App    1.906347  
     112Ap     1.913728   113Ap     1.933541   114Ap     1.947939  
      56App    1.956086   115Ap     1.968779    57App    2.031376  
     116Ap     2.037363    58App    2.040218   117Ap     2.056124  
      59App    2.067102   118Ap     2.090557   119Ap     2.126791  
     120Ap     2.137817   121Ap     2.170090    60App    2.176732  
     122Ap     2.198649   123Ap     2.250088    61App    2.250872  
      62App    2.273900   124Ap     2.315908   125Ap     2.402993  
     126Ap     2.423133    63App    2.478380    64App    2.494284  
     127Ap     2.504344   128Ap     2.515182   129Ap     2.570575  
     130Ap     2.605144   131Ap     2.631508    65App    2.701433  
     132Ap     2.719506    66App    2.787665   133Ap     2.805344  
     134Ap     2.901266   135Ap     2.975278   136Ap     3.002662  
     137Ap     3.157875   138Ap     3.196625   139Ap     3.220774  
     140Ap     3.348213   141Ap     3.359729   142Ap     3.563771  
     143Ap     3.614406    67App    3.737452    68App    3.749472  
     144Ap     3.749961    69App    3.751391   145Ap     3.761866  
      70App    3.768653   146Ap     3.771990   147Ap     3.804441  
      71App    3.813044   148Ap     3.827778    72App    3.852829  
      73App    3.920548    74App    3.939511   149Ap     3.953923  
      75App    3.961610    76App    3.977844   150Ap     4.026164  
     151Ap     4.039645    77App    4.044362   152Ap     4.126787  
      78App    4.128847    79App    4.135323   153Ap     4.157105  
     154Ap     4.171976   155Ap     4.242544   156Ap     4.253641  
      80App    4.285777   157Ap     4.313952    81App    4.339299  
     158Ap     4.347788   159Ap     4.357032   160Ap     4.414700  
      82App    4.432966   161Ap     4.471563    83App    4.472645  
      84App    4.494971   162Ap     4.515563   163Ap     4.554701  
      85App    4.586941   164Ap     4.605400   165Ap     4.665195  
      86App    4.690424   166Ap     4.692506   167Ap     4.698662  
      87App    4.699964    88App    4.724061    89App    4.744840  
     168Ap     4.749079   169Ap     4.771739    90App    4.782029  
      91App    4.803722   170Ap     4.819867   171Ap     4.823058  
     172Ap     4.848708    92App    4.877467   173Ap     4.878913  
      93App    4.889197   174Ap     4.892253    94App    4.920544  
      95App    4.938477   175Ap     4.943926    96App    4.959696  
     176Ap     4.967466    97App    4.975188   177Ap     4.985383  
      98App    4.993401   178Ap     4.997210    99App    5.011073  
     179Ap     5.032224   180Ap     5.058866   181Ap     5.082024  
     182Ap     5.107259   100App    5.121617   183Ap     5.127888  
     101App    5.139308   184Ap     5.148822   185Ap     5.200177  
     186Ap     5.217832   102App    5.227697   187Ap     5.281474  
     188Ap     5.286422   189Ap     5.343668   103App    5.346767  
     190Ap     5.390569   191Ap     5.432835   192Ap     5.507295  
     193Ap     5.517212   104App    5.547371   194Ap     5.548225  
     195Ap     5.590128   196Ap     5.599106   197Ap     5.658136  
     198Ap     5.735523   199Ap     5.840206   200Ap     5.889619  
     201Ap     5.908758   202Ap     5.976413   203Ap     5.984488  
     105App    6.033296   204Ap     6.113528   106App    6.144514  
     205Ap     6.257226   206Ap     6.279492   107App    6.281323  
     108App    6.368818   109App    6.418194   207Ap     6.423307  
     110App    6.504242   208Ap     6.519387   111App    6.524930  
     112App    6.572936   209Ap     6.600698   113App    6.650994  
     210Ap     6.679910   114App    6.810601   211Ap     6.813844  
     115App    6.843067   212Ap     6.854731   213Ap     6.991606  
     214Ap     7.032831   116App    7.118209   215Ap     7.184012  
     216Ap     7.194066   117App    7.249807   118App    7.343087  
     217Ap     7.353414   119App    7.402379   120App    7.443029  
     121App    7.463516   122App    7.471038   218Ap     7.517517  
     123App    7.568345   124App    7.613140   219Ap     7.652362  
     220Ap     7.718406   125App    7.814596   221Ap     7.884145  
     126App    7.951867   222Ap     8.004695   223Ap     8.019470  
     224Ap     8.112442   225Ap     8.153728   226Ap     8.230922  
     227Ap     8.395866   228Ap     8.435348   229Ap     8.731360  
     230Ap     8.764992   231Ap     8.892346   232Ap     8.895649  
     233Ap     8.998169   234Ap     9.473160   235Ap     9.518554  
     236Ap     9.563395   237Ap     9.654642   238Ap     9.859349  
     239Ap     9.913894   240Ap    11.541211   241Ap    11.723794  
     242Ap    14.990938   243Ap    15.054810   244Ap    15.412912  
     127App   35.500147   245Ap    35.518016   246Ap    35.609533  
     247Ap    43.873483   248Ap    67.437343   249Ap    67.622425  
     250Ap    94.739707   251Ap    94.844307   252Ap    95.313085  
     253Ap   118.984389  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358454662729

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6424416103861859
    Two-Electron Energy =                 227.8988570637589248
    Total Energy =                       -296.7435845466272895



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:   222.2871      Y:   -16.6723      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -231.1802      Y:    17.3391      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.8931      Y:     0.6668      Z:     0.0000     Total:     8.9181

  Dipole Moment: [D]
     X:   -22.6040      Y:     1.6948      Z:     0.0000     Total:    22.6675


*** tstop() called on g1 at Wed Mar 13 12:56:12 2019
Module time:
	user time   =      81.52 seconds =       1.36 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =         27 seconds =       0.45 minutes
Total time:
	user time   =    3329.82 seconds =      55.50 minutes
	system time =      29.26 seconds =       0.49 minutes
	total time  =       1157 seconds =      19.28 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:56:12 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7435845466272895 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2121273486681123 [Eh]
	 Opposite-Spin Energy      =      -0.3815966650731063 [Eh]
	 Correlation Energy        =      -0.5937240137412186 [Eh]
	 Total Energy              =    -297.3373085603685126 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707091162227041 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4579159980877275 [Eh]
	 SCS Correlation Energy    =      -0.5286251143104317 [Eh]
	 SCS Total Energy          =    -297.2722096609377331 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:56:16 2019
Module time:
	user time   =       9.75 seconds =       0.16 minutes
	system time =       0.28 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3339.57 seconds =      55.66 minutes
	system time =      29.54 seconds =       0.49 minutes
	total time  =       1161 seconds =      19.35 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33730856036851)

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


*** tstart() called on g1
*** at Wed Mar 13 12:56:16 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 = 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)           4.705171193650    -0.352904836192     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13210  B =      0.00585  C =      0.00561 [cm^-1]
  Rotational constants: A =   3960.25318  B =    175.51450  C =    168.25094 [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 2.7797517737E-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:  -241.09118781086002   -2.41091e+02   8.26519e-02 
   @DF-RHF iter   1:  -243.22968184832115   -2.13849e+00   1.03476e-02 
   @DF-RHF iter   2:  -243.36115823420329   -1.31476e-01   4.27443e-03 DIIS
   @DF-RHF iter   3:  -243.38506335839114   -2.39051e-02   1.01876e-03 DIIS
   @DF-RHF iter   4:  -243.38733181011426   -2.26845e-03   2.55745e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38750835323103   -1.76543e-04   8.44682e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38750835507750   -1.84647e-09   4.59374e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793834     2Ap   -15.792182     3Ap   -15.791981  
       4Ap   -11.601084     5Ap   -11.447505     6Ap    -1.525447  
       7Ap    -1.389826     8Ap    -1.375719     9Ap    -1.136061  
      10Ap    -1.037867    11Ap    -0.979952    12Ap    -0.940642  
      13Ap    -0.865166    14Ap    -0.861585     1App   -0.827951  
      15Ap    -0.801266     2App   -0.746787    16Ap    -0.727882  
       3App   -0.623844     4App   -0.594392  

    Virtual:                                                              

      17Ap    -0.030349     5App    0.006746    18Ap     0.007708  
      19Ap     0.024895    20Ap     0.048289    21Ap     0.076169  
      22Ap     0.091080    23Ap     0.112454     6App    0.116585  
      24Ap     0.120242     7App    0.145319    25Ap     0.163408  
      26Ap     0.175589    27Ap     0.221935    28Ap     0.254832  
      29Ap     0.315446    30Ap     0.331139    31Ap     0.370066  
       8App    0.470470    32Ap     0.496888    33Ap     0.521154  
       9App    0.533835    34Ap     0.544906    35Ap     0.567416  
      36Ap     0.575692    37Ap     0.697050    38Ap     0.709213  
      10App    0.723517    39Ap     0.725601    40Ap     0.742451  
      41Ap     0.776176    42Ap     0.803462    11App    0.817729  
      12App    0.839265    43Ap     0.856969    44Ap     0.876541  
      45Ap     0.901112    46Ap     0.922505    13App    0.926036  
      47Ap     0.941683    14App    0.957709    48Ap     0.961167  
      15App    0.961408    49Ap     0.975083    50Ap     1.053002  
      16App    1.063555    51Ap     1.086819    52Ap     1.096648  
      53Ap     1.115116    54Ap     1.193340    55Ap     1.220281  
      17App    1.220403    18App    1.288395    56Ap     1.300062  
      19App    1.300202    20App    1.378088    21App    1.398101  
      57Ap     1.406554    58Ap     1.435678    59Ap     1.522079  
      22App    1.618359    23App    1.666655    60Ap     1.744491  
      61Ap     1.788511    24App    1.849575    62Ap     1.883394  
      25App    1.891294    63Ap     1.929111    26App    1.939918  
      64Ap     1.952285    65Ap     1.976102    66Ap     2.001072  
      67Ap     2.013173    27App    2.066042    68Ap     2.096154  
      69Ap     2.108103    70Ap     2.164449    71Ap     2.271955  
      72Ap     2.333327    73Ap     2.416532    28App    2.423699  
      74Ap     2.433204    75Ap     2.501712    76Ap     2.578125  
      29App    2.595356    77Ap     2.635212    30App    2.652867  
      31App    2.686301    32App    2.778366    78Ap     2.804685  
      33App    2.927571    34App    2.972947    79Ap     3.070349  
      35App    3.115658    80Ap     3.138341    81Ap     3.172614  
      82Ap     3.182430    83Ap     3.259891    84Ap     3.340999  
      85Ap     3.388056    86Ap     3.436396    87Ap     3.811233  
      88Ap     3.875659    36App    7.710367    89Ap     7.721954  
      90Ap     7.767875    91Ap     9.176890    37App   10.140973  
      38App   10.141772    92Ap    10.141783    93Ap    10.146111  
      94Ap    10.198321    39App   53.925494    95Ap    53.973858  
      96Ap    54.182801    97Ap   128.418263  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38750835507750

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9391308010069679
    Two-Electron Energy =                 266.1085905616021137
    Total Energy =                       -243.3875083550775003


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           4.705171193650    -0.352904836192     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13210  B =      0.00585  C =      0.00561 [cm^-1]
  Rotational constants: A =   3960.25318  B =    175.51450  C =    168.25094 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.2512142132E-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:  -243.52191148615688   -2.43522e+02   1.33773e-02 
   @DF-RHF iter   1:  -243.66291173251176   -1.41000e-01   4.22716e-04 
   @DF-RHF iter   2:  -243.66384558670521   -9.33854e-04   7.48407e-05 DIIS
   @DF-RHF iter   3:  -243.66390906824495   -6.34815e-05   2.75878e-05 DIIS
   @DF-RHF iter   4:  -243.66391851792886   -9.44968e-06   7.08325e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391953579409   -1.01787e-06   1.54135e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391953579392    1.70530e-13   7.40916e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789515     2Ap   -15.789432     3Ap   -15.787252  
       4Ap   -11.595731     5Ap   -11.440127     6Ap    -1.535204  
       7Ap    -1.400466     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976962    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797590     2App   -0.745551    16Ap    -0.727184  
       3App   -0.622280     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084574    18Ap    -0.058643    19Ap    -0.056111  
       5App   -0.045785    20Ap    -0.033184    21Ap    -0.029052  
      22Ap    -0.011693     6App   -0.011234    23Ap    -0.010152  
      24Ap     0.012867     7App    0.019502    25Ap     0.038635  
      26Ap     0.043936    27Ap     0.048018     8App    0.051531  
      28Ap     0.060225     9App    0.061842    10App    0.064763  
      29Ap     0.074007    30Ap     0.092897    31Ap     0.098406  
      11App    0.102147    12App    0.115892    32Ap     0.121734  
      13App    0.123915    33Ap     0.126102    34Ap     0.131747  
      35Ap     0.135229    14App    0.143621    36Ap     0.152353  
      37Ap     0.156004    38Ap     0.167319    15App    0.172012  
      39Ap     0.178453    16App    0.185897    40Ap     0.191237  
      41Ap     0.203511    42Ap     0.210477    17App    0.213532  
      43Ap     0.225609    18App    0.227416    44Ap     0.230419  
      45Ap     0.236247    46Ap     0.252765    19App    0.256629  
      47Ap     0.256927    48Ap     0.269357    49Ap     0.285006  
      20App    0.286181    50Ap     0.291056    51Ap     0.301529  
      52Ap     0.318764    21App    0.321888    53Ap     0.327245  
      22App    0.330252    23App    0.337929    54Ap     0.338008  
      55Ap     0.359254    56Ap     0.365829    57Ap     0.377415  
      58Ap     0.391028    59Ap     0.400484    24App    0.406851  
      25App    0.412460    60Ap     0.412704    61Ap     0.425531  
      62Ap     0.432569    26App    0.442671    63Ap     0.447851  
      64Ap     0.451215    65Ap     0.462905    27App    0.477825  
      66Ap     0.479203    67Ap     0.508906    68Ap     0.514614  
      28App    0.531256    69Ap     0.535769    29App    0.550541  
      30App    0.558892    70Ap     0.560473    71Ap     0.570505  
      31App    0.572736    72Ap     0.587135    32App    0.598766  
      33App    0.610408    73Ap     0.619760    34App    0.629421  
      74Ap     0.630011    75Ap     0.632652    76Ap     0.659708  
      35App    0.663425    77Ap     0.674186    78Ap     0.698339  
      79Ap     0.710120    80Ap     0.731880    81Ap     0.739446  
      36App    0.739984    82Ap     0.760501    37App    0.775449  
      83Ap     0.778583    38App    0.786422    84Ap     0.788571  
      85Ap     0.805802    86Ap     0.811757    87Ap     0.853757  
      88Ap     0.858264    89Ap     0.892930    90Ap     0.898622  
      39App    0.927694    91Ap     0.958109    40App    0.961505  
      92Ap     0.977201    93Ap     0.993290    41App    0.994837  
      94Ap     1.000366    95Ap     1.020851    96Ap     1.030399  
      97Ap     1.048257    42App    1.058213    43App    1.066319  
      98Ap     1.084165    44App    1.089101    45App    1.125134  
      99Ap     1.126915   100Ap     1.142344    46App    1.171746  
     101Ap     1.172208    47App    1.204847   102Ap     1.205296  
     103Ap     1.233728    48App    1.249572   104Ap     1.275508  
     105Ap     1.291432    49App    1.292568   106Ap     1.300483  
     107Ap     1.341300   108Ap     1.368032    50App    1.375316  
     109Ap     1.379382   110Ap     1.424452   111Ap     1.450022  
     112Ap     1.460381   113Ap     1.489511    51App    1.506762  
     114Ap     1.535380    52App    1.552456   115Ap     1.568874  
     116Ap     1.596656   117Ap     1.619560   118Ap     1.638726  
      53App    1.641107   119Ap     1.675759    54App    1.678670  
      55App    1.718816   120Ap     1.735048    56App    1.843179  
      57App    1.850003   121Ap     1.851127    58App    1.854821  
     122Ap     1.854959    59App    1.861184   123Ap     1.862777  
      60App    1.888077   124Ap     1.889806    61App    1.914408  
     125Ap     1.920335   126Ap     1.935419   127Ap     1.947109  
     128Ap     1.962620   129Ap     1.968709    62App    1.978901  
     130Ap     1.998320   131Ap     2.002429   132Ap     2.021510  
     133Ap     2.053083   134Ap     2.104496    63App    2.168443  
      64App    2.190600   135Ap     2.201069    65App    2.217240  
     136Ap     2.260047   137Ap     2.275179   138Ap     2.295490  
     139Ap     2.324376   140Ap     2.389388   141Ap     2.410807  
     142Ap     2.465962    66App    2.549179   143Ap     2.562975  
      67App    2.606918   144Ap     2.655143    68App    2.691065  
     145Ap     2.758693   146Ap     2.805253   147Ap     2.841062  
     148Ap     2.883387    69App    2.884861   149Ap     2.920505  
     150Ap     2.950483    70App    2.992266   151Ap     2.994230  
      71App    3.003267   152Ap     3.035667   153Ap     3.047858  
     154Ap     3.059879    72App    3.066015    73App    3.142627  
      74App    3.158711   155Ap     3.164003    75App    3.186190  
     156Ap     3.215787   157Ap     3.247692   158Ap     3.279599  
      76App    3.283254   159Ap     3.286235    77App    3.298700  
      78App    3.302168   160Ap     3.312190    79App    3.329724  
     161Ap     3.344776    80App    3.352610   162Ap     3.366615  
     163Ap     3.419330   164Ap     3.439835   165Ap     3.477802  
      81App    3.487070    82App    3.521848   166Ap     3.554554  
     167Ap     3.573453   168Ap     3.589147    83App    3.594466  
      84App    3.629169   169Ap     3.647330    85App    3.660242  
     170Ap     3.666616   171Ap     3.696764    86App    3.735410  
     172Ap     3.749549   173Ap     3.803249    87App    3.823461  
     174Ap     3.877509    88App    3.901838    89App    3.932490  
     175Ap     3.932991   176Ap     3.943733    90App    4.019307  
     177Ap     4.033098    91App    4.042731   178Ap     4.051822  
     179Ap     4.098424    92App    4.124770   180Ap     4.140444  
      93App    4.179695   181Ap     4.189646    94App    4.206289  
      95App    4.216551   182Ap     4.223024   183Ap     4.230874  
      96App    4.239282   184Ap     4.258234   185Ap     4.273508  
      97App    4.288034   186Ap     4.313848    98App    4.349948  
     187Ap     4.357529    99App    4.388879   188Ap     4.430035  
     189Ap     4.438380   100App    4.456396   190Ap     4.473146  
     191Ap     4.509441   192Ap     4.535988   193Ap     4.569108  
     194Ap     4.583177   195Ap     4.608876   196Ap     4.630666  
     101App    4.671917   197Ap     4.720871   198Ap     4.822034  
     199Ap     4.874118   200Ap     4.921056   201Ap     4.940219  
     202Ap     4.946804   102App    4.966468   103App    4.980987  
     203Ap     5.002200   104App    5.019959   204Ap     5.030446  
     105App    5.052158   106App    5.074107   205Ap     5.115598  
     107App    5.145171   108App    5.202135   206Ap     5.244868  
     109App    5.272674   207Ap     5.277472   208Ap     5.335561  
     209Ap     5.386644   110App    5.393182   111App    5.404785  
     210Ap     5.459090   211Ap     5.502681   112App    5.515876  
     212Ap     5.558959   113App    5.571739   213Ap     5.572179  
     114App    5.611933   214Ap     5.636852   215Ap     5.676777  
     115App    5.744188   216Ap     5.785579   116App    5.795277  
     217Ap     5.822066   117App    5.852357   118App    5.867097  
     218Ap     5.895539   219Ap     5.941693   220Ap     5.994780  
     119App    6.012880   221Ap     6.041404   120App    6.085504  
     222Ap     6.109741   223Ap     6.149745   224Ap     6.172405  
     225Ap     6.321285   226Ap     6.442451   227Ap     6.606537  
     228Ap     6.737084   229Ap     6.820544   230Ap     6.972245  
     231Ap     7.053855   232Ap     7.131173   233Ap     7.166509  
     234Ap     7.321645   121App   10.019463   235Ap    10.041826  
     122App   10.075438   236Ap    10.075899   123App   10.076128  
     237Ap    10.083744   124App   10.088005   238Ap    10.103130  
     239Ap    10.107218   240Ap    10.176652   125App   12.555721  
     241Ap    12.565597   126App   12.572490   242Ap    12.624274  
     243Ap    12.656888   244Ap    17.032927   245Ap    24.426596  
     246Ap    24.738895   247Ap    34.020272   248Ap    34.092137  
     249Ap    34.548523   127App   84.010506   250Ap    84.031428  
     251Ap    84.136988   252Ap    88.237982   253Ap   288.999052  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391953579392

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988341173893787
    Two-Electron Energy =                 266.3918826972681018
    Total Energy =                       -243.6639195357939229



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:     0.5629

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g1 at Wed Mar 13 12:56:46 2019
Module time:
	user time   =      93.82 seconds =       1.56 minutes
	system time =       0.72 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    3433.39 seconds =      57.22 minutes
	system time =      30.27 seconds =       0.50 minutes
	total time  =       1191 seconds =      19.85 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:56:46 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639195357939229 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393009367259146 [Eh]
	 Opposite-Spin Energy      =      -0.8068123763388146 [Eh]
	 Correlation Energy        =      -1.0461133130647293 [Eh]
	 Total Energy              =    -244.7100328488586456 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797669789086382 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681748516065776 [Eh]
	 SCS Correlation Energy    =      -1.0479418305152157 [Eh]
	 SCS Total Energy          =    -244.7118613663091367 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:56:50 2019
Module time:
	user time   =      10.54 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3443.93 seconds =      57.40 minutes
	system time =      30.62 seconds =       0.51 minutes
	total time  =       1195 seconds =      19.92 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71003284885865)

   ==> 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 12:56:50 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            4.705171193650    -0.352904836192     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13210  B =      0.00585  C =      0.00561 [cm^-1]
  Rotational constants: A =   3960.25318  B =    175.51450  C =    168.25094 [MHz]
  Nuclear repulsion =  305.838923534082710

  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 2.7797517737E-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:  -288.41699904907813   -2.88417e+02   2.59902e-01 
   @DF-RHF iter   1:  -427.90927576243359   -1.39492e+02   2.50627e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -418.86354392983435    9.04573e+00   2.09253e-01 DIIS
   @DF-RHF iter   3:  -507.32524227538579   -8.84617e+01   1.09539e-01 DIIS
   @DF-RHF iter   4:  -441.86359991146367    6.54616e+01   1.00375e-01 DIIS
   @DF-RHF iter   5:  -519.19411447258551   -7.73305e+01   7.08126e-02 DIIS
   @DF-RHF iter   6:  -533.02298462046940   -1.38289e+01   3.92394e-02 DIIS
   @DF-RHF iter   7:  -540.10128020438015   -7.07830e+00   8.67362e-03 DIIS
   @DF-RHF iter   8:  -540.22171232783558   -1.20432e-01   3.76664e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.24110351949219   -1.93912e-02   6.00238e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.24111712686658   -1.36074e-05   1.08838e-07 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.24111712688693   -2.03499e-11   2.73347e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.685019     2Ap   -15.667124     3Ap   -15.655838  
       4Ap   -11.478416     5Ap   -11.331655     6Ap    -7.570222  
       7Ap    -5.419686     8Ap    -5.418217     1App   -5.417818  
       9Ap    -2.113334    10Ap    -2.112927     2App   -2.112512  
       3App   -2.111002    11Ap    -2.110979    12Ap    -1.403449  
      13Ap    -1.264176    14Ap    -1.257696    15Ap    -1.015534  
      16Ap    -0.917977    17Ap    -0.857977    18Ap    -0.820946  
      19Ap    -0.746780    20Ap    -0.740367    21Ap    -0.715438  
       4App   -0.706828    22Ap    -0.676187     5App   -0.632095  
      23Ap    -0.608345     6App   -0.511078     7App   -0.465337  
      24Ap    -0.241290    25Ap    -0.234614     8App   -0.233331  

    Virtual:                                                              

      26Ap     0.093995     9App    0.126278    27Ap     0.127960  
      28Ap     0.165402    29Ap     0.190314    30Ap     0.199739  
      10App    0.218772    31Ap     0.227477    32Ap     0.250965  
      33Ap     0.323713    34Ap     0.338436    35Ap     0.435555  
      36Ap     0.445156    37Ap     0.486527    38Ap     0.570907  
      11App    0.587088    39Ap     0.611502    40Ap     0.642041  
      12App    0.651786    41Ap     0.665740    42Ap     0.679737  
      13App    0.696486    43Ap     0.697233    44Ap     0.706738  
      45Ap     0.722678    46Ap     0.755197    14App    0.757845  
      47Ap     0.760954    15App    0.761126    48Ap     0.802907  
      49Ap     0.806649    16App    0.833909    50Ap     0.837074  
      51Ap     0.865031    52Ap     0.871797    53Ap     0.885396  
      17App    0.929320    18App    0.959338    54Ap     0.965139  
      55Ap     1.007727    56Ap     1.029936    19App    1.057531  
      57Ap     1.064171    58Ap     1.175358    59Ap     1.230244  
      60Ap     1.259124    61Ap     1.318495    20App    1.343145  
      21App    1.398902    22App    1.421110    62Ap     1.423847  
      23App    1.498719    24App    1.524936    63Ap     1.530695  
      64Ap     1.552342    65Ap     1.643681    25App    1.730280  
      26App    1.794109    66Ap     1.858744    67Ap     1.907465  
      27App    1.965359    68Ap     2.002312    28App    2.007865  
      69Ap     2.043478    29App    2.058046    70Ap     2.072808  
      71Ap     2.098859    72Ap     2.125842    73Ap     2.128430  
      30App    2.188070    74Ap     2.217812    75Ap     2.240919  
      76Ap     2.286525    77Ap     2.396114    78Ap     2.460345  
      79Ap     2.541365    80Ap     2.542493    31App    2.545875  
      81Ap     2.619582    82Ap     2.703103    32App    2.718820  
      83Ap     2.754991    33App    2.772192    34App    2.800895  
      35App    2.902382    84Ap     2.922260    36App    3.046684  
      37App    3.096116    85Ap     3.190522    38App    3.232998  
      86Ap     3.260387    87Ap     3.296043    88Ap     3.305240  
      89Ap     3.380229    90Ap     3.461491    91Ap     3.504389  
      92Ap     3.566322    93Ap     3.939051    94Ap     3.995017  
      39App   19.294629    95Ap    19.322105    96Ap    19.439210  
      97Ap    56.573577  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.24111712688693

   => Energetics <=

    Nuclear Repulsion Energy =            305.8389235340827099
    One-Electron Energy =               -1455.6516954318854005
    Two-Electron Energy =                 609.5716547709156430
    Total Energy =                       -540.2411171268869339


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.705171193650    -0.352904836192     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13210  B =      0.00585  C =      0.00561 [cm^-1]
  Rotational constants: A =   3960.25318  B =    175.51450  C =    168.25094 [MHz]
  Nuclear repulsion =  305.838923534082710

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.2512142132E-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:  -540.38011156595394   -5.40380e+02   1.34303e-02 
   @DF-RHF iter   1:  -540.53070925536065   -1.50598e-01   4.46739e-04 
   @DF-RHF iter   2:  -540.53235044160078   -1.64119e-03   8.85120e-05 DIIS
   @DF-RHF iter   3:  -540.53249617547840   -1.45734e-04   3.59379e-05 DIIS
   @DF-RHF iter   4:  -540.53251685860209   -2.06831e-05   1.04320e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.53252094613151   -4.08753e-06   1.15659e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.53252094613401   -2.50111e-12   1.23325e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.680218     2Ap   -15.663264     3Ap   -15.655001  
       4Ap   -11.473547     5Ap   -11.324234     6Ap    -7.589908  
       7Ap    -5.438581     8Ap    -5.437929     1App   -5.437745  
       9Ap    -2.132593    10Ap    -2.132378     2App   -2.132162  
       3App   -2.131414    11Ap    -2.131403    12Ap    -1.413808  
      13Ap    -1.275723    14Ap    -1.269377    15Ap    -1.022828  
      16Ap    -0.922234    17Ap    -0.855916    18Ap    -0.818976  
      19Ap    -0.744644    20Ap    -0.739559    21Ap    -0.730871  
       4App   -0.705547    22Ap    -0.673213     5App   -0.630522  
      23Ap    -0.607753     6App   -0.509160     7App   -0.464836  
      24Ap    -0.257381    25Ap    -0.250403     8App   -0.249042  

    Virtual:                                                              

      26Ap     0.015270    27Ap     0.044625    28Ap     0.064763  
      29Ap     0.086486     9App    0.087505    30Ap     0.088531  
      10App    0.103625    31Ap     0.105631    11App    0.113149  
      32Ap     0.115688    33Ap     0.127686    34Ap     0.150365  
      12App    0.157623    35Ap     0.159772    36Ap     0.171183  
      13App    0.178965    37Ap     0.189227    14App    0.196968  
      38Ap     0.204857    15App    0.209656    39Ap     0.214977  
      40Ap     0.233073    16App    0.235553    41Ap     0.239635  
      42Ap     0.250178    17App    0.256145    43Ap     0.257459  
      44Ap     0.268132    45Ap     0.277228    46Ap     0.285254  
      18App    0.288735    19App    0.297826    47Ap     0.300971  
      48Ap     0.308350    49Ap     0.321207    50Ap     0.324892  
      20App    0.329101    51Ap     0.337084    21App    0.338078  
      52Ap     0.353377    53Ap     0.355793    22App    0.361912  
      54Ap     0.366038    55Ap     0.379562    56Ap     0.389745  
      23App    0.390242    57Ap     0.406956    58Ap     0.412483  
      24App    0.424224    59Ap     0.431225    25App    0.433592  
      60Ap     0.437007    26App    0.446755    61Ap     0.460579  
      27App    0.463830    62Ap     0.466983    63Ap     0.472155  
      64Ap     0.485191    65Ap     0.498533    66Ap     0.510225  
      28App    0.514893    67Ap     0.522725    68Ap     0.525123  
      29App    0.528512    69Ap     0.533436    30App    0.549096  
      70Ap     0.549857    71Ap     0.563051    72Ap     0.566172  
      73Ap     0.583910    74Ap     0.587640    31App    0.591694  
      75Ap     0.605320    32App    0.605724    33App    0.622264  
      76Ap     0.631464    34App    0.641555    77Ap     0.648627  
      78Ap     0.651791    79Ap     0.673665    35App    0.673971  
      80Ap     0.683428    36App    0.697307    81Ap     0.701605  
      82Ap     0.716862    37App    0.729240    83Ap     0.751317  
      38App    0.772466    84Ap     0.785819    85Ap     0.797888  
      86Ap     0.828720    87Ap     0.840268    39App    0.852185  
      88Ap     0.872363    89Ap     0.879385    40App    0.886039  
      90Ap     0.891163    41App    0.906152    91Ap     0.906653  
      92Ap     0.925083    93Ap     0.954094    94Ap     0.967335  
      95Ap     1.003695    96Ap     1.018779    97Ap     1.039402  
      42App    1.039708    98Ap     1.069071    43App    1.075501  
      99Ap     1.095569   100Ap     1.109668    44App    1.110923  
     101Ap     1.124747   102Ap     1.132059   103Ap     1.158504  
      45App    1.171713    46App    1.179471   104Ap     1.182736  
     105Ap     1.210435    47App    1.213961    48App    1.240799  
     106Ap     1.243889    49App    1.263049    50App    1.264651  
     107Ap     1.264655   108Ap     1.271822   109Ap     1.280633  
      51App    1.284655    52App    1.307313   110Ap     1.315655  
     111Ap     1.318585    53App    1.321505   112Ap     1.341675  
     113Ap     1.351037    54App    1.372250   114Ap     1.387270  
     115Ap     1.413398    55App    1.420462   116Ap     1.425329  
     117Ap     1.468346   118Ap     1.486646   119Ap     1.491311  
      56App    1.499246   120Ap     1.541920   121Ap     1.555187  
     122Ap     1.574498    57App    1.581463   123Ap     1.611543  
     124Ap     1.618654    58App    1.624356   125Ap     1.660323  
      59App    1.668584   126Ap     1.683759   127Ap     1.712181  
     128Ap     1.733056   129Ap     1.753783    60App    1.754734  
     130Ap     1.791788   131Ap     1.798149    61App    1.800786  
      62App    1.839712   132Ap     1.857930    63App    1.909848  
     133Ap     1.922927    64App    1.927420   134Ap     1.961252  
      65App    1.972030   135Ap     1.997550    66App    2.013397  
     136Ap     2.030939   137Ap     2.062610   138Ap     2.079736  
      67App    2.102916   139Ap     2.112140   140Ap     2.120538  
     141Ap     2.136873   142Ap     2.182952   143Ap     2.225117  
      68App    2.301228   144Ap     2.388528   145Ap     2.436834  
     146Ap     2.508982   147Ap     2.529058   148Ap     2.574922  
      69App    2.664613   149Ap     2.688380    70App    2.723083  
     150Ap     2.775411    71App    2.816914   151Ap     2.870609  
     152Ap     2.918907   153Ap     2.956592    72App    2.999129  
     154Ap     3.001952   155Ap     3.045412   156Ap     3.067171  
      73App    3.106640   157Ap     3.115500    74App    3.120729  
     158Ap     3.153173   159Ap     3.166349   160Ap     3.182263  
      75App    3.186955    76App    3.257628    77App    3.273960  
     161Ap     3.282354    78App    3.310941   162Ap     3.333459  
     163Ap     3.363626   164Ap     3.395547    79App    3.401068  
     165Ap     3.404893    80App    3.417043    81App    3.421741  
     166Ap     3.435409    82App    3.444871   167Ap     3.460059  
      83App    3.472663   168Ap     3.481131   169Ap     3.538957  
     170Ap     3.554555    84App    3.600138   171Ap     3.608132  
      85App    3.625170    86App    3.625817   172Ap     3.625863  
      87App    3.636595   173Ap     3.639817    88App    3.643907  
     174Ap     3.663871   175Ap     3.673097   176Ap     3.684669  
     177Ap     3.703682   178Ap     3.714467    89App    3.716179  
      90App    3.746143   179Ap     3.779922    91App    3.781484  
     180Ap     3.788438   181Ap     3.817907    92App    3.869485  
     182Ap     3.878520   183Ap     3.919452    93App    3.945368  
     184Ap     3.994449    94App    4.014167   185Ap     4.049706  
      95App    4.060562   186Ap     4.063972    96App    4.136826  
     187Ap     4.150989    97App    4.161221   188Ap     4.172648  
     189Ap     4.224019    98App    4.255504   190Ap     4.260517  
      99App    4.295412   100App    4.318062   191Ap     4.333356  
     192Ap     4.347282   101App    4.347998   102App    4.355178  
     193Ap     4.365437   194Ap     4.390999   103App    4.407804  
     195Ap     4.431801   104App    4.466749   196Ap     4.473874  
     105App    4.515106   197Ap     4.545991   198Ap     4.553308  
     106App    4.574573   199Ap     4.598728   200Ap     4.624511  
     201Ap     4.655130   202Ap     4.691963   203Ap     4.703296  
     204Ap     4.732142   205Ap     4.753684   107App    4.789562  
     206Ap     4.845476   207Ap     4.936452   208Ap     4.971030  
     209Ap     5.017686   210Ap     5.041945   211Ap     5.056107  
     212Ap     5.069372   108App    5.089744   109App    5.091402  
     110App    5.135445   213Ap     5.139824   214Ap     5.154506  
     111App    5.178540   112App    5.196543   215Ap     5.243442  
     113App    5.264332   114App    5.322172   216Ap     5.363917  
     217Ap     5.390658   115App    5.394295   218Ap     5.458681  
     219Ap     5.504279   116App    5.514129   117App    5.522668  
     220Ap     5.580755   221Ap     5.624794   118App    5.639681  
     222Ap     5.679526   119App    5.686570   223Ap     5.688559  
     120App    5.735858   224Ap     5.754794   225Ap     5.799064  
     121App    5.861356   226Ap     5.904332   122App    5.912401  
     227Ap     5.944717   123App    5.966911   124App    5.988705  
     228Ap     6.010482   229Ap     6.064900   230Ap     6.123635  
     125App    6.138294   231Ap     6.163066   126App    6.208457  
     232Ap     6.231972   233Ap     6.273658   234Ap     6.288525  
     235Ap     6.444784   236Ap     6.573360   237Ap     6.730648  
     238Ap     6.856440   239Ap     6.943639   240Ap     7.097144  
     241Ap     7.175234   242Ap     7.258363   243Ap     7.283593  
     244Ap     7.445069   245Ap    24.548432   246Ap    24.855047  
     247Ap    34.135141   248Ap    34.220385   249Ap    34.671754  
     127App   35.375113   250Ap    35.392903   251Ap    35.484563  
     252Ap    43.748318   253Ap   118.859067  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.53252094613401

   => Energetics <=

    Nuclear Repulsion Energy =            305.8389235340827099
    One-Electron Energy =               -1455.7385504456888157
    Two-Electron Energy =                 609.3671059654719784
    Total Energy =                       -540.5325209461340137



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:   222.2871      Y:   -16.6723      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -229.7114      Y:    17.7523      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.4243      Y:     1.0799      Z:     0.0000     Total:     7.5024

  Dipole Moment: [D]
     X:   -18.8706      Y:     2.7449      Z:     0.0000     Total:    19.0692


*** tstop() called on g1 at Wed Mar 13 12:57:24 2019
Module time:
	user time   =     101.41 seconds =       1.69 minutes
	system time =       1.03 seconds =       0.02 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    3545.34 seconds =      59.09 minutes
	system time =      31.65 seconds =       0.53 minutes
	total time  =       1229 seconds =      20.48 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:57:24 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5325209461340137 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4544708938194515 [Eh]
	 Opposite-Spin Energy      =      -1.1916830463027219 [Eh]
	 Correlation Energy        =      -1.6461539401221734 [Eh]
	 Total Energy              =    -542.1786748862562035 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1514902979398172 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4300196555632663 [Eh]
	 SCS Correlation Energy    =      -1.5815099535030834 [Eh]
	 SCS Total Energy          =    -542.1140308996371004 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:57:29 2019
Module time:
	user time   =      13.77 seconds =       0.23 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3559.11 seconds =      59.32 minutes
	system time =      32.09 seconds =       0.53 minutes
	total time  =       1234 seconds =      20.57 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17867488625620)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047341409227        0.000000000000        0.000000000000
        2     -542.178674886256      -82.413004503793      -82.413004503793

   => 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   -82.413005
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 12:57:29 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            4.804943233439    -0.346156497398     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13205  B =      0.00562  C =      0.00540 [cm^-1]
  Rotational constants: A =   3958.87574  B =    168.50550  C =    161.79710 [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 2.7797985509E-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:   -30.97027647522467   -3.09703e+01   2.51581e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -166.67015811588331   -1.35700e+02   2.74641e-01 
   @DF-RHF iter   2:  -290.11846152505581   -1.23448e+02   1.55726e-01 DIIS
   @DF-RHF iter   3:  -295.20416177970247   -5.08570e+00   3.22342e-02 DIIS
   @DF-RHF iter   4:  -296.67683597612927   -1.47267e+00   7.90314e-03 DIIS
   @DF-RHF iter   5:  -296.72376204890560   -4.69261e-02   1.46781e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72660720022492   -2.84515e-03   2.20610e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72660972631445   -2.52609e-06   3.86254e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72660972632286   -8.41283e-12   1.69149e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.437359     2Ap    -5.285882     3Ap    -5.285697  
       1App   -5.285614     4Ap    -1.979420     5Ap    -1.979381  
       2App   -1.979300     3App   -1.979099     6Ap    -1.979091  
       7Ap    -0.584037     4App   -0.105585     8Ap    -0.105408  
       9Ap    -0.104614  

    Virtual:                                                              

      10Ap     0.181543    11Ap     0.228097    12Ap     0.269126  
      13Ap     0.321855     5App    0.327468    14Ap     0.339431  
      15Ap     0.395126    16Ap     0.422050    17Ap     0.450323  
       6App    0.489762    18Ap     0.503019    19Ap     0.572424  
      20Ap     0.600805     7App    0.625653    21Ap     0.636392  
      22Ap     0.680235     8App    0.704607    23Ap     0.708809  
      24Ap     0.747680    25Ap     0.787998     9App    0.795433  
      10App    0.822224    26Ap     0.836488    27Ap     0.857497  
      28Ap     0.871496    29Ap     0.876046    11App    0.889507  
      12App    0.889817    30Ap     0.889967    31Ap     0.896445  
      13App    0.959835    32Ap     0.961942    33Ap     1.024255  
      34Ap     1.062069    35Ap     1.172524    36Ap     1.178531  
      37Ap     1.220935    38Ap     1.330656    39Ap     1.385357  
      14App    1.620786    40Ap     1.682459    41Ap     1.756225  
      42Ap     1.782283    43Ap     1.830257    44Ap     1.858936  
      45Ap     1.890863    46Ap     1.974963    15App    2.045597  
      47Ap     2.048607    16App    2.118206    17App    2.151170  
      48Ap     2.156358    49Ap     2.212060    18App    2.249785  
      50Ap     2.271000    19App    2.284411    51Ap     2.313517  
      20App    2.347437    21App    2.368481    52Ap     2.373165  
      53Ap     2.419550    54Ap     2.445137    55Ap     2.477825  
      22App    2.487545    56Ap     2.540871    23App    2.555390  
      57Ap     2.685769    58Ap     2.731102    59Ap     2.751965  
      24App    2.781418    60Ap     2.803062    25App    2.942161  
      61Ap     2.945889    26App    2.951598    62Ap     3.026223  
      63Ap     3.067919    64Ap     3.140000    27App    3.224643  
      65Ap     3.230411    66Ap     3.247945    67Ap     3.311746  
      68Ap     3.357524    69Ap     3.459963    70Ap     3.530250  
      28App    3.553693    71Ap     3.600072    72Ap     3.697748  
      73Ap     3.985964    29App    4.000500    30App    4.025866  
      31App    4.096794    32App    4.141500    33App    4.157492  
      34App    4.198539    35App    4.327043    74Ap     4.339600  
      75Ap     4.372403    36App    4.440373    76Ap     4.447047  
      37App    4.474375    77Ap     4.533526    78Ap     4.701824  
      79Ap     4.847289    80Ap     4.966728    81Ap     5.075803  
      82Ap     5.126171    38App    5.271299    83Ap     5.305941  
      84Ap     5.497432    85Ap     5.934871    86Ap     6.258849  
      87Ap     6.292987    88Ap     6.381405    89Ap     6.431697  
      39App   19.426221    90Ap    19.449565    91Ap    19.523806  
      92Ap    19.571553    93Ap    19.773059    94Ap    26.778226  
      95Ap    26.903511    96Ap    26.995653    97Ap    56.698319  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72660972632286

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2722448933675423
    Two-Electron Energy =                 228.5456351670446793
    Total Energy =                       -296.7266097263228630


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.804943233439    -0.346156497398     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13205  B =      0.00562  C =      0.00540 [cm^-1]
  Rotational constants: A =   3958.87574  B =    168.50550  C =    161.79710 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.2778578256E-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:  -296.73110707183434   -2.96731e+02   1.19189e-03 
   @DF-RHF iter   1:  -296.74242857507642   -1.13215e-02   1.58146e-04 
   @DF-RHF iter   2:  -296.74344595021887   -1.01738e-03   4.93028e-05 DIIS
   @DF-RHF iter   3:  -296.74358392256886   -1.37972e-04   1.25539e-05 DIIS
   @DF-RHF iter   4:  -296.74358796306700   -4.04050e-06   4.39642e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74358862183345   -6.58766e-07   2.95544e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74358862183368   -2.27374e-13   2.52682e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464622     2Ap    -5.312808     1App   -5.312806  
       3Ap    -5.312805     4Ap    -2.006708     5Ap    -2.006706  
       2App   -2.006706     6Ap    -2.006701     3App   -2.006701  
       7Ap    -0.607696     4App   -0.126097     8Ap    -0.126079  
       9Ap    -0.126049  

    Virtual:                                                              

      10Ap     0.125079    11Ap     0.154970    12Ap     0.178910  
       5App    0.182535    13Ap     0.184722    14Ap     0.188512  
      15Ap     0.212754     6App    0.217778    16Ap     0.235108  
      17Ap     0.242834    18Ap     0.258818     7App    0.262922  
      19Ap     0.285281    20Ap     0.299860     8App    0.301970  
      21Ap     0.314700    22Ap     0.319490    23Ap     0.325040  
       9App    0.328854    10App    0.337921    24Ap     0.347450  
      11App    0.363380    12App    0.367730    25Ap     0.368973  
      26Ap     0.378491    27Ap     0.382083    28Ap     0.386947  
      29Ap     0.392861    30Ap     0.414567    13App    0.420336  
      31Ap     0.423728    14App    0.430383    32Ap     0.432748  
      33Ap     0.446528    15App    0.449017    34Ap     0.461708  
      35Ap     0.477127    16App    0.477562    36Ap     0.489669  
      17App    0.500811    37Ap     0.500881    38Ap     0.510462  
      18App    0.531488    39Ap     0.536375    40Ap     0.545354  
      19App    0.547499    41Ap     0.562795    42Ap     0.567404  
      43Ap     0.570946    20App    0.573313    21App    0.579642  
      44Ap     0.596324    45Ap     0.604620    22App    0.618809  
      46Ap     0.621771    47Ap     0.627227    48Ap     0.643237  
      49Ap     0.660430    50Ap     0.670909    23App    0.675431  
      51Ap     0.677387    24App    0.680616    52Ap     0.695571  
      53Ap     0.717073    25App    0.718727    54Ap     0.723517  
      26App    0.728474    27App    0.736801    55Ap     0.739225  
      56Ap     0.741528    28App    0.751257    29App    0.762479  
      57Ap     0.768318    58Ap     0.770199    30App    0.780428  
      59Ap     0.795322    60Ap     0.801533    61Ap     0.817465  
      31App    0.821250    62Ap     0.837598    63Ap     0.850665  
      64Ap     0.863468    65Ap     0.875056    66Ap     0.884798  
      67Ap     0.899114    32App    0.902421    68Ap     0.911540  
      33App    0.913759    69Ap     0.954068    34App    0.975910  
      70Ap     0.988721    71Ap     1.017678    35App    1.019640  
      72Ap     1.037045    73Ap     1.048088    74Ap     1.087145  
      75Ap     1.115624    76Ap     1.127260    77Ap     1.143371  
      36App    1.149955    78Ap     1.203647    79Ap     1.228599  
      80Ap     1.276559    37App    1.337156    81Ap     1.344870  
      82Ap     1.377830    38App    1.386962    83Ap     1.387846  
      39App    1.390651    84Ap     1.397370    40App    1.403748  
      41App    1.414088    85Ap     1.414695    86Ap     1.426730  
      42App    1.432223    87Ap     1.451555    88Ap     1.465923  
      43App    1.480190    89Ap     1.482444    44App    1.497179  
      90Ap     1.502996    45App    1.511020    91Ap     1.511287  
      92Ap     1.514809    93Ap     1.542768    46App    1.543864  
      94Ap     1.554723    95Ap     1.590895    47App    1.605588  
      96Ap     1.610363    97Ap     1.611465    48App    1.640425  
      98Ap     1.649899    99Ap     1.670554    49App    1.671025  
     100Ap     1.675217    50App    1.695591    51App    1.703367  
     101Ap     1.704513   102Ap     1.716068   103Ap     1.723134  
      52App    1.738884   104Ap     1.745408   105Ap     1.758118  
     106Ap     1.767968   107Ap     1.789860    53App    1.797329  
      54App    1.815713   108Ap     1.837043   109Ap     1.851843  
     110Ap     1.870532   111Ap     1.889290    55App    1.904168  
     112Ap     1.909881   113Ap     1.926181   114Ap     1.944551  
      56App    1.953500   115Ap     1.969714    57App    2.031174  
     116Ap     2.035218    58App    2.039222   117Ap     2.052949  
      59App    2.061902   118Ap     2.092462   119Ap     2.120815  
     120Ap     2.130018   121Ap     2.167071    60App    2.174617  
     122Ap     2.191821   123Ap     2.246975    61App    2.247970  
      62App    2.271612   124Ap     2.304382   125Ap     2.396961  
     126Ap     2.419033    63App    2.476117    64App    2.491738  
     127Ap     2.500590   128Ap     2.513109   129Ap     2.567884  
     130Ap     2.602671   131Ap     2.624799    65App    2.699041  
     132Ap     2.716826    66App    2.785077   133Ap     2.802904  
     134Ap     2.897332   135Ap     2.970701   136Ap     2.999823  
     137Ap     3.155100   138Ap     3.194351   139Ap     3.217919  
     140Ap     3.345022   141Ap     3.356475   142Ap     3.561155  
     143Ap     3.611182    67App    3.735515    68App    3.749406  
     144Ap     3.749789    69App    3.750975   145Ap     3.761629  
      70App    3.765900   146Ap     3.772283   147Ap     3.804635  
      71App    3.810999   148Ap     3.813551    72App    3.850857  
      73App    3.918823    74App    3.937618   149Ap     3.950794  
      75App    3.959536    76App    3.975694   150Ap     4.022932  
     151Ap     4.038023    77App    4.041291   152Ap     4.124531  
      78App    4.126632    79App    4.133308   153Ap     4.154543  
     154Ap     4.169345   155Ap     4.239441   156Ap     4.250965  
      80App    4.283606   157Ap     4.311353    81App    4.337244  
     158Ap     4.344674   159Ap     4.353949   160Ap     4.412307  
      82App    4.430167   161Ap     4.469211    83App    4.470058  
      84App    4.492645   162Ap     4.512950   163Ap     4.552354  
      85App    4.584293   164Ap     4.602370   165Ap     4.662186  
      86App    4.688111   166Ap     4.688756   167Ap     4.696174  
      87App    4.697706    88App    4.721741    89App    4.743289  
     168Ap     4.746293   169Ap     4.769073    90App    4.779929  
      91App    4.801284   170Ap     4.817247   171Ap     4.820958  
     172Ap     4.846233    92App    4.875924   173Ap     4.876818  
      93App    4.887393   174Ap     4.889396    94App    4.918521  
      95App    4.936232   175Ap     4.941958    96App    4.957378  
     176Ap     4.964979    97App    4.973131   177Ap     4.982185  
      98App    4.989932   178Ap     4.992180    99App    5.009094  
     179Ap     5.028788   180Ap     5.056930   181Ap     5.078915  
     182Ap     5.098750   183Ap     5.117772   100App    5.119384  
     184Ap     5.136531   101App    5.137398   185Ap     5.197280  
     186Ap     5.215262   102App    5.225136   187Ap     5.279378  
     188Ap     5.283900   189Ap     5.339038   103App    5.343360  
     190Ap     5.385453   191Ap     5.429220   192Ap     5.500952  
     193Ap     5.514021   104App    5.545112   194Ap     5.545781  
     195Ap     5.587351   196Ap     5.597139   197Ap     5.655181  
     198Ap     5.732750   199Ap     5.837276   200Ap     5.886251  
     201Ap     5.906028   202Ap     5.973981   203Ap     5.979052  
     105App    6.031088   204Ap     6.111199   106App    6.142249  
     205Ap     6.254718   206Ap     6.276366   107App    6.279356  
     108App    6.366561   109App    6.416172   207Ap     6.420284  
     110App    6.501786   208Ap     6.517379   111App    6.523024  
     112App    6.570033   209Ap     6.598644   113App    6.648457  
     210Ap     6.677431   114App    6.807893   211Ap     6.810636  
     115App    6.840937   212Ap     6.852576   213Ap     6.989034  
     214Ap     7.029789   116App    7.115566   215Ap     7.180329  
     216Ap     7.191313   117App    7.247776   118App    7.340836  
     217Ap     7.351385   119App    7.399460   120App    7.440464  
     121App    7.461351   122App    7.468371   218Ap     7.514810  
     123App    7.565901   124App    7.610985   219Ap     7.649002  
     220Ap     7.716409   125App    7.811703   221Ap     7.882096  
     126App    7.949950   222Ap     8.001436   223Ap     8.016122  
     224Ap     8.109811   225Ap     8.151380   226Ap     8.228276  
     227Ap     8.393215   228Ap     8.431947   229Ap     8.729119  
     230Ap     8.763225   231Ap     8.889635   232Ap     8.893506  
     233Ap     8.992854   234Ap     9.471599   235Ap     9.516531  
     236Ap     9.561164   237Ap     9.651233   238Ap     9.856992  
     239Ap     9.909309   240Ap    11.539042   241Ap    11.721335  
     242Ap    14.988740   243Ap    15.051540   244Ap    15.409673  
     127App   35.499968   245Ap    35.515161   246Ap    35.595140  
     247Ap    43.850483   248Ap    67.433756   249Ap    67.620121  
     250Ap    94.737212   251Ap    94.840207   252Ap    95.308955  
     253Ap   118.978470  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74358862183368

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6422110539850792
    Two-Electron Energy =                 227.8986224321513987
    Total Energy =                       -296.7435886218336805



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:   227.0007      Y:   -16.3535      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -236.0824      Y:    17.0076      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.0817      Y:     0.6540      Z:     0.0000     Total:     9.1053

  Dipole Moment: [D]
     X:   -23.0835      Y:     1.6624      Z:     0.0000     Total:    23.1433


*** tstop() called on g1 at Wed Mar 13 12:57:59 2019
Module time:
	user time   =      82.44 seconds =       1.37 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    3641.94 seconds =      60.70 minutes
	system time =      32.61 seconds =       0.54 minutes
	total time  =       1264 seconds =      21.07 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:57:59 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7435886218336805 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2120702510884907 [Eh]
	 Opposite-Spin Energy      =      -0.3814229729272153 [Eh]
	 Correlation Energy        =      -0.5934932240157060 [Eh]
	 Total Energy              =    -297.3370818458494114 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706900836961636 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4577075675126584 [Eh]
	 SCS Correlation Energy    =      -0.5283976512088220 [Eh]
	 SCS Total Energy          =    -297.2719862730425007 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:58:02 2019
Module time:
	user time   =       9.54 seconds =       0.16 minutes
	system time =       0.30 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    3651.48 seconds =      60.86 minutes
	system time =      32.91 seconds =       0.55 minutes
	total time  =       1267 seconds =      21.12 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33708184584941)

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


*** tstart() called on g1
*** at Wed Mar 13 12:58:02 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)           4.804943233439    -0.346156497398     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13205  B =      0.00562  C =      0.00540 [cm^-1]
  Rotational constants: A =   3958.87574  B =    168.50550  C =    161.79710 [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 2.7797985509E-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:  -241.09122171021585   -2.41091e+02   8.26484e-02 
   @DF-RHF iter   1:  -243.22966628136291   -2.13844e+00   1.04190e-02 
   @DF-RHF iter   2:  -243.36114249638803   -1.31476e-01   4.27432e-03 DIIS
   @DF-RHF iter   3:  -243.38504641340256   -2.39039e-02   1.01875e-03 DIIS
   @DF-RHF iter   4:  -243.38731479610800   -2.26838e-03   2.53988e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38749132855833   -1.76532e-04   8.29986e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38749133040443   -1.84610e-09   4.64380e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793834     2Ap   -15.792168     3Ap   -15.791979  
       4Ap   -11.601081     5Ap   -11.447503     6Ap    -1.525449  
       7Ap    -1.389827     8Ap    -1.375719     9Ap    -1.136062  
      10Ap    -1.037865    11Ap    -0.979950    12Ap    -0.940641  
      13Ap    -0.865166    14Ap    -0.861585     1App   -0.827953  
      15Ap    -0.801268     2App   -0.746787    16Ap    -0.727882  
       3App   -0.623844     4App   -0.594394  

    Virtual:                                                              

      17Ap    -0.030099     5App    0.006759    18Ap     0.007745  
      19Ap     0.025145    20Ap     0.048882    21Ap     0.076377  
      22Ap     0.089918    23Ap     0.112763     6App    0.116595  
      24Ap     0.119947     7App    0.147516    25Ap     0.162544  
      26Ap     0.174393    27Ap     0.221493    28Ap     0.248591  
      29Ap     0.315161    30Ap     0.330484    31Ap     0.369750  
       8App    0.470459    32Ap     0.496884    33Ap     0.521004  
       9App    0.533832    34Ap     0.544949    35Ap     0.567148  
      36Ap     0.575575    37Ap     0.697034    38Ap     0.708390  
      10App    0.723515    39Ap     0.725592    40Ap     0.742562  
      41Ap     0.776179    42Ap     0.799379    11App    0.817735  
      12App    0.839279    43Ap     0.857000    44Ap     0.877469  
      45Ap     0.902671    46Ap     0.921984    13App    0.926454  
      47Ap     0.942093    14App    0.960194    48Ap     0.963600  
      15App    0.963849    49Ap     0.974156    50Ap     1.045923  
      16App    1.065733    51Ap     1.085120    52Ap     1.096839  
      53Ap     1.114486    54Ap     1.192436    55Ap     1.209320  
      17App    1.220175    18App    1.288384    56Ap     1.299481  
      19App    1.300201    20App    1.378084    21App    1.398011  
      57Ap     1.406061    58Ap     1.435307    59Ap     1.521446  
      22App    1.618360    23App    1.666635    60Ap     1.744316  
      61Ap     1.787958    24App    1.849569    62Ap     1.883084  
      25App    1.891290    63Ap     1.928624    26App    1.939916  
      64Ap     1.952233    65Ap     1.976037    66Ap     2.001048  
      67Ap     2.013132    27App    2.066033    68Ap     2.095443  
      69Ap     2.107520    70Ap     2.164397    71Ap     2.271846  
      72Ap     2.333365    73Ap     2.416296    28App    2.423679  
      74Ap     2.432995    75Ap     2.501560    76Ap     2.576979  
      29App    2.595327    77Ap     2.634519    30App    2.652849  
      31App    2.686299    32App    2.778342    78Ap     2.804343  
      33App    2.927568    34App    2.972930    79Ap     3.070126  
      35App    3.115657    80Ap     3.138309    81Ap     3.171657  
      82Ap     3.182405    83Ap     3.259565    84Ap     3.340665  
      85Ap     3.387712    86Ap     3.434772    87Ap     3.811076  
      88Ap     3.875288    36App    7.712883    89Ap     7.723044  
      90Ap     7.768342    91Ap     9.173968    37App   10.143671  
      92Ap    10.144413    38App   10.144423    93Ap    10.147539  
      94Ap    10.189217    39App   53.927739    95Ap    53.969873  
      96Ap    54.173717    97Ap   128.408335  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38749133040443

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9391300128916100
    Two-Electron Energy =                 266.1086067981598262
    Total Energy =                       -243.3874913304044298


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           4.804943233439    -0.346156497398     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13205  B =      0.00562  C =      0.00540 [cm^-1]
  Rotational constants: A =   3958.87574  B =    168.50550  C =    161.79710 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.2778578256E-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:  -243.52192432611645   -2.43522e+02   1.33758e-02 
   @DF-RHF iter   1:  -243.66291041417247   -1.40986e-01   4.22710e-04 
   @DF-RHF iter   2:  -243.66384479949599   -9.34385e-04   7.48533e-05 DIIS
   @DF-RHF iter   3:  -243.66390833907769   -6.35396e-05   2.75921e-05 DIIS
   @DF-RHF iter   4:  -243.66391779582372   -9.45675e-06   7.08707e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391881518709   -1.01936e-06   1.54397e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391881518717   -8.52651e-14   8.43556e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789515     2Ap   -15.789432     3Ap   -15.787252  
       4Ap   -11.595730     5Ap   -11.440126     6Ap    -1.535205  
       7Ap    -1.400466     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976962    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797590     2App   -0.745551    16Ap    -0.727184  
       3App   -0.622280     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084643    18Ap    -0.058649    19Ap    -0.055921  
       5App   -0.045057    20Ap    -0.033113    21Ap    -0.028707  
      22Ap    -0.011754     6App   -0.011307    23Ap    -0.010324  
      24Ap     0.012286     7App    0.019382    25Ap     0.038400  
      26Ap     0.043219    27Ap     0.047488     8App    0.051328  
      28Ap     0.060171     9App    0.061688    10App    0.065240  
      29Ap     0.073831    30Ap     0.093057    31Ap     0.098260  
      11App    0.102270    12App    0.116338    32Ap     0.121845  
      13App    0.123514    33Ap     0.126295    34Ap     0.131619  
      35Ap     0.135297    14App    0.142664    36Ap     0.152172  
      37Ap     0.155368    38Ap     0.167148    15App    0.170301  
      39Ap     0.177787    16App    0.185857    40Ap     0.188934  
      41Ap     0.203246    42Ap     0.209852    17App    0.211602  
      43Ap     0.225404    18App    0.226945    44Ap     0.227633  
      45Ap     0.236064    46Ap     0.251549    47Ap     0.256418  
      19App    0.256514    48Ap     0.267545    49Ap     0.284122  
      20App    0.285721    50Ap     0.290841    51Ap     0.301356  
      52Ap     0.318479    21App    0.321082    53Ap     0.326751  
      22App    0.330141    54Ap     0.337688    23App    0.337750  
      55Ap     0.358509    56Ap     0.365665    57Ap     0.376496  
      58Ap     0.390261    59Ap     0.399482    24App    0.405242  
      25App    0.411747    60Ap     0.411882    61Ap     0.425537  
      62Ap     0.431842    26App    0.442340    63Ap     0.446303  
      64Ap     0.449391    65Ap     0.459998    27App    0.477021  
      66Ap     0.479151    67Ap     0.504945    68Ap     0.513114  
      28App    0.530572    69Ap     0.532990    29App    0.549175  
      30App    0.557950    70Ap     0.560260    71Ap     0.570915  
      31App    0.573796    72Ap     0.587467    32App    0.601257  
      33App    0.609990    73Ap     0.620209    74Ap     0.628089  
      34App    0.628135    75Ap     0.631717    76Ap     0.659159  
      35App    0.662254    77Ap     0.674174    78Ap     0.696404  
      79Ap     0.708635    80Ap     0.727750    81Ap     0.736493  
      36App    0.739688    82Ap     0.760277    37App    0.773825  
      83Ap     0.777472    38App    0.786217    84Ap     0.788275  
      85Ap     0.801650    86Ap     0.810598    87Ap     0.850972  
      88Ap     0.858334    89Ap     0.891931    90Ap     0.897580  
      39App    0.927621    91Ap     0.957378    40App    0.961506  
      92Ap     0.975953    93Ap     0.992679    41App    0.993705  
      94Ap     0.999010    95Ap     1.015519    96Ap     1.029711  
      97Ap     1.047661    42App    1.058014    43App    1.066231  
      98Ap     1.083780    44App    1.089072    45App    1.123947  
      99Ap     1.126217   100Ap     1.138087    46App    1.170952  
     101Ap     1.171768   102Ap     1.202895    47App    1.204786  
     103Ap     1.227883    48App    1.248731   104Ap     1.276834  
     105Ap     1.289723    49App    1.291524   106Ap     1.301030  
     107Ap     1.342746   108Ap     1.369135    50App    1.374347  
     109Ap     1.379196   110Ap     1.423467   111Ap     1.446398  
     112Ap     1.461483   113Ap     1.491162    51App    1.506555  
     114Ap     1.534029    52App    1.552151   115Ap     1.569454  
     116Ap     1.597007   117Ap     1.619455   118Ap     1.637611  
      53App    1.640900   119Ap     1.675211    54App    1.678644  
      55App    1.717911   120Ap     1.734245    56App    1.845997  
      57App    1.849758   121Ap     1.851540   122Ap     1.856926  
      58App    1.856982    59App    1.861905   123Ap     1.863181  
      60App    1.886118   124Ap     1.887352    61App    1.913062  
     125Ap     1.925372   126Ap     1.936659   127Ap     1.946167  
     128Ap     1.958106   129Ap     1.965784    62App    1.978861  
     130Ap     1.996586   131Ap     2.000639   132Ap     2.021663  
     133Ap     2.046783   134Ap     2.103610    63App    2.169875  
      64App    2.193025   135Ap     2.201643    65App    2.214716  
     136Ap     2.256203   137Ap     2.273771   138Ap     2.287370  
     139Ap     2.321086   140Ap     2.388651   141Ap     2.410665  
     142Ap     2.459782    66App    2.548842   143Ap     2.561997  
      67App    2.606073   144Ap     2.652817    68App    2.690759  
     145Ap     2.758585   146Ap     2.804426   147Ap     2.840343  
     148Ap     2.882798    69App    2.884715   149Ap     2.916422  
     150Ap     2.947639   151Ap     2.986328    70App    2.992230  
      71App    3.003137   152Ap     3.035426   153Ap     3.046793  
     154Ap     3.058875    72App    3.065826    73App    3.142032  
      74App    3.158605   155Ap     3.162358    75App    3.186172  
     156Ap     3.214441   157Ap     3.246538   158Ap     3.278871  
      76App    3.283085   159Ap     3.285976    77App    3.298597  
      78App    3.301637   160Ap     3.311718    79App    3.329285  
     161Ap     3.343100    80App    3.352467   162Ap     3.366160  
     163Ap     3.419158   164Ap     3.439181   165Ap     3.477161  
      81App    3.487053    82App    3.521813   166Ap     3.554404  
     167Ap     3.572372   168Ap     3.589020    83App    3.594103  
      84App    3.629155   169Ap     3.646974    85App    3.659967  
     170Ap     3.665910   171Ap     3.696409    86App    3.735292  
     172Ap     3.749341   173Ap     3.802943    87App    3.823325  
     174Ap     3.877405    88App    3.901736   175Ap     3.932379  
      89App    3.932402   176Ap     3.943533    90App    4.019194  
     177Ap     4.032854    91App    4.042680   178Ap     4.051395  
     179Ap     4.097901    92App    4.124652   180Ap     4.137987  
      93App    4.179639   181Ap     4.183463    94App    4.206277  
      95App    4.216305   182Ap     4.220093   183Ap     4.230276  
      96App    4.239243   184Ap     4.251464   185Ap     4.272987  
      97App    4.287993   186Ap     4.312316    98App    4.349577  
     187Ap     4.357430    99App    4.388681   188Ap     4.429881  
     189Ap     4.436634   100App    4.456032   190Ap     4.472202  
     191Ap     4.508952   192Ap     4.535141   193Ap     4.567672  
     194Ap     4.582112   195Ap     4.608260   196Ap     4.629801  
     101App    4.671868   197Ap     4.719424   198Ap     4.821874  
     199Ap     4.871976   200Ap     4.920330   201Ap     4.940032  
     202Ap     4.946410   102App    4.966188   103App    4.980980  
     203Ap     4.997886   104App    5.019616   204Ap     5.029972  
     105App    5.051166   106App    5.073984   205Ap     5.114372  
     107App    5.144776   108App    5.202100   206Ap     5.244647  
     109App    5.272516   207Ap     5.276779   208Ap     5.334805  
     209Ap     5.386372   110App    5.393152   111App    5.404237  
     210Ap     5.458805   211Ap     5.502244   112App    5.515872  
     212Ap     5.558538   213Ap     5.571571   113App    5.571593  
     114App    5.611754   214Ap     5.636674   215Ap     5.676584  
     115App    5.744180   216Ap     5.784641   116App    5.795240  
     217Ap     5.821744   117App    5.852192   118App    5.867031  
     218Ap     5.894941   219Ap     5.941647   220Ap     5.994186  
     119App    6.012882   221Ap     6.040408   120App    6.085468  
     222Ap     6.109350   223Ap     6.149623   224Ap     6.172295  
     225Ap     6.321089   226Ap     6.442374   227Ap     6.606321  
     228Ap     6.736409   229Ap     6.819866   230Ap     6.970891  
     231Ap     7.052920   232Ap     7.128932   233Ap     7.166415  
     234Ap     7.320945   121App   10.021848   235Ap    10.041172  
     122App   10.078061   236Ap    10.078421   123App   10.078567  
     237Ap    10.084489   124App   10.088849   238Ap    10.102907  
     239Ap    10.109309   240Ap    10.156440   125App   12.558269  
     241Ap    12.566579   126App   12.572431   242Ap    12.620822  
     243Ap    12.653413   244Ap    17.012195   245Ap    24.425429  
     246Ap    24.738689   247Ap    34.019549   248Ap    34.090796  
     249Ap    34.546912   127App   84.013017   250Ap    84.030798  
     251Ap    84.123442   252Ap    88.212419   253Ap   288.981445  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391881518717

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988333339581459
    Two-Electron Energy =                 266.3918826344436184
    Total Energy =                       -243.6639188151871735



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g1 at Wed Mar 13 12:58:31 2019
Module time:
	user time   =      90.91 seconds =       1.52 minutes
	system time =       0.74 seconds =       0.01 minutes
	total time  =         29 seconds =       0.48 minutes
Total time:
	user time   =    3742.40 seconds =      62.37 minutes
	system time =      33.65 seconds =       0.56 minutes
	total time  =       1296 seconds =      21.60 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:58:31 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639188151871735 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392988341594857 [Eh]
	 Opposite-Spin Energy      =      -0.8068038472259194 [Eh]
	 Correlation Energy        =      -1.0461026813854051 [Eh]
	 Total Energy              =    -244.7100214965725797 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797662780531619 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681646166711032 [Eh]
	 SCS Correlation Energy    =      -1.0479308947242651 [Eh]
	 SCS Total Energy          =    -244.7118497099114336 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:58:36 2019
Module time:
	user time   =      10.62 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3753.02 seconds =      62.55 minutes
	system time =      33.99 seconds =       0.57 minutes
	total time  =       1301 seconds =      21.68 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71002149657258)

   ==> 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 12:58:36 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            4.804943233439    -0.346156497398     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13205  B =      0.00562  C =      0.00540 [cm^-1]
  Rotational constants: A =   3958.87574  B =    168.50550  C =    161.79710 [MHz]
  Nuclear repulsion =  303.572666810001238

  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 2.7797985509E-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:  -288.41682125319517   -2.88417e+02   2.55247e-01 
   @DF-RHF iter   1:  -427.48188513462276   -1.39065e+02   2.48474e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -418.65901204150180    8.82287e+00   2.08820e-01 DIIS
   @DF-RHF iter   3:  -507.21922135802055   -8.85602e+01   1.10425e-01 DIIS
   @DF-RHF iter   4:  -440.85297988637149    6.63662e+01   9.90072e-02 DIIS
   @DF-RHF iter   5:  -518.45821698993279   -7.76052e+01   7.34267e-02 DIIS
   @DF-RHF iter   6:  -531.09867780539219   -1.26405e+01   4.20766e-02 DIIS
   @DF-RHF iter   7:  -540.11100576770809   -9.01233e+00   8.43722e-03 DIIS
   @DF-RHF iter   8:  -540.22473975623279   -1.13734e-01   3.04944e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.23840998932405   -1.36702e-02   4.16633e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.23841638089107   -6.39157e-06   6.16520e-08 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.23841638089789   -6.82121e-12   2.39748e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.687369     2Ap   -15.669906     3Ap   -15.659640  
       4Ap   -11.481311     5Ap   -11.334144     6Ap    -7.567156  
       7Ap    -5.416607     8Ap    -5.415133     1App   -5.414774  
       9Ap    -2.110239    10Ap    -2.109824     2App   -2.109450  
       3App   -2.107931    11Ap    -2.107912    12Ap    -1.406268  
      13Ap    -1.267146    14Ap    -1.260363    15Ap    -1.018254  
      16Ap    -0.920645    17Ap    -0.860704    18Ap    -0.823606  
      19Ap    -0.749334    20Ap    -0.742883    21Ap    -0.712461  
       4App   -0.709600    22Ap    -0.679177     5App   -0.634535  
      23Ap    -0.610976     6App   -0.513472     7App   -0.468535  
      24Ap    -0.237648    25Ap    -0.231518     8App   -0.230374  

    Virtual:                                                              

      26Ap     0.092124     9App    0.123586    27Ap     0.126107  
      28Ap     0.163417    29Ap     0.188119    30Ap     0.194475  
      10App    0.216788    31Ap     0.225057    32Ap     0.247907  
      33Ap     0.319073    34Ap     0.335862    35Ap     0.433095  
      36Ap     0.442211    37Ap     0.484077    38Ap     0.570414  
      11App    0.584675    39Ap     0.609347    40Ap     0.639324  
      12App    0.649301    41Ap     0.663365    42Ap     0.677130  
      43Ap     0.694268    13App    0.699347    44Ap     0.707651  
      45Ap     0.727591    46Ap     0.758013    14App    0.761165  
      47Ap     0.763973    15App    0.764144    48Ap     0.791972  
      49Ap     0.804188    16App    0.831603    50Ap     0.831754  
      51Ap     0.861735    52Ap     0.867368    53Ap     0.882867  
      17App    0.926968    18App    0.956739    54Ap     0.962464  
      55Ap     1.004619    56Ap     1.024143    19App    1.054028  
      57Ap     1.060444    58Ap     1.164605    59Ap     1.226592  
      60Ap     1.249986    61Ap     1.315462    20App    1.340215  
      21App    1.396717    22App    1.418381    62Ap     1.420512  
      23App    1.495995    24App    1.521750    63Ap     1.527539  
      64Ap     1.549453    65Ap     1.640361    25App    1.728005  
      26App    1.791021    66Ap     1.856191    67Ap     1.904433  
      27App    1.962852    68Ap     1.999425    28App    2.005351  
      69Ap     2.040643    29App    2.055463    70Ap     2.069962  
      71Ap     2.096010    72Ap     2.123201    73Ap     2.125625  
      30App    2.185231    74Ap     2.215042    75Ap     2.236414  
      76Ap     2.283665    77Ap     2.393165    78Ap     2.457431  
      79Ap     2.538762    80Ap     2.539631    31App    2.543088  
      81Ap     2.616852    82Ap     2.699239    32App    2.715970  
      83Ap     2.751556    33App    2.769486    34App    2.798389  
      35App    2.899435    84Ap     2.919351    36App    3.043992  
      37App    3.093208    85Ap     3.187676    38App    3.230380  
      86Ap     3.257494    87Ap     3.292274    88Ap     3.302421  
      89Ap     3.377153    90Ap     3.458650    91Ap     3.501420  
      92Ap     3.561405    93Ap     3.935824    94Ap     3.991861  
      39App   19.297404    95Ap    19.321379    96Ap    19.435788  
      97Ap    56.568599  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.23841638089789

   => Energetics <=

    Nuclear Repulsion Energy =            303.5726668100012375
    One-Electron Energy =               -1451.0843757438185548
    Two-Electron Energy =                 607.2732925529194290
    Total Energy =                       -540.2384163808978883


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.804943233439    -0.346156497398     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13205  B =      0.00562  C =      0.00540 [cm^-1]
  Rotational constants: A =   3958.87574  B =    168.50550  C =    161.79710 [MHz]
  Nuclear repulsion =  303.572666810001238

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.2778578256E-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:  -540.37742723042857   -5.40377e+02   1.34289e-02 
   @DF-RHF iter   1:  -540.52823663591914   -1.50809e-01   4.47344e-04 
   @DF-RHF iter   2:  -540.52989620554604   -1.65957e-03   8.87252e-05 DIIS
   @DF-RHF iter   3:  -540.53004367786525   -1.47472e-04   3.59546e-05 DIIS
   @DF-RHF iter   4:  -540.53006446902350   -2.07912e-05   1.04061e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.53006856694321   -4.09792e-06   1.20244e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.53006856694651   -3.29692e-12   1.13134e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.682499     2Ap   -15.665900     3Ap   -15.658624  
       4Ap   -11.476337     5Ap   -11.326656     6Ap    -7.587501  
       7Ap    -5.436184     8Ap    -5.435505     1App   -5.435335  
       9Ap    -2.130186    10Ap    -2.129963     2App   -2.129763  
       3App   -2.128987    11Ap    -2.128978    12Ap    -1.416514  
      13Ap    -1.278568    14Ap    -1.271939    15Ap    -1.025451  
      16Ap    -0.924820    17Ap    -0.858529    18Ap    -0.821527  
      19Ap    -0.746776    20Ap    -0.741029    21Ap    -0.729694  
       4App   -0.708223    22Ap    -0.676083     5App   -0.632900  
      23Ap    -0.610301     6App   -0.511484     7App   -0.467899  
      24Ap    -0.254203    25Ap    -0.247762     8App   -0.246557  

    Virtual:                                                              

      26Ap     0.013873    27Ap     0.043289    28Ap     0.063389  
      29Ap     0.085478     9App    0.087349    30Ap     0.087772  
      10App    0.102001    31Ap     0.107219    11App    0.111826  
      32Ap     0.115066    33Ap     0.125619    34Ap     0.148339  
      12App    0.155854    35Ap     0.157979    36Ap     0.169191  
      13App    0.177320    37Ap     0.188308    14App    0.195758  
      38Ap     0.203516    15App    0.208215    39Ap     0.212885  
      40Ap     0.231352    16App    0.234906    41Ap     0.236000  
      42Ap     0.249046    17App    0.254563    43Ap     0.256534  
      44Ap     0.266567    45Ap     0.275450    46Ap     0.283765  
      18App    0.286963    19App    0.295496    47Ap     0.299457  
      48Ap     0.307282    49Ap     0.320108    50Ap     0.323268  
      20App    0.327440    51Ap     0.334710    21App    0.334955  
      52Ap     0.351077    53Ap     0.354168    22App    0.359901  
      54Ap     0.364279    55Ap     0.377691    56Ap     0.387129  
      23App    0.388979    57Ap     0.405417    58Ap     0.412453  
      24App    0.421972    59Ap     0.428666    25App    0.431582  
      60Ap     0.435006    26App    0.444478    61Ap     0.459217  
      27App    0.464824    62Ap     0.465387    63Ap     0.469289  
      64Ap     0.482400    65Ap     0.497494    66Ap     0.508030  
      28App    0.512847    67Ap     0.518549    68Ap     0.524945  
      29App    0.526587    69Ap     0.531782    70Ap     0.546564  
      30App    0.547278    71Ap     0.561451    72Ap     0.562761  
      73Ap     0.581836    74Ap     0.585831    31App    0.588580  
      75Ap     0.605102    32App    0.608114    33App    0.619782  
      76Ap     0.624459    34App    0.638221    77Ap     0.646799  
      78Ap     0.652710    35App    0.670109    79Ap     0.671743  
      80Ap     0.682380    36App    0.694140    81Ap     0.696647  
      82Ap     0.711968    37App    0.726514    83Ap     0.748418  
      38App    0.769180    84Ap     0.780378    85Ap     0.795240  
      86Ap     0.825077    87Ap     0.837277    39App    0.849576  
      88Ap     0.868837    89Ap     0.875649    40App    0.882626  
      90Ap     0.887562    41App    0.903556    91Ap     0.904226  
      92Ap     0.921782    93Ap     0.950009    94Ap     0.965156  
      95Ap     0.997942    96Ap     1.014582    97Ap     1.029968  
      42App    1.037500    98Ap     1.066245    43App    1.073192  
      99Ap     1.092547   100Ap     1.107540    44App    1.107772  
     101Ap     1.117372   102Ap     1.127463   103Ap     1.154931  
      45App    1.169192    46App    1.177231   104Ap     1.178601  
     105Ap     1.206868    47App    1.210763    48App    1.238332  
     106Ap     1.240663    49App    1.264083   107Ap     1.266296  
      50App    1.266900   108Ap     1.271501   109Ap     1.275535  
      51App    1.282901    52App    1.304107   110Ap     1.313677  
     111Ap     1.315969    53App    1.319383   112Ap     1.350043  
     113Ap     1.353924    54App    1.369151   114Ap     1.385186  
     115Ap     1.411573    55App    1.415745   116Ap     1.419987  
     117Ap     1.466333   118Ap     1.485055   119Ap     1.489230  
      56App    1.495840   120Ap     1.537260   121Ap     1.551639  
     122Ap     1.574926    57App    1.583458   123Ap     1.610782  
     124Ap     1.617343    58App    1.621813   125Ap     1.658233  
      59App    1.665795   126Ap     1.683516   127Ap     1.708931  
     128Ap     1.730402   129Ap     1.749446    60App    1.752370  
     130Ap     1.773912   131Ap     1.796803    61App    1.797982  
      62App    1.836282   132Ap     1.852905    63App    1.912053  
     133Ap     1.923351    64App    1.927364   134Ap     1.957653  
      65App    1.968467   135Ap     1.993233    66App    2.011063  
     136Ap     2.025798   137Ap     2.057663   138Ap     2.071577  
      67App    2.100037   139Ap     2.108616   140Ap     2.116843  
     141Ap     2.133619   142Ap     2.176176   143Ap     2.221399  
      68App    2.297720   144Ap     2.384850   145Ap     2.432358  
     146Ap     2.506131   147Ap     2.526308   148Ap     2.569198  
      69App    2.661950   149Ap     2.684409    70App    2.719914  
     150Ap     2.772207    71App    2.813641   151Ap     2.867832  
     152Ap     2.916241   153Ap     2.953322    72App    2.996603  
     154Ap     2.999289   155Ap     3.040272   156Ap     3.062304  
      73App    3.104255   157Ap     3.110625    74App    3.118093  
     158Ap     3.150322   159Ap     3.162660   160Ap     3.178506  
      75App    3.184150    76App    3.254679    77App    3.271485  
     161Ap     3.279660    78App    3.308060   162Ap     3.329743  
     163Ap     3.360893   164Ap     3.392912    79App    3.398642  
     165Ap     3.402272    80App    3.414337    81App    3.418554  
     166Ap     3.433521    82App    3.441951   167Ap     3.456249  
      83App    3.469975   168Ap     3.478162   169Ap     3.536341  
     170Ap     3.552238    84App    3.597836   171Ap     3.605126  
      85App    3.627345    86App    3.627841   172Ap     3.628086  
      87App    3.634407   173Ap     3.640266    88App    3.643208  
     174Ap     3.662904   175Ap     3.669619   176Ap     3.678886  
     177Ap     3.702036   178Ap     3.708901    89App    3.713326  
      90App    3.743627   179Ap     3.776043    91App    3.778523  
     180Ap     3.784558   181Ap     3.814920    92App    3.866074  
     182Ap     3.875073   183Ap     3.916237    93App    3.942486  
     184Ap     3.991869    94App    4.011767   185Ap     4.046447  
      95App    4.057703   186Ap     4.061105    96App    4.134241  
     187Ap     4.148331    97App    4.158653   188Ap     4.169259  
     189Ap     4.220944    98App    4.252398   190Ap     4.256445  
      99App    4.292994   100App    4.315766   191Ap     4.330419  
     192Ap     4.344477   101App    4.344820   102App    4.352505  
     193Ap     4.361132   194Ap     4.388315   103App    4.405275  
     195Ap     4.428762   104App    4.464091   196Ap     4.471276  
     105App    4.511742   197Ap     4.543462   198Ap     4.550153  
     106App    4.571620   199Ap     4.595197   200Ap     4.621583  
     201Ap     4.652035   202Ap     4.688012   203Ap     4.700190  
     204Ap     4.729034   205Ap     4.750692   107App    4.786980  
     206Ap     4.841201   207Ap     4.932863   208Ap     4.958140  
     209Ap     5.009119   210Ap     5.035687   211Ap     5.053525  
     212Ap     5.066018   108App    5.086884   109App    5.089045  
     213Ap     5.129717   110App    5.132699   214Ap     5.150058  
     111App    5.174605   112App    5.193827   215Ap     5.238166  
     113App    5.261247   114App    5.319448   216Ap     5.361171  
     217Ap     5.387405   115App    5.391356   218Ap     5.454779  
     219Ap     5.501502   116App    5.511513   117App    5.519484  
     220Ap     5.577849   221Ap     5.621596   118App    5.636873  
     222Ap     5.676619   119App    5.684037   223Ap     5.685378  
     120App    5.732759   224Ap     5.752107   225Ap     5.796131  
     121App    5.858891   226Ap     5.900791   122App    5.909890  
     227Ap     5.941647   123App    5.964368   124App    5.985886  
     228Ap     6.007474   229Ap     6.062207   230Ap     6.119930  
     125App    6.135484   231Ap     6.159382   126App    6.205534  
     232Ap     6.228759   233Ap     6.270651   234Ap     6.285958  
     235Ap     6.441802   236Ap     6.570078   237Ap     6.727636  
     238Ap     6.853057   239Ap     6.940293   240Ap     7.093241  
     241Ap     7.171552   242Ap     7.252252   243Ap     7.281021  
     244Ap     7.441275   245Ap    24.544493   246Ap    24.852413  
     247Ap    34.132015   248Ap    34.216002   249Ap    34.667174  
     127App   35.377344   250Ap    35.392451   251Ap    35.472549  
     252Ap    43.727726   253Ap   118.855554  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.53006856694651

   => Energetics <=

    Nuclear Repulsion Energy =            303.5726668100012375
    One-Electron Energy =               -1451.1601157655964016
    Two-Electron Energy =                 607.0573803886486530
    Total Energy =                       -540.5300685669465111



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:   227.0007      Y:   -16.3535      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -234.6522      Y:    17.4288      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.6515      Y:     1.0753      Z:     0.0000     Total:     7.7267

  Dipole Moment: [D]
     X:   -19.4481      Y:     2.7331      Z:     0.0000     Total:    19.6393


*** tstop() called on g1 at Wed Mar 13 12:59:08 2019
Module time:
	user time   =     100.75 seconds =       1.68 minutes
	system time =       1.08 seconds =       0.02 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    3853.78 seconds =      64.23 minutes
	system time =      35.07 seconds =       0.58 minutes
	total time  =       1333 seconds =      22.22 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:59:08 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5300685669465111 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4540724197127973 [Eh]
	 Opposite-Spin Energy      =      -1.1911697242260042 [Eh]
	 Correlation Energy        =      -1.6452421439388014 [Eh]
	 Total Energy              =    -542.1753107108853555 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1513574732375991 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4294036690712051 [Eh]
	 SCS Correlation Energy    =      -1.5807611423088042 [Eh]
	 SCS Total Energy          =    -542.1108297092553130 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:59:13 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   =    3867.47 seconds =      64.46 minutes
	system time =      35.49 seconds =       0.59 minutes
	total time  =       1338 seconds =      22.30 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17531071088536)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047103342422        0.000000000000        0.000000000000
        2     -542.175310710885      -80.451341680744      -80.451341680744

   => 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   -80.451342
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 12:59:13 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            4.904715273227    -0.339408158605     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13201  B =      0.00540  C =      0.00519 [cm^-1]
  Rotational constants: A =   3957.59604  B =    161.90289  C =    155.69825 [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 2.7798211423E-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:   -30.96687796506979   -3.09669e+01   2.48582e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -165.89170626732781   -1.34925e+02   2.74690e-01 
   @DF-RHF iter   2:  -290.12566543773505   -1.24234e+02   1.54749e-01 DIIS
   @DF-RHF iter   3:  -295.20294359048700   -5.07728e+00   3.22387e-02 DIIS
   @DF-RHF iter   4:  -296.67651939979407   -1.47358e+00   7.93372e-03 DIIS
   @DF-RHF iter   5:  -296.72368578199359   -4.71664e-02   1.47703e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72654355491903   -2.85777e-03   2.21032e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72654603261941   -2.47770e-06   3.78019e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72654603262748   -8.07177e-12   1.56284e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.437201     2Ap    -5.285727     3Ap    -5.285534  
       1App   -5.285459     4Ap    -1.979263     5Ap    -1.979220  
       2App   -1.979146     3App   -1.978937     6Ap    -1.978931  
       7Ap    -0.583904     4App   -0.105453     8Ap    -0.105297  
       9Ap    -0.104508  

    Virtual:                                                              

      10Ap     0.179920    11Ap     0.226569    12Ap     0.266935  
      13Ap     0.319808     5App    0.326012    14Ap     0.337023  
      15Ap     0.392324    16Ap     0.420437    17Ap     0.447098  
       6App    0.487751    18Ap     0.500399    19Ap     0.570656  
      20Ap     0.596810     7App    0.623513    21Ap     0.634466  
      22Ap     0.678050     8App    0.702867    23Ap     0.706446  
      24Ap     0.744246    25Ap     0.786613     9App    0.793335  
      10App    0.822275    26Ap     0.836553    27Ap     0.858666  
      28Ap     0.869033    29Ap     0.871148    11App    0.889650  
      30Ap     0.889920    12App    0.889983    31Ap     0.894703  
      32Ap     0.952293    13App    0.957075    33Ap     1.020879  
      34Ap     1.055373    35Ap     1.160495    36Ap     1.176193  
      37Ap     1.215381    38Ap     1.328024    39Ap     1.382841  
      14App    1.619056    40Ap     1.680507    41Ap     1.754313  
      42Ap     1.779753    43Ap     1.828302    44Ap     1.856097  
      45Ap     1.886231    46Ap     1.971587    15App    2.043542  
      47Ap     2.045816    16App    2.116971    17App    2.148978  
      48Ap     2.154283    49Ap     2.208633    18App    2.247856  
      50Ap     2.269039    19App    2.282567    51Ap     2.310446  
      20App    2.343487    21App    2.366614    52Ap     2.370611  
      53Ap     2.417812    54Ap     2.443066    55Ap     2.473244  
      22App    2.485467    56Ap     2.537566    23App    2.552998  
      57Ap     2.683196    58Ap     2.728783    59Ap     2.749473  
      24App    2.779224    60Ap     2.800954    25App    2.939920  
      61Ap     2.942993    26App    2.949195    62Ap     3.023709  
      63Ap     3.064718    64Ap     3.137206    27App    3.222165  
      65Ap     3.227304    66Ap     3.245306    67Ap     3.309502  
      68Ap     3.353712    69Ap     3.456325    70Ap     3.527911  
      28App    3.551448    71Ap     3.597694    72Ap     3.693032  
      73Ap     3.983332    29App    3.998776    30App    4.023743  
      31App    4.094221    32App    4.138994    33App    4.155786  
      34App    4.196275    35App    4.323933    74Ap     4.337305  
      75Ap     4.368765    36App    4.438089    76Ap     4.444500  
      37App    4.471724    77Ap     4.530887    78Ap     4.698745  
      79Ap     4.845010    80Ap     4.963894    81Ap     5.073672  
      82Ap     5.123462    38App    5.269360    83Ap     5.303753  
      84Ap     5.495136    85Ap     5.931673    86Ap     6.257248  
      87Ap     6.290530    88Ap     6.379467    89Ap     6.428822  
      39App   19.426193    90Ap    19.446469    91Ap    19.520448  
      92Ap    19.564608    93Ap    19.770607    94Ap    26.774399  
      95Ap    26.901114    96Ap    26.993515    97Ap    56.690783  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72654603262748

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2759351431916457
    Two-Electron Energy =                 228.5493891105641637
    Total Energy =                       -296.7265460326274820


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.904715273227    -0.339408158605     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13201  B =      0.00540  C =      0.00519 [cm^-1]
  Rotational constants: A =   3957.59604  B =    161.90289  C =    155.69825 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.3050394234E-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:  -296.73104653344444   -2.96731e+02   1.19779e-03 
   @DF-RHF iter   1:  -296.74243042893949   -1.13839e-02   1.58537e-04 
   @DF-RHF iter   2:  -296.74345081474570   -1.02039e-03   4.93001e-05 DIIS
   @DF-RHF iter   3:  -296.74358899624599   -1.38182e-04   1.21869e-05 DIIS
   @DF-RHF iter   4:  -296.74359291399389   -3.91775e-06   4.35237e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74359354650045   -6.32507e-07   2.82871e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74359354650102   -5.68434e-13   2.40211e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464634     2Ap    -5.312820     1App   -5.312819  
       3Ap    -5.312818     4Ap    -2.006720     5Ap    -2.006718  
       2App   -2.006718     6Ap    -2.006714     3App   -2.006714  
       7Ap    -0.607706     4App   -0.126105     8Ap    -0.126090  
       9Ap    -0.126058  

    Virtual:                                                              

      10Ap     0.123955    11Ap     0.153948    12Ap     0.178036  
       5App    0.182583    13Ap     0.185400    14Ap     0.188332  
      15Ap     0.211518     6App    0.216459    16Ap     0.233904  
      17Ap     0.240983    18Ap     0.257637     7App    0.261805  
      19Ap     0.283942    20Ap     0.298206     8App    0.300373  
      21Ap     0.313179    22Ap     0.318269    23Ap     0.323554  
       9App    0.328117    10App    0.336889    24Ap     0.346184  
      11App    0.361708    12App    0.365714    25Ap     0.367429  
      26Ap     0.376861    27Ap     0.380442    28Ap     0.384756  
      29Ap     0.391455    30Ap     0.413753    13App    0.418842  
      31Ap     0.422034    14App    0.429028    32Ap     0.431379  
      33Ap     0.444950    15App    0.446703    34Ap     0.460091  
      16App    0.475062    35Ap     0.475500    36Ap     0.488023  
      17App    0.499027    37Ap     0.499357    38Ap     0.508301  
      18App    0.529672    39Ap     0.533290    40Ap     0.543639  
      19App    0.545557    41Ap     0.560263    42Ap     0.564938  
      43Ap     0.567882    20App    0.571358    21App    0.577688  
      44Ap     0.594195    45Ap     0.604083    22App    0.618843  
      46Ap     0.619640    47Ap     0.625814    48Ap     0.641998  
      49Ap     0.659007    50Ap     0.669508    23App    0.673704  
      51Ap     0.676109    24App    0.677465    52Ap     0.695111  
      53Ap     0.713870    25App    0.717776    54Ap     0.722167  
      26App    0.727580    55Ap     0.733134    27App    0.734603  
      56Ap     0.737352    28App    0.750025    29App    0.758638  
      57Ap     0.765497    58Ap     0.767241    30App    0.777314  
      59Ap     0.793118    60Ap     0.799509    61Ap     0.814453  
      31App    0.818226    62Ap     0.835173    63Ap     0.848465  
      64Ap     0.861617    65Ap     0.873048    66Ap     0.882448  
      67Ap     0.893347    32App    0.899471    68Ap     0.906629  
      33App    0.911912    69Ap     0.950684    34App    0.970300  
      70Ap     0.985906    71Ap     1.013825    35App    1.017022  
      72Ap     1.030361    73Ap     1.046133    74Ap     1.084115  
      75Ap     1.111358    76Ap     1.123700    77Ap     1.138363  
      36App    1.147992    78Ap     1.191497    79Ap     1.224949  
      80Ap     1.276622    37App    1.335612    81Ap     1.338843  
      82Ap     1.375901    38App    1.386949    83Ap     1.387666  
      39App    1.389900    84Ap     1.396245    40App    1.401085  
      85Ap     1.410007    41App    1.410991    86Ap     1.425220  
      42App    1.429518    87Ap     1.448128    88Ap     1.457207  
      43App    1.477908    89Ap     1.480637    44App    1.495372  
      90Ap     1.500670    91Ap     1.507831    45App    1.509304  
      92Ap     1.517544    93Ap     1.538429    46App    1.542260  
      94Ap     1.551744    95Ap     1.589089    47App    1.603185  
      96Ap     1.609301    97Ap     1.610702    48App    1.638276  
      98Ap     1.647338    99Ap     1.668946    49App    1.669006  
     100Ap     1.673355    50App    1.693374   101Ap     1.702318  
      51App    1.702848   102Ap     1.714563   103Ap     1.722809  
      52App    1.735992   104Ap     1.739821   105Ap     1.753879  
     106Ap     1.765891   107Ap     1.785202    53App    1.792183  
      54App    1.813473   108Ap     1.836148   109Ap     1.850788  
     110Ap     1.870603   111Ap     1.876954    55App    1.902097  
     112Ap     1.906466   113Ap     1.920778   114Ap     1.942118  
      56App    1.950972   115Ap     1.970923    57App    2.030987  
     116Ap     2.033170    58App    2.038217   117Ap     2.049906  
      59App    2.057221   118Ap     2.097869   119Ap     2.114937  
     120Ap     2.122944   121Ap     2.164960    60App    2.172570  
     122Ap     2.185442   123Ap     2.243756    61App    2.245112  
      62App    2.269485   124Ap     2.293615   125Ap     2.392170  
     126Ap     2.415719    63App    2.473954    64App    2.489277  
     127Ap     2.496932   128Ap     2.511087   129Ap     2.565387  
     130Ap     2.600265   131Ap     2.619027    65App    2.696742  
     132Ap     2.714250    66App    2.782618   133Ap     2.800699  
     134Ap     2.893953   135Ap     2.966803   136Ap     2.997027  
     137Ap     3.152482   138Ap     3.192153   139Ap     3.215272  
     140Ap     3.342080   141Ap     3.353305   142Ap     3.558605  
     143Ap     3.608079    67App    3.733637    68App    3.749356  
     144Ap     3.749652    69App    3.750618   145Ap     3.760372  
      70App    3.763301   146Ap     3.770651   147Ap     3.798844  
      71App    3.808979   148Ap     3.810817    72App    3.848941  
      73App    3.917125    74App    3.935810   149Ap     3.948438  
      75App    3.957577    76App    3.973606   150Ap     4.019887  
     151Ap     4.036367    77App    4.038341   152Ap     4.122301  
      78App    4.124483    79App    4.131377   153Ap     4.152114  
     154Ap     4.167034   155Ap     4.236375   156Ap     4.248333  
      80App    4.281495   157Ap     4.308889    81App    4.335288  
     158Ap     4.341538   159Ap     4.351217   160Ap     4.410032  
      82App    4.427467   161Ap     4.467014    83App    4.467537  
      84App    4.490439   162Ap     4.510565   163Ap     4.550100  
      85App    4.581744   164Ap     4.599413   165Ap     4.659177  
     166Ap     4.685163    86App    4.685870   167Ap     4.693808  
      87App    4.695538    88App    4.719476    89App    4.741778  
     168Ap     4.743674   169Ap     4.766640    90App    4.777910  
      91App    4.798930   170Ap     4.814786   171Ap     4.819043  
     172Ap     4.843890    92App    4.874413   173Ap     4.874815  
      93App    4.885631   174Ap     4.886813    94App    4.916558  
      95App    4.934067   175Ap     4.940014    96App    4.955120  
     176Ap     4.962288    97App    4.971124   177Ap     4.979702  
      98App    4.986603   178Ap     4.986846    99App    5.007232  
     179Ap     5.026443   180Ap     5.055035   181Ap     5.076646  
     182Ap     5.084786   183Ap     5.109360   100App    5.117257  
     184Ap     5.131118   101App    5.135542   185Ap     5.194512  
     186Ap     5.212954   102App    5.222663   187Ap     5.277301  
     188Ap     5.281591   189Ap     5.335557   103App    5.340144  
     190Ap     5.381069   191Ap     5.425765   192Ap     5.495542  
     193Ap     5.511127   104App    5.542921   194Ap     5.543326  
     195Ap     5.584888   196Ap     5.595233   197Ap     5.652521  
     198Ap     5.730150   199Ap     5.834721   200Ap     5.883210  
     201Ap     5.903589   202Ap     5.971267   203Ap     5.975180  
     105App    6.028955   204Ap     6.108757   106App    6.140064  
     205Ap     6.252404   206Ap     6.273302   107App    6.277454  
     108App    6.364383   109App    6.414216   207Ap     6.417235  
     110App    6.499404   208Ap     6.515412   111App    6.521165  
     112App    6.567222   209Ap     6.596582   113App    6.646014  
     210Ap     6.675013   114App    6.805272   211Ap     6.807706  
     115App    6.838880   212Ap     6.850510   213Ap     6.986694  
     214Ap     7.026849   116App    7.113070   215Ap     7.177075  
     216Ap     7.188712   117App    7.245814   118App    7.338695  
     217Ap     7.349383   119App    7.396655   120App    7.437933  
     121App    7.459277   122App    7.465855   218Ap     7.512212  
     123App    7.563590   124App    7.608907   219Ap     7.645722  
     220Ap     7.714475   125App    7.808892   221Ap     7.880099  
     126App    7.948099   222Ap     7.998319   223Ap     8.013098  
     224Ap     8.107295   225Ap     8.149150   226Ap     8.225573  
     227Ap     8.390648   228Ap     8.429031   229Ap     8.726952  
     230Ap     8.761521   231Ap     8.886971   232Ap     8.891662  
     233Ap     8.988556   234Ap     9.470085   235Ap     9.514512  
     236Ap     9.558916   237Ap     9.648073   238Ap     9.854720  
     239Ap     9.904743   240Ap    11.536955   241Ap    11.718958  
     242Ap    14.986604   243Ap    15.048334   244Ap    15.406293  
     127App   35.499830   245Ap    35.512700   246Ap    35.584081  
     247Ap    43.830445   248Ap    67.430216   249Ap    67.617963  
     250Ap    94.734785   251Ap    94.836214   252Ap    95.304386  
     253Ap   118.973302  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74359354650102

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6419210091462446
    Two-Electron Energy =                 227.8983274626452840
    Total Energy =                       -296.7435935465009607



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:   231.7142      Y:   -16.0347      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -240.9846      Y:    16.6760      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.2704      Y:     0.6413      Z:     0.0000     Total:     9.2925

  Dipole Moment: [D]
     X:   -23.5629      Y:     1.6300      Z:     0.0000     Total:    23.6192


*** tstop() called on g1 at Wed Mar 13 12:59:43 2019
Module time:
	user time   =      81.83 seconds =       1.36 minutes
	system time =       0.49 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    3949.71 seconds =      65.83 minutes
	system time =      35.99 seconds =       0.60 minutes
	total time  =       1368 seconds =      22.80 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:59:43 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7435935465010175 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2120193106930487 [Eh]
	 Opposite-Spin Energy      =      -0.3812694737744153 [Eh]
	 Correlation Energy        =      -0.5932887844674639 [Eh]
	 Total Energy              =    -297.3368823309684785 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706731035643496 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4575233685292983 [Eh]
	 SCS Correlation Energy    =      -0.5281964720936478 [Eh]
	 SCS Total Energy          =    -297.2717900185946860 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:59:47 2019
Module time:
	user time   =       9.56 seconds =       0.16 minutes
	system time =       0.28 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3959.27 seconds =      65.99 minutes
	system time =      36.27 seconds =       0.60 minutes
	total time  =       1372 seconds =      22.87 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33688233096848)

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


*** tstart() called on g1
*** at Wed Mar 13 12:59:47 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)           4.904715273227    -0.339408158605     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13201  B =      0.00540  C =      0.00519 [cm^-1]
  Rotational constants: A =   3957.59604  B =    161.90289  C =    155.69825 [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 2.7798211423E-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:  -241.09124229105586   -2.41091e+02   8.26461e-02 
   @DF-RHF iter   1:  -243.22965280082605   -2.13841e+00   1.04918e-02 
   @DF-RHF iter   2:  -243.36112871613770   -1.31476e-01   4.24492e-03 DIIS
   @DF-RHF iter   3:  -243.38503162408756   -2.39029e-02   1.01875e-03 DIIS
   @DF-RHF iter   4:  -243.38729995148901   -2.26833e-03   2.53984e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38747647440860   -1.76523e-04   8.50776e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38747647625473   -1.84613e-09   4.59597e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793834     2Ap   -15.792157     3Ap   -15.791978  
       4Ap   -11.601080     5Ap   -11.447501     6Ap    -1.525450  
       7Ap    -1.389828     8Ap    -1.375720     9Ap    -1.136064  
      10Ap    -1.037864    11Ap    -0.979949    12Ap    -0.940642  
      13Ap    -0.865165    14Ap    -0.861584     1App   -0.827956  
      15Ap    -0.801270     2App   -0.746788    16Ap    -0.727883  
       3App   -0.623845     4App   -0.594397  

    Virtual:                                                              

      17Ap    -0.029672     5App    0.006768    18Ap     0.007854  
      19Ap     0.025368    20Ap     0.049481    21Ap     0.076579  
      22Ap     0.088799    23Ap     0.113086     6App    0.116600  
      24Ap     0.119699     7App    0.149642    25Ap     0.161854  
      26Ap     0.173204    27Ap     0.220949    28Ap     0.242832  
      29Ap     0.314924    30Ap     0.329870    31Ap     0.369505  
       8App    0.470450    32Ap     0.496864    33Ap     0.520852  
       9App    0.533829    34Ap     0.544986    35Ap     0.566886  
      36Ap     0.575460    37Ap     0.697019    38Ap     0.707596  
      10App    0.723514    39Ap     0.725586    40Ap     0.742658  
      41Ap     0.776141    42Ap     0.795879    11App    0.817739  
      12App    0.839287    43Ap     0.856959    44Ap     0.878588  
      45Ap     0.903952    46Ap     0.922109    13App    0.926695  
      47Ap     0.942545    14App    0.962679    48Ap     0.965934  
      15App    0.966197    49Ap     0.973584    50Ap     1.038220  
      16App    1.067885    51Ap     1.084020    52Ap     1.097008  
      53Ap     1.114000    54Ap     1.189434    55Ap     1.200639  
      17App    1.220012    18App    1.288376    56Ap     1.298987  
      19App    1.300201    20App    1.378080    21App    1.397948  
      57Ap     1.405686    58Ap     1.435010    59Ap     1.520797  
      22App    1.618360    23App    1.666621    60Ap     1.744181  
      61Ap     1.787481    24App    1.849564    62Ap     1.882862  
      25App    1.891288    63Ap     1.928269    26App    1.939914  
      64Ap     1.952181    65Ap     1.975991    66Ap     2.001037  
      67Ap     2.013096    27App    2.066026    68Ap     2.094891  
      69Ap     2.107143    70Ap     2.164371    71Ap     2.271698  
      72Ap     2.333330    73Ap     2.416072    28App    2.423666  
      74Ap     2.432784    75Ap     2.501406    76Ap     2.575684  
      29App    2.595306    77Ap     2.633853    30App    2.652835  
      31App    2.686298    32App    2.778325    78Ap     2.804009  
      33App    2.927566    34App    2.972918    79Ap     3.069882  
      35App    3.115657    80Ap     3.138285    81Ap     3.170749  
      82Ap     3.182380    83Ap     3.259265    84Ap     3.340339  
      85Ap     3.387413    86Ap     3.433094    87Ap     3.810880  
      88Ap     3.874932    36App    7.715314    89Ap     7.724096  
      90Ap     7.768152    91Ap     9.171025    37App   10.146247  
      92Ap    10.146931    38App   10.146954    93Ap    10.149109  
      94Ap    10.181723    39App   53.929983    95Ap    53.966189  
      96Ap    54.162181    97Ap   128.398788  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38747647625473

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9391107145029309
    Two-Electron Energy =                 266.1086023539208441
    Total Energy =                       -243.3874764762547329


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           4.904715273227    -0.339408158605     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13201  B =      0.00540  C =      0.00519 [cm^-1]
  Rotational constants: A =   3957.59604  B =    161.90289  C =    155.69825 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.3050394234E-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:  -243.52193819614374   -2.43522e+02   1.33744e-02 
   @DF-RHF iter   1:  -243.66290905816763   -1.40971e-01   4.22703e-04 
   @DF-RHF iter   2:  -243.66384388611496   -9.34828e-04   7.48645e-05 DIIS
   @DF-RHF iter   3:  -243.66390747325119   -6.35871e-05   2.75966e-05 DIIS
   @DF-RHF iter   4:  -243.66391693613244   -9.46288e-06   7.09019e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391795669691   -1.02056e-06   1.54605e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391795669722   -3.12639e-13   9.42371e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789516     2Ap   -15.789432     3Ap   -15.787252  
       4Ap   -11.595730     5Ap   -11.440126     6Ap    -1.535204  
       7Ap    -1.400466     8Ap    -1.387147     9Ap    -1.142973  
      10Ap    -1.041996    11Ap    -0.976962    12Ap    -0.938347  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797590     2App   -0.745551    16Ap    -0.727184  
       3App   -0.622280     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084709    18Ap    -0.058666    19Ap    -0.055728  
       5App   -0.044315    20Ap    -0.033030    21Ap    -0.028337  
      22Ap    -0.011812     6App   -0.011382    23Ap    -0.010467  
      24Ap     0.011710     7App    0.019264    25Ap     0.038155  
      26Ap     0.042305    27Ap     0.047109     8App    0.051095  
      28Ap     0.060118     9App    0.061551    10App    0.065780  
      29Ap     0.073714    30Ap     0.093208    31Ap     0.098076  
      11App    0.102384    12App    0.116749    32Ap     0.121740  
      13App    0.123162    33Ap     0.126391    34Ap     0.131910  
      35Ap     0.135404    14App    0.141817    36Ap     0.151903  
      37Ap     0.154711    38Ap     0.166939    15App    0.168639  
      39Ap     0.177150    16App    0.185827    40Ap     0.186705  
      41Ap     0.202702    42Ap     0.208952    17App    0.209697  
      43Ap     0.224027    44Ap     0.225909    18App    0.226541  
      45Ap     0.236055    46Ap     0.250437    47Ap     0.255908  
      19App    0.256395    48Ap     0.265910    49Ap     0.283234  
      20App    0.285257    50Ap     0.290784    51Ap     0.301252  
      52Ap     0.318187    21App    0.320289    53Ap     0.326266  
      22App    0.330045    54Ap     0.337368    23App    0.337580  
      55Ap     0.357699    56Ap     0.365492    57Ap     0.375647  
      58Ap     0.389337    59Ap     0.398548    24App    0.403605  
      60Ap     0.411027    25App    0.411113    61Ap     0.425507  
      62Ap     0.431104    26App    0.442055    63Ap     0.444371  
      64Ap     0.447163    65Ap     0.458248    27App    0.476261  
      66Ap     0.479123    67Ap     0.499119    68Ap     0.512658  
      28App    0.529800    69Ap     0.530785    29App    0.547728  
      30App    0.557395    70Ap     0.560190    71Ap     0.571305  
      31App    0.575098    72Ap     0.587986    32App    0.603482  
      33App    0.609835    73Ap     0.620049    74Ap     0.626237  
      34App    0.627105    75Ap     0.631476    76Ap     0.658200  
      35App    0.660968    77Ap     0.674246    78Ap     0.694211  
      79Ap     0.707038    80Ap     0.723369    81Ap     0.734296  
      36App    0.739444    82Ap     0.760037    37App    0.772251  
      83Ap     0.776391    38App    0.786044    84Ap     0.787490  
      85Ap     0.797236    86Ap     0.809878    87Ap     0.848244  
      88Ap     0.858377    89Ap     0.890891    90Ap     0.896767  
      39App    0.927547    91Ap     0.956612    40App    0.961502  
      92Ap     0.974866    93Ap     0.991611    41App    0.992638  
      94Ap     0.997224    95Ap     1.010568    96Ap     1.028986  
      97Ap     1.047087    42App    1.057804    43App    1.066149  
      98Ap     1.083344    44App    1.089053    45App    1.122844  
      99Ap     1.125261   100Ap     1.133657    46App    1.170234  
     101Ap     1.170981   102Ap     1.199416    47App    1.204732  
     103Ap     1.222843    48App    1.247916   104Ap     1.275665  
     105Ap     1.288361    49App    1.290628   106Ap     1.301270  
     107Ap     1.342726   108Ap     1.370448    50App    1.373472  
     109Ap     1.378885   110Ap     1.421934   111Ap     1.443980  
     112Ap     1.462275   113Ap     1.492146    51App    1.506354  
     114Ap     1.532733    52App    1.551870   115Ap     1.569841  
     116Ap     1.597810   117Ap     1.619419   118Ap     1.636805  
      53App    1.640727   119Ap     1.674296    54App    1.678586  
      55App    1.717175   120Ap     1.733600    56App    1.848495  
      57App    1.849521   121Ap     1.851056   122Ap     1.858886  
      58App    1.859213    59App    1.862785   123Ap     1.863722  
      60App    1.884589   124Ap     1.884970    61App    1.911010  
     125Ap     1.923721   126Ap     1.935704   127Ap     1.944881  
     128Ap     1.958204   129Ap     1.967893    62App    1.978822  
     130Ap     1.994912   131Ap     2.001069   132Ap     2.021207  
     133Ap     2.043862   134Ap     2.103101    63App    2.171089  
      64App    2.195363   135Ap     2.202345    65App    2.212897  
     136Ap     2.251884   137Ap     2.272352   138Ap     2.283620  
     139Ap     2.318499   140Ap     2.387974   141Ap     2.410475  
     142Ap     2.454141    66App    2.548536   143Ap     2.560598  
      67App    2.605385   144Ap     2.651551    68App    2.690485  
     145Ap     2.758135   146Ap     2.803712   147Ap     2.839514  
     148Ap     2.882154    69App    2.884585   149Ap     2.913212  
     150Ap     2.944942   151Ap     2.981837    70App    2.992196  
      71App    3.003005   152Ap     3.035144   153Ap     3.045928  
     154Ap     3.058141    72App    3.065653    73App    3.141526  
      74App    3.158514   155Ap     3.161647    75App    3.186158  
     156Ap     3.213262   157Ap     3.245961   158Ap     3.278342  
      76App    3.282931   159Ap     3.285813    77App    3.298473  
      78App    3.301157   160Ap     3.311507    79App    3.328881  
     161Ap     3.341433    80App    3.352321   162Ap     3.365711  
     163Ap     3.419010   164Ap     3.438740   165Ap     3.476537  
      81App    3.487030    82App    3.521784   166Ap     3.554293  
     167Ap     3.571399   168Ap     3.588900    83App    3.593727  
      84App    3.629139   169Ap     3.646743    85App    3.659686  
     170Ap     3.665327   171Ap     3.696004    86App    3.735234  
     172Ap     3.749267   173Ap     3.802792    87App    3.823205  
     174Ap     3.877305    88App    3.901659   175Ap     3.931909  
      89App    3.932344   176Ap     3.943367    90App    4.019087  
     177Ap     4.032633    91App    4.042649   178Ap     4.051134  
     179Ap     4.097308    92App    4.124572   180Ap     4.135100  
     181Ap     4.177406    93App    4.179593    94App    4.206272  
      95App    4.216119   182Ap     4.217696   183Ap     4.229574  
      96App    4.239210   184Ap     4.246649   185Ap     4.272670  
      97App    4.287957   186Ap     4.311000    98App    4.349185  
     187Ap     4.357383    99App    4.388494   188Ap     4.429654  
     189Ap     4.435284   100App    4.455724   190Ap     4.471368  
     191Ap     4.508511   192Ap     4.534370   193Ap     4.566531  
     194Ap     4.581188   195Ap     4.607697   196Ap     4.629241  
     101App    4.671808   197Ap     4.718250   198Ap     4.821747  
     199Ap     4.870277   200Ap     4.919798   201Ap     4.939905  
     202Ap     4.946178   102App    4.965919   103App    4.980972  
     203Ap     4.995295   104App    5.019264   204Ap     5.029619  
     105App    5.050183   106App    5.073866   205Ap     5.113595  
     107App    5.144410   108App    5.202072   206Ap     5.244419  
     109App    5.272355   207Ap     5.276205   208Ap     5.334339  
     209Ap     5.386143   110App    5.393129   111App    5.403722  
     210Ap     5.458551   211Ap     5.501792   112App    5.515867  
     212Ap     5.558116   213Ap     5.570954   113App    5.571482  
     114App    5.611582   214Ap     5.636504   215Ap     5.676435  
     115App    5.744173   216Ap     5.783705   116App    5.795207  
     217Ap     5.821394   117App    5.852042   118App    5.866970  
     218Ap     5.894419   219Ap     5.941614   220Ap     5.993727  
     119App    6.012881   221Ap     6.039441   120App    6.085432  
     222Ap     6.108909   223Ap     6.149521   224Ap     6.172157  
     225Ap     6.320844   226Ap     6.442335   227Ap     6.606067  
     228Ap     6.735921   229Ap     6.819459   230Ap     6.970131  
     231Ap     7.052440   232Ap     7.127433   233Ap     7.166249  
     234Ap     7.320534   121App   10.024201   235Ap    10.040717  
     122App   10.080565   236Ap    10.080858   123App   10.080930  
     237Ap    10.085120   124App   10.089649   238Ap    10.102624  
     239Ap    10.111909   240Ap    10.141939   125App   12.560690  
     241Ap    12.567612   126App   12.572668   242Ap    12.617345  
     243Ap    12.649495   244Ap    16.994325   245Ap    24.424229  
     246Ap    24.738536   247Ap    34.018839   248Ap    34.089443  
     249Ap    34.544837   127App   84.015448   250Ap    84.030510  
     251Ap    84.113517   252Ap    88.190451   253Ap   288.966314  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391795669722

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988352057429211
    Two-Electron Energy =                 266.3918853647183482
    Total Energy =                       -243.6639179566972189



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g1 at Wed Mar 13 13:00:34 2019
Module time:
	user time   =      89.74 seconds =       1.50 minutes
	system time =       0.77 seconds =       0.01 minutes
	total time  =         47 seconds =       0.78 minutes
Total time:
	user time   =    4049.01 seconds =      67.48 minutes
	system time =      37.05 seconds =       0.62 minutes
	total time  =       1419 seconds =      23.65 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:00:34 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639179566972189 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392967196257584 [Eh]
	 Opposite-Spin Energy      =      -0.8067953745240226 [Eh]
	 Correlation Energy        =      -1.0460920941497811 [Eh]
	 Total Energy              =    -244.7100100508469893 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797655732085861 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681544494288271 [Eh]
	 SCS Correlation Energy    =      -1.0479200226374132 [Eh]
	 SCS Total Energy          =    -244.7118379793346321 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:00:38 2019
Module time:
	user time   =      10.53 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4059.54 seconds =      67.66 minutes
	system time =      37.40 seconds =       0.62 minutes
	total time  =       1423 seconds =      23.72 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71001005084699)

   ==> 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 13:00:38 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 = 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            4.904715273227    -0.339408158605     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13201  B =      0.00540  C =      0.00519 [cm^-1]
  Rotational constants: A =   3957.59604  B =    161.90289  C =    155.69825 [MHz]
  Nuclear repulsion =  301.393607739485276

  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 2.7798211423E-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:  -288.41438490715507   -2.88414e+02   2.54124e-01 
   @DF-RHF iter   1:  -426.89299655263841   -1.38479e+02   2.50222e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -418.29017729630590    8.60282e+00   2.08562e-01 DIIS
   @DF-RHF iter   3:  -507.08331440740977   -8.87931e+01   1.10585e-01 DIIS
   @DF-RHF iter   4:  -439.90177067317666    6.71815e+01   9.72859e-02 DIIS
   @DF-RHF iter   5:  -517.80411957568253   -7.79023e+01   7.51816e-02 DIIS
   @DF-RHF iter   6:  -522.78428377524313   -4.98016e+00   5.70004e-02 DIIS
   @DF-RHF iter   7:  -539.96823632903772   -1.71840e+01   1.26450e-02 DIIS
   @DF-RHF iter   8:  -540.21821835908406   -2.49982e-01   3.46822e-03 DIIS
   @DF-RHF iter   9:  -540.23305649397003   -1.48381e-02   1.14605e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.23565169186782   -2.59520e-03   1.10899e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.23565194514674   -2.53279e-07   1.39851e-09 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -540.23565194514720   -4.54747e-13   2.56510e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.689663     2Ap   -15.672636     3Ap   -15.663289  
       4Ap   -11.484130     5Ap   -11.336578     6Ap    -7.564092  
       7Ap    -5.413525     8Ap    -5.412056     1App   -5.411733  
       9Ap    -2.107142    10Ap    -2.106722     2App   -2.106386  
       3App   -2.104869    11Ap    -2.104854    12Ap    -1.409021  
      13Ap    -1.270050    14Ap    -1.262966    15Ap    -1.020910  
      16Ap    -0.923271    17Ap    -0.863387    18Ap    -0.826211  
      19Ap    -0.751887    20Ap    -0.745466     4App   -0.712305  
      21Ap    -0.709407    22Ap    -0.682087     5App   -0.636924  
      23Ap    -0.613553     6App   -0.515820     7App   -0.471644  
      24Ap    -0.234094    25Ap    -0.228480     8App   -0.227456  

    Virtual:                                                              

      26Ap     0.090277     9App    0.120955    27Ap     0.124282  
      28Ap     0.161415    29Ap     0.185859    30Ap     0.189382  
      10App    0.214843    31Ap     0.222704    32Ap     0.244974  
      33Ap     0.314652    34Ap     0.333388    35Ap     0.430649  
      36Ap     0.439355    37Ap     0.481642    38Ap     0.569896  
      11App    0.582293    39Ap     0.607162    40Ap     0.636568  
      12App    0.646841    41Ap     0.660982    42Ap     0.674462  
      43Ap     0.691490    13App    0.702185    44Ap     0.708596  
      45Ap     0.732695    46Ap     0.761032    14App    0.764376  
      47Ap     0.766971    15App    0.767124    48Ap     0.781391  
      49Ap     0.801888    50Ap     0.827530    16App    0.829353  
      51Ap     0.858715    52Ap     0.863121    53Ap     0.880513  
      17App    0.924673    18App    0.954186    54Ap     0.959675  
      55Ap     1.001551    56Ap     1.018207    19App    1.050690  
      57Ap     1.056966    58Ap     1.152054    59Ap     1.222924  
      60Ap     1.242581    61Ap     1.312569    20App    1.337373  
      21App    1.394577    22App    1.415692    62Ap     1.417289  
      23App    1.493327    24App    1.518656    63Ap     1.524520  
      64Ap     1.546666    65Ap     1.637086    25App    1.725773  
      26App    1.788001    66Ap     1.853711    67Ap     1.901504  
      27App    1.960395    68Ap     1.996646    28App    2.002889  
      69Ap     2.037957    29App    2.052927    70Ap     2.067197  
      71Ap     2.093223    72Ap     2.120600    73Ap     2.122910  
      30App    2.182452    74Ap     2.212332    75Ap     2.232265  
      76Ap     2.280890    77Ap     2.390233    78Ap     2.454505  
      79Ap     2.536081    80Ap     2.536934    31App    2.540364  
      81Ap     2.614175    82Ap     2.695253    32App    2.713183  
      83Ap     2.748190    33App    2.766845    34App    2.795934  
      35App    2.896562    84Ap     2.916500    36App    3.041364  
      37App    3.090372    85Ap     3.184863    38App    3.227825  
      86Ap     3.254689    87Ap     3.288591    88Ap     3.299664  
      89Ap     3.374166    90Ap     3.455849    91Ap     3.498559  
      92Ap     3.556478    93Ap     3.932616    94Ap     3.988785  
      39App   19.300247    95Ap    19.320880    96Ap    19.431056  
      97Ap    56.563951  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.23565194514720

   => Energetics <=

    Nuclear Repulsion Energy =            301.3936077394852759
    One-Electron Energy =               -1446.6932878902198354
    Two-Electron Energy =                 605.0640282055873058
    Total Energy =                       -540.2356519451471968


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            4.904715273227    -0.339408158605     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13201  B =      0.00540  C =      0.00519 [cm^-1]
  Rotational constants: A =   3957.59604  B =    161.90289  C =    155.69825 [MHz]
  Nuclear repulsion =  301.393607739485276

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.3050394234E-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:  -540.37467622446547   -5.40375e+02   1.34277e-02 
   @DF-RHF iter   1:  -540.52572154451798   -1.51045e-01   4.48003e-04 
   @DF-RHF iter   2:  -540.52739978537761   -1.67824e-03   8.89682e-05 DIIS
   @DF-RHF iter   3:  -540.52754880261534   -1.49017e-04   3.59984e-05 DIIS
   @DF-RHF iter   4:  -540.52756964896321   -2.08463e-05   1.03646e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.52757372065071   -4.07169e-06   1.23463e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.52757372065309   -2.38742e-12   1.14183e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.684705     2Ap   -15.668466     3Ap   -15.662065  
       4Ap   -11.479027     5Ap   -11.329003     6Ap    -7.585121  
       7Ap    -5.433811     8Ap    -5.433113     1App   -5.432954  
       9Ap    -2.127804    10Ap    -2.127574     2App   -2.127391  
       3App   -2.126595    11Ap    -2.126587    12Ap    -1.419132  
      13Ap    -1.281323    14Ap    -1.274417    15Ap    -1.027990  
      16Ap    -0.927340    17Ap    -0.861074    18Ap    -0.824003  
      19Ap    -0.749098    20Ap    -0.743091    21Ap    -0.727694  
       4App   -0.710811    22Ap    -0.678853     5App   -0.635208  
      23Ap    -0.612776     6App   -0.513743     7App   -0.470848  
      24Ap    -0.251123    25Ap    -0.245202     8App   -0.244134  

    Virtual:                                                              

      26Ap     0.012501    27Ap     0.041967    28Ap     0.062003  
      29Ap     0.084302     9App    0.086974    30Ap     0.087076  
      10App    0.100584    31Ap     0.108757    11App    0.110586  
      32Ap     0.114512    33Ap     0.123421    34Ap     0.146378  
      12App    0.154132    35Ap     0.156201    36Ap     0.167226  
      13App    0.175648    37Ap     0.187268    14App    0.194475  
      38Ap     0.202250    15App    0.206799    39Ap     0.210830  
      40Ap     0.229221    41Ap     0.232908    16App    0.234232  
      42Ap     0.247979    17App    0.253229    43Ap     0.255698  
      44Ap     0.265012    45Ap     0.273644    46Ap     0.282208  
      18App    0.285155    19App    0.293245    47Ap     0.297812  
      48Ap     0.305941    49Ap     0.318970    50Ap     0.321892  
      20App    0.325752    21App    0.331829    51Ap     0.332383  
      52Ap     0.348777    53Ap     0.352484    22App    0.357922  
      54Ap     0.362623    55Ap     0.375863    56Ap     0.384605  
      23App    0.387708    57Ap     0.403930    58Ap     0.412376  
      24App    0.419841    59Ap     0.426170    25App    0.429637  
      60Ap     0.433102    26App    0.442291    61Ap     0.457498  
      62Ap     0.463600    27App    0.465405    63Ap     0.466575  
      64Ap     0.479674    65Ap     0.496503    66Ap     0.505910  
      28App    0.510815    67Ap     0.514383    29App    0.524457  
      68Ap     0.524591    69Ap     0.530104    70Ap     0.543264  
      30App    0.545719    71Ap     0.559728    72Ap     0.560016  
      73Ap     0.579356    74Ap     0.583842    31App    0.585684  
      75Ap     0.605082    32App    0.610183    76Ap     0.617248  
      33App    0.618020    34App    0.635173    77Ap     0.643862  
      78Ap     0.653770    35App    0.666327    79Ap     0.670000  
      80Ap     0.681254    36App    0.690910    81Ap     0.692271  
      82Ap     0.707431    37App    0.723882    83Ap     0.745738  
      38App    0.765974    84Ap     0.775016    85Ap     0.792882  
      86Ap     0.821762    87Ap     0.834304    39App    0.847078  
      88Ap     0.865188    89Ap     0.872079    40App    0.879335  
      90Ap     0.884193    41App    0.901044    91Ap     0.902301  
      92Ap     0.918629    93Ap     0.945849    94Ap     0.962977  
      95Ap     0.990618    96Ap     1.010446    97Ap     1.022924  
      42App    1.035342    98Ap     1.063518    43App    1.070921  
      99Ap     1.089694   100Ap     1.104507    44App    1.104731  
     101Ap     1.110313   102Ap     1.123510   103Ap     1.151461  
      45App    1.166759   104Ap     1.174458    46App    1.175019  
     105Ap     1.203309    47App    1.207830    48App    1.235732  
     106Ap     1.237709   107Ap     1.264728    49App    1.265125  
      50App    1.269173   108Ap     1.270724   109Ap     1.273169  
      51App    1.281271    52App    1.301128   110Ap     1.309304  
     111Ap     1.313883    53App    1.317135   112Ap     1.344028  
     113Ap     1.352539    54App    1.366070   114Ap     1.390452  
     115Ap     1.409739    55App    1.411389   116Ap     1.415910  
     117Ap     1.464976   118Ap     1.484431   119Ap     1.487815  
      56App    1.492367   120Ap     1.533362   121Ap     1.548502  
     122Ap     1.575601    57App    1.585458   123Ap     1.610001  
     124Ap     1.616050    58App    1.619302   125Ap     1.656370  
      59App    1.663149   126Ap     1.683299   127Ap     1.709756  
     128Ap     1.727674   129Ap     1.743781    60App    1.750042  
     130Ap     1.759714    61App    1.795250   131Ap     1.795627  
      62App    1.832895   132Ap     1.848616    63App    1.914251  
     133Ap     1.923815    64App    1.927498   134Ap     1.955904  
      65App    1.965181   135Ap     1.989352    66App    2.008759  
     136Ap     2.021550   137Ap     2.051550   138Ap     2.065813  
      67App    2.097272   139Ap     2.105329   140Ap     2.113340  
     141Ap     2.130492   142Ap     2.170196   143Ap     2.218031  
      68App    2.294459   144Ap     2.381213   145Ap     2.428092  
     146Ap     2.503367   147Ap     2.523599   148Ap     2.564033  
      69App    2.659380   149Ap     2.680305    70App    2.716932  
     150Ap     2.769319    71App    2.810518   151Ap     2.864879  
     152Ap     2.913706   153Ap     2.949988    72App    2.994164  
     154Ap     2.996620   155Ap     3.035502   156Ap     3.057696  
      73App    3.101939   157Ap     3.106419    74App    3.115539  
     158Ap     3.147475   159Ap     3.159225   160Ap     3.175074  
      75App    3.181438    76App    3.251878    77App    3.269086  
     161Ap     3.277117    78App    3.305277   162Ap     3.326186  
     163Ap     3.358032   164Ap     3.390318    79App    3.396276  
     165Ap     3.399685    80App    3.411714    81App    3.415489  
     166Ap     3.431237    82App    3.439159   167Ap     3.452325  
      83App    3.467359   168Ap     3.475273   169Ap     3.533765  
     170Ap     3.550056    84App    3.595593   171Ap     3.601735  
      85App    3.628859    86App    3.630035   172Ap     3.630326  
      87App    3.632763   173Ap     3.640794    88App    3.642755  
     174Ap     3.661489   175Ap     3.666093   176Ap     3.677761  
     177Ap     3.699841   178Ap     3.704579    89App    3.710449  
      90App    3.741183   179Ap     3.773170    91App    3.775587  
     180Ap     3.781103   181Ap     3.811934    92App    3.862837  
     182Ap     3.872115   183Ap     3.913502    93App    3.939688  
     184Ap     3.989359    94App    4.009455   185Ap     4.043455  
      95App    4.054938   186Ap     4.058421    96App    4.131729  
     187Ap     4.145761    97App    4.156171   188Ap     4.166269  
     189Ap     4.217908    98App    4.249392   190Ap     4.252359  
      99App    4.290644   100App    4.313535   191Ap     4.327488  
     192Ap     4.341672   101App    4.341750   102App    4.349963  
     193Ap     4.357227   194Ap     4.385719   103App    4.402815  
     195Ap     4.425840   104App    4.461464   196Ap     4.468757  
     105App    4.508477   197Ap     4.540980   198Ap     4.547241  
     106App    4.568809   199Ap     4.591786   200Ap     4.618768  
     201Ap     4.649137   202Ap     4.684437   203Ap     4.697211  
     204Ap     4.726049   205Ap     4.748026   107App    4.784466  
     206Ap     4.837223   207Ap     4.928805   208Ap     4.946648  
     209Ap     5.000641   210Ap     5.031094   211Ap     5.051096  
     212Ap     5.063194   108App    5.084085   109App    5.086782  
     213Ap     5.121572   110App    5.130027   214Ap     5.146571  
     111App    5.170763   112App    5.191184   215Ap     5.233882  
     113App    5.258278   114App    5.316823   216Ap     5.358500  
     217Ap     5.384383   115App    5.388512   218Ap     5.451383  
     219Ap     5.498848   116App    5.508976   117App    5.516427  
     220Ap     5.575053   221Ap     5.618471   118App    5.634158  
     222Ap     5.673760   119App    5.681614   223Ap     5.682286  
     120App    5.729773   224Ap     5.749506   225Ap     5.793338  
     121App    5.856494   226Ap     5.897335   122App    5.907452  
     227Ap     5.938629   123App    5.961913   124App    5.983155  
     228Ap     6.004620   229Ap     6.059597   230Ap     6.116484  
     125App    6.132751   231Ap     6.155806   126App    6.202710  
     232Ap     6.225580   233Ap     6.267785   234Ap     6.283429  
     235Ap     6.438850   236Ap     6.566946   237Ap     6.724668  
     238Ap     6.849929   239Ap     6.937260   240Ap     7.089832  
     241Ap     7.168399   242Ap     7.247304   243Ap     7.278433  
     244Ap     7.437952   245Ap    24.540622   246Ap    24.849904  
     247Ap    34.128977   248Ap    34.211713   249Ap    34.662273  
     127App   35.379591   250Ap    35.392372   251Ap    35.463843  
     252Ap    43.710068   253Ap   118.852773  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.52757372065309

   => Energetics <=

    Nuclear Repulsion Energy =            301.3936077394852759
    One-Electron Energy =               -1446.7582117014439973
    Two-Electron Energy =                 604.8370302413055697
    Total Energy =                       -540.5275737206530948



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:   231.7142      Y:   -16.0347      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -239.5930      Y:    17.1050      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -7.8788      Y:     1.0703      Z:     0.0000     Total:     7.9512

  Dipole Moment: [D]
     X:   -20.0259      Y:     2.7205      Z:     0.0000     Total:    20.2099


*** tstop() called on g1 at Wed Mar 13 13:01:11 2019
Module time:
	user time   =     103.44 seconds =       1.72 minutes
	system time =       1.13 seconds =       0.02 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    4162.99 seconds =      69.38 minutes
	system time =      38.53 seconds =       0.64 minutes
	total time  =       1456 seconds =      24.27 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:01:11 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5275737206530948 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4537219032986374 [Eh]
	 Opposite-Spin Energy      =      -1.1907161281429914 [Eh]
	 Correlation Energy        =      -1.6444380314416289 [Eh]
	 Total Energy              =    -542.1720117520947042 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1512406344328791 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4288593537715897 [Eh]
	 SCS Correlation Energy    =      -1.5800999882044688 [Eh]
	 SCS Total Energy          =    -542.1076737088575328 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:01:17 2019
Module time:
	user time   =      13.67 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    4176.66 seconds =      69.61 minutes
	system time =      38.96 seconds =       0.65 minutes
	total time  =       1462 seconds =      24.37 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17201175209470)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046892381815        0.000000000000        0.000000000000
        2     -542.172011752095      -78.513593484221      -78.513593484221

   => 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   -78.513593
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 13:01:17 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            5.004487313015    -0.332659819811     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13197  B =      0.00519  C =      0.00500 [cm^-1]
  Rotational constants: A =   3956.40564  B =    155.67625  C =    149.92951 [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 2.7798307390E-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:   -30.97056492476672   -3.09706e+01   2.49160e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -165.32350140386873   -1.34353e+02   2.72313e-01 
   @DF-RHF iter   2:  -290.13140375028854   -1.24808e+02   1.54817e-01 DIIS
   @DF-RHF iter   3:  -295.19554949218065   -5.06415e+00   3.25659e-02 DIIS
   @DF-RHF iter   4:  -296.67618719955141   -1.48064e+00   7.96099e-03 DIIS
   @DF-RHF iter   5:  -296.72358180699246   -4.73946e-02   1.49066e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72647924246098   -2.89744e-03   2.19628e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72648173904378   -2.49658e-06   3.74888e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72648173905191   -8.12861e-12   1.49097e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.437038     2Ap    -5.285566     3Ap    -5.285366  
       1App   -5.285298     4Ap    -1.979099     5Ap    -1.979053  
       2App   -1.978985     3App   -1.978770     6Ap    -1.978765  
       7Ap    -0.583764     4App   -0.105314     8Ap    -0.105177  
       9Ap    -0.104402  

    Virtual:                                                              

      10Ap     0.178329    11Ap     0.225071    12Ap     0.264770  
      13Ap     0.317797     5App    0.324591    14Ap     0.334697  
      15Ap     0.389582    16Ap     0.418873    17Ap     0.443966  
       6App    0.485794    18Ap     0.497867    19Ap     0.568907  
      20Ap     0.593126     7App    0.621428    21Ap     0.632583  
      22Ap     0.675969     8App    0.701167    23Ap     0.704115  
      24Ap     0.741094    25Ap     0.785310     9App    0.791265  
      10App    0.822363    26Ap     0.836135    27Ap     0.859482  
      28Ap     0.866183    29Ap     0.867247    11App    0.889801  
      30Ap     0.889964    12App    0.890134    31Ap     0.893460  
      32Ap     0.943465    13App    0.954465    33Ap     1.017658  
      34Ap     1.048849    35Ap     1.148223    36Ap     1.174013  
      37Ap     1.210757    38Ap     1.325611    39Ap     1.380452  
      14App    1.617375    40Ap     1.678623    41Ap     1.752460  
      42Ap     1.777278    43Ap     1.826388    44Ap     1.853260  
      45Ap     1.881875    46Ap     1.968221    15App    2.041551  
      47Ap     2.043195    16App    2.115767    17App    2.146830  
      48Ap     2.152234    49Ap     2.205219    18App    2.245987  
      50Ap     2.267156    19App    2.280778    51Ap     2.307511  
      20App    2.339659    21App    2.364814    52Ap     2.368078  
      53Ap     2.416129    54Ap     2.441042    55Ap     2.468743  
      22App    2.483449    56Ap     2.534398    23App    2.550695  
      57Ap     2.680715    58Ap     2.726523    59Ap     2.747029  
      24App    2.777097    60Ap     2.798925    25App    2.937750  
      61Ap     2.940097    26App    2.946873    62Ap     3.021278  
      63Ap     3.061567    64Ap     3.134529    27App    3.219774  
      65Ap     3.224221    66Ap     3.242854    67Ap     3.307332  
      68Ap     3.350093    69Ap     3.452997    70Ap     3.525642  
      28App    3.549279    71Ap     3.595392    72Ap     3.688631  
      73Ap     3.980811    29App    3.997093    30App    4.021684  
      31App    4.091732    32App    4.136570    33App    4.154142  
      34App    4.194072    35App    4.320969    74Ap     4.335088  
      75Ap     4.365362    36App    4.435880    76Ap     4.442128  
      37App    4.469175    77Ap     4.528350    78Ap     4.695854  
      79Ap     4.842803    80Ap     4.961165    81Ap     5.071614  
      82Ap     5.120868    38App    5.267483    83Ap     5.301639  
      84Ap     5.492918    85Ap     5.928552    86Ap     6.255686  
      87Ap     6.288134    88Ap     6.377586    89Ap     6.426035  
      39App   19.426226    90Ap    19.443568    91Ap    19.517220  
      92Ap    19.556547    93Ap    19.768237    94Ap    26.770853  
      95Ap    26.898848    96Ap    26.991452    97Ap    56.683663  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72648173905191

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2797710377966496
    Two-Electron Energy =                 228.5532892987447724
    Total Energy =                       -296.7264817390519056


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            5.004487313015    -0.332659819811     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13197  B =      0.00519  C =      0.00500 [cm^-1]
  Rotational constants: A =   3956.40564  B =    155.67625  C =    149.92951 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.3319905182E-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:  -296.73098388855340   -2.96731e+02   1.20354e-03 
   @DF-RHF iter   1:  -296.74243341285813   -1.14495e-02   1.58931e-04 
   @DF-RHF iter   2:  -296.74345665255743   -1.02324e-03   4.92847e-05 DIIS
   @DF-RHF iter   3:  -296.74359497499449   -1.38322e-04   1.17747e-05 DIIS
   @DF-RHF iter   4:  -296.74359875991723   -3.78492e-06   4.29142e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74359936090474   -6.00988e-07   2.68116e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74359936090457    1.70530e-13   2.31112e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464649     2Ap    -5.312835     1App   -5.312834  
       3Ap    -5.312833     4Ap    -2.006736     5Ap    -2.006733  
       2App   -2.006733     6Ap    -2.006729     3App   -2.006729  
       7Ap    -0.607718     4App   -0.126116     8Ap    -0.126102  
       9Ap    -0.126069  

    Virtual:                                                              

      10Ap     0.122850    11Ap     0.152933    12Ap     0.177033  
       5App    0.182623    13Ap     0.186147    14Ap     0.188167  
      15Ap     0.210296     6App    0.215162    16Ap     0.232711  
      17Ap     0.239157    18Ap     0.256414     7App    0.260703  
      19Ap     0.282623    20Ap     0.296587     8App    0.298781  
      21Ap     0.311594    22Ap     0.317074    23Ap     0.322083  
       9App    0.327377    10App    0.335880    24Ap     0.345006  
      11App    0.360088    12App    0.363800    25Ap     0.365911  
      26Ap     0.375175    27Ap     0.378775    28Ap     0.382389  
      29Ap     0.390017    30Ap     0.412976    13App    0.417364  
      31Ap     0.420302    14App    0.427603    32Ap     0.430060  
      33Ap     0.443361    15App    0.444427    34Ap     0.458480  
      16App    0.472539    35Ap     0.473825    36Ap     0.486384  
      17App    0.497339    37Ap     0.497851    38Ap     0.506189  
      18App    0.527930    39Ap     0.530034    40Ap     0.541748  
      19App    0.543679    41Ap     0.557153    42Ap     0.562433  
      43Ap     0.566102    20App    0.569301    21App    0.575799  
      44Ap     0.592128    45Ap     0.603524    46Ap     0.617479  
      22App    0.618785    47Ap     0.624478    48Ap     0.640838  
      49Ap     0.657497    50Ap     0.667896    23App    0.671729  
      51Ap     0.674462    24App    0.674736    52Ap     0.694838  
      53Ap     0.710290    25App    0.716703    54Ap     0.720454  
      55Ap     0.726513    26App    0.726749    27App    0.732583  
      56Ap     0.734745    28App    0.748804    29App    0.755084  
      57Ap     0.762241    58Ap     0.764589    30App    0.774613  
      59Ap     0.791166    60Ap     0.797457    61Ap     0.811643  
      31App    0.815295    62Ap     0.832891    63Ap     0.846418  
      64Ap     0.859952    65Ap     0.870659    66Ap     0.879195  
      67Ap     0.887467    32App    0.896558    68Ap     0.903092  
      33App    0.910140    69Ap     0.947463    34App    0.964956  
      70Ap     0.983168    71Ap     1.009447    35App    1.014492  
      72Ap     1.024304    73Ap     1.044244    74Ap     1.080596  
      75Ap     1.106669    76Ap     1.120142    77Ap     1.134334  
      36App    1.146081    78Ap     1.179996    79Ap     1.221674  
      80Ap     1.276435    81Ap     1.333313    37App    1.334075  
      82Ap     1.374274    38App    1.386944    83Ap     1.387527  
      39App    1.389265    84Ap     1.394589    40App    1.398538  
      85Ap     1.405612    41App    1.408032    86Ap     1.422565  
      42App    1.426943    87Ap     1.444144    88Ap     1.449747  
      43App    1.475811    89Ap     1.478516    44App    1.493627  
      90Ap     1.498479    91Ap     1.504137    45App    1.507666  
      92Ap     1.516727    93Ap     1.533992    46App    1.540580  
      94Ap     1.548717    95Ap     1.587203    47App    1.600801  
      96Ap     1.607518    97Ap     1.609491    48App    1.636001  
      98Ap     1.644913    99Ap     1.666873    49App    1.667053  
     100Ap     1.671683    50App    1.691145   101Ap     1.700078  
      51App    1.702485   102Ap     1.713204   103Ap     1.721166  
      52App    1.733179   104Ap     1.734890   105Ap     1.749655  
     106Ap     1.763220   107Ap     1.781083    53App    1.787495  
      54App    1.811310   108Ap     1.834159   109Ap     1.847628  
     110Ap     1.866081   111Ap     1.871637    55App    1.900122  
     112Ap     1.903399   113Ap     1.916762   114Ap     1.939764  
      56App    1.948515   115Ap     1.970652    57App    2.030781  
     116Ap     2.031241    58App    2.037170   117Ap     2.047109  
      59App    2.053094   118Ap     2.100638   119Ap     2.111073  
     120Ap     2.119953   121Ap     2.163321    60App    2.170591  
     122Ap     2.179969   123Ap     2.240528    61App    2.242305  
      62App    2.267483   124Ap     2.284340   125Ap     2.388505  
     126Ap     2.412886    63App    2.471885    64App    2.486903  
     127Ap     2.493341   128Ap     2.509115   129Ap     2.563095  
     130Ap     2.597929   131Ap     2.614232    65App    2.694529  
     132Ap     2.711766    66App    2.780262   133Ap     2.798688  
     134Ap     2.891026   135Ap     2.963499   136Ap     2.994245  
     137Ap     3.149970   138Ap     3.190022   139Ap     3.212793  
     140Ap     3.339313   141Ap     3.350253   142Ap     3.556098  
     143Ap     3.605130    67App    3.731818    68App    3.749317  
     144Ap     3.749540    69App    3.750314   145Ap     3.758764  
      70App    3.760910   146Ap     3.766341   147Ap     3.790511  
      71App    3.807006   148Ap     3.814386    72App    3.847084  
      73App    3.915453    74App    3.934080   149Ap     3.946541  
      75App    3.955718    76App    3.971584   150Ap     4.017030  
     151Ap     4.034691    77App    4.035510   152Ap     4.120093  
      78App    4.122402    79App    4.129524   153Ap     4.149849  
     154Ap     4.164939   155Ap     4.233369   156Ap     4.245787  
      80App    4.279449   157Ap     4.306550    81App    4.333417  
     158Ap     4.338462   159Ap     4.348661   160Ap     4.407864  
      82App    4.424868   161Ap     4.464984    83App    4.465096  
      84App    4.488335   162Ap     4.508372   163Ap     4.547963  
      85App    4.579296   164Ap     4.596464   165Ap     4.656193  
     166Ap     4.681737    86App    4.683702   167Ap     4.691568  
      87App    4.693453    88App    4.717270    89App    4.740306  
     168Ap     4.741151   169Ap     4.764391    90App    4.775963  
      91App    4.796658   170Ap     4.812470   171Ap     4.817214  
     172Ap     4.841663   173Ap     4.872893    92App    4.872934  
      93App    4.883909   174Ap     4.884463    94App    4.914655  
      95App    4.931975   175Ap     4.938068    96App    4.952920  
     176Ap     4.959243    97App    4.969172   177Ap     4.977701  
     178Ap     4.981346    98App    4.983411    99App    5.005463  
     179Ap     5.024542   180Ap     5.052944   181Ap     5.068464  
     182Ap     5.075318   183Ap     5.104722   100App    5.115228  
     184Ap     5.127549   101App    5.133739   185Ap     5.191850  
     186Ap     5.210737   102App    5.220277   187Ap     5.275184  
     188Ap     5.279460   189Ap     5.332942   103App    5.337109  
     190Ap     5.377299   191Ap     5.422416   192Ap     5.491065  
     193Ap     5.508440   104App    5.540801   194Ap     5.540876  
     195Ap     5.582668   196Ap     5.593387   197Ap     5.650134  
     198Ap     5.727685   199Ap     5.832458   200Ap     5.880495  
     201Ap     5.901366   202Ap     5.968403   203Ap     5.972488  
     105App    6.026894   204Ap     6.106236   106App    6.137960  
     205Ap     6.250256   206Ap     6.270292   107App    6.275615  
     108App    6.362280   109App    6.412324   207Ap     6.414195  
     110App    6.497097   208Ap     6.513469   111App    6.519353  
     112App    6.564512   209Ap     6.594502   113App    6.643662  
     210Ap     6.672662   114App    6.802748   211Ap     6.805068  
     115App    6.836894   212Ap     6.848490   213Ap     6.984527  
     214Ap     7.024047   116App    7.110713   215Ap     7.174221  
     216Ap     7.186248   117App    7.243919   118App    7.336656  
     217Ap     7.347418   119App    7.393963   120App    7.435455  
     121App    7.457286   122App    7.463483   218Ap     7.509730  
     123App    7.561397   124App    7.606903   219Ap     7.642545  
     220Ap     7.712607   125App    7.806168   221Ap     7.878134  
     126App    7.946313   222Ap     7.995337   223Ap     8.010317  
     224Ap     8.104893   225Ap     8.147018   226Ap     8.222847  
     227Ap     8.388168   228Ap     8.426425   229Ap     8.724851  
     230Ap     8.759878   231Ap     8.884332   232Ap     8.889971  
     233Ap     8.985046   234Ap     9.468612   235Ap     9.512497  
     236Ap     9.556672   237Ap     9.645115   238Ap     9.852520  
     239Ap     9.900255   240Ap    11.534938   241Ap    11.716671  
     242Ap    14.984536   243Ap    15.045202   244Ap    15.402828  
     127App   35.499704   245Ap    35.510612   246Ap    35.575544  
     247Ap    43.813094   248Ap    67.426779   249Ap    67.615907  
     250Ap    94.732433   251Ap    94.832332   252Ap    95.299472  
     253Ap   118.968818  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74359936090457

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6415655842334900
    Two-Electron Energy =                 227.8979662233288934
    Total Energy =                       -296.7435993609045681



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:   236.4278      Y:   -15.7159      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -245.8868      Y:    16.3444      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.4590      Y:     0.6285      Z:     0.0000     Total:     9.4799

  Dipole Moment: [D]
     X:   -24.0424      Y:     1.5976      Z:     0.0000     Total:    24.0954


*** tstop() called on g1 at Wed Mar 13 13:01:46 2019
Module time:
	user time   =      80.99 seconds =       1.35 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =         29 seconds =       0.48 minutes
Total time:
	user time   =    4258.04 seconds =      70.97 minutes
	system time =      39.47 seconds =       0.66 minutes
	total time  =       1491 seconds =      24.85 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:01:46 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7435993609045681 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2119731438918943 [Eh]
	 Opposite-Spin Energy      =      -0.3811317890467599 [Eh]
	 Correlation Energy        =      -0.5931049329386542 [Eh]
	 Total Energy              =    -297.3367042938432405 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706577146306314 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4573581468561119 [Eh]
	 SCS Correlation Energy    =      -0.5280158614867433 [Eh]
	 SCS Total Energy          =    -297.2716152223912900 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:01:49 2019
Module time:
	user time   =       9.60 seconds =       0.16 minutes
	system time =       0.30 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    4267.64 seconds =      71.13 minutes
	system time =      39.77 seconds =       0.66 minutes
	total time  =       1494 seconds =      24.90 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33670429384324)

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


*** tstart() called on g1
*** at Wed Mar 13 13:01:49 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)           5.004487313015    -0.332659819811     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13197  B =      0.00519  C =      0.00500 [cm^-1]
  Rotational constants: A =   3956.40564  B =    155.67625  C =    149.92951 [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 2.7798307390E-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:  -241.09125455319381   -2.41091e+02   8.20781e-02 
   @DF-RHF iter   1:  -243.22964131018492   -2.13839e+00   1.04188e-02 
   @DF-RHF iter   2:  -243.36111684730844   -1.31476e-01   4.24484e-03 DIIS
   @DF-RHF iter   3:  -243.38501890917593   -2.39021e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38728719196314   -2.26828e-03   2.53980e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38746370648360   -1.76515e-04   8.29952e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38746370832951   -1.84590e-09   4.53334e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793835     2Ap   -15.792148     3Ap   -15.791976  
       4Ap   -11.601079     5Ap   -11.447500     6Ap    -1.525452  
       7Ap    -1.389829     8Ap    -1.375721     9Ap    -1.136065  
      10Ap    -1.037863    11Ap    -0.979947    12Ap    -0.940642  
      13Ap    -0.865166    14Ap    -0.861585     1App   -0.827958  
      15Ap    -0.801272     2App   -0.746789    16Ap    -0.727883  
       3App   -0.623845     4App   -0.594399  

    Virtual:                                                              

      17Ap    -0.029062     5App    0.006773    18Ap     0.008047  
      19Ap     0.025565    20Ap     0.050070    21Ap     0.076766  
      22Ap     0.087725    23Ap     0.113411     6App    0.116604  
      24Ap     0.119504     7App    0.151697    25Ap     0.161346  
      26Ap     0.172051    27Ap     0.220224    28Ap     0.237661  
      29Ap     0.314728    30Ap     0.329294    31Ap     0.369315  
       8App    0.470444    32Ap     0.496836    33Ap     0.520700  
       9App    0.533826    34Ap     0.545019    35Ap     0.566635  
      36Ap     0.575347    37Ap     0.697004    38Ap     0.706838  
      10App    0.723513    39Ap     0.725563    40Ap     0.742732  
      41Ap     0.776073    42Ap     0.792989    11App    0.817741  
      12App    0.839292    43Ap     0.856910    44Ap     0.879677  
      45Ap     0.904822    46Ap     0.922903    13App    0.926837  
      47Ap     0.943008    14App    0.965110    48Ap     0.968170  
      15App    0.968453    49Ap     0.973407    50Ap     1.030325  
      16App    1.070000    51Ap     1.083390    52Ap     1.097141  
      53Ap     1.113569    54Ap     1.181905    55Ap     1.197016  
      17App    1.219897    18App    1.288371    56Ap     1.298571  
      19App    1.300200    20App    1.378077    21App    1.397903  
      57Ap     1.405399    58Ap     1.434772    59Ap     1.520159  
      22App    1.618360    23App    1.666611    60Ap     1.744076  
      61Ap     1.787073    24App    1.849561    62Ap     1.882703  
      25App    1.891286    63Ap     1.928010    26App    1.939913  
      64Ap     1.952131    65Ap     1.975957    66Ap     2.001031  
      67Ap     2.013065    27App    2.066022    68Ap     2.094471  
      69Ap     2.106888    70Ap     2.164358    71Ap     2.271521  
      72Ap     2.333230    73Ap     2.415861    28App    2.423656  
      74Ap     2.432576    75Ap     2.501254    76Ap     2.574307  
      29App    2.595291    77Ap     2.633231    30App    2.652825  
      31App    2.686297    32App    2.778313    78Ap     2.803691  
      33App    2.927563    34App    2.972909    79Ap     3.069629  
      35App    3.115656    80Ap     3.138267    81Ap     3.169904  
      82Ap     3.182357    83Ap     3.258993    84Ap     3.340027  
      85Ap     3.387158    86Ap     3.431436    87Ap     3.810658  
      88Ap     3.874600    36App    7.717658    89Ap     7.725140  
      90Ap     7.767322    91Ap     9.168158    37App   10.148710  
      92Ap    10.149341    38App   10.149372    93Ap    10.150790  
      94Ap    10.175817    39App   53.932205    95Ap    53.962884  
      96Ap    54.148388    97Ap   128.389764  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38746370832951

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9390803558569587
    Two-Electron Energy =                 266.1085847632000991
    Total Energy =                       -243.3874637083295056


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           5.004487313015    -0.332659819811     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13197  B =      0.00519  C =      0.00500 [cm^-1]
  Rotational constants: A =   3956.40564  B =    155.67625  C =    149.92951 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.3319905182E-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:  -243.52195366519092   -2.43522e+02   1.33728e-02 
   @DF-RHF iter   1:  -243.66290770963812   -1.40954e-01   4.22693e-04 
   @DF-RHF iter   2:  -243.66384289792427   -9.35188e-04   7.48737e-05 DIIS
   @DF-RHF iter   3:  -243.66390652318421   -6.36253e-05   2.76006e-05 DIIS
   @DF-RHF iter   4:  -243.66391599112441   -9.46794e-06   7.09268e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391701262779   -1.02150e-06   1.54764e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391701262768    1.13687e-13   9.88341e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789516     2Ap   -15.789432     3Ap   -15.787252  
       4Ap   -11.595729     5Ap   -11.440125     6Ap    -1.535204  
       7Ap    -1.400466     8Ap    -1.387147     9Ap    -1.142972  
      10Ap    -1.041996    11Ap    -0.976962    12Ap    -0.938346  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797590     2App   -0.745551    16Ap    -0.727184  
       3App   -0.622280     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084770    18Ap    -0.058693    19Ap    -0.055531  
       5App   -0.043560    20Ap    -0.032936    21Ap    -0.027944  
      22Ap    -0.011865     6App   -0.011458    23Ap    -0.010585  
      24Ap     0.011139     7App    0.019146    25Ap     0.037880  
      26Ap     0.041258    27Ap     0.046855     8App    0.050836  
      28Ap     0.060068     9App    0.061433    10App    0.066371  
      29Ap     0.073654    30Ap     0.093346    31Ap     0.097874  
      11App    0.102498    12App    0.117114    32Ap     0.121504  
      13App    0.122860    33Ap     0.126272    34Ap     0.132588  
      35Ap     0.135589    14App    0.141084    36Ap     0.151493  
      37Ap     0.154104    38Ap     0.166684    15App    0.167037  
      39Ap     0.176547    40Ap     0.184597    16App    0.185797  
      41Ap     0.201670    17App    0.207841    42Ap     0.207874  
      43Ap     0.221602    44Ap     0.225558    18App    0.226181  
      45Ap     0.236099    46Ap     0.249427    47Ap     0.255370  
      19App    0.256274    48Ap     0.264484    49Ap     0.282429  
      20App    0.284785    50Ap     0.290637    51Ap     0.301206  
      52Ap     0.317888    21App    0.319511    53Ap     0.325786  
      22App    0.329962    54Ap     0.337024    23App    0.337422  
      55Ap     0.356841    56Ap     0.365311    57Ap     0.374865  
      58Ap     0.388254    59Ap     0.397711    24App    0.401981  
      60Ap     0.410127    25App    0.410527    61Ap     0.425453  
      62Ap     0.430348    63Ap     0.441773    26App    0.441817  
      64Ap     0.445189    65Ap     0.457289    27App    0.475552  
      66Ap     0.479115    67Ap     0.492647    68Ap     0.512505  
      28App    0.528944    69Ap     0.529139    29App    0.546335  
      30App    0.557126    70Ap     0.560232    71Ap     0.571677  
      31App    0.576623    72Ap     0.588669    32App    0.605247  
      33App    0.610074    73Ap     0.619472    74Ap     0.624511  
      34App    0.626340    75Ap     0.631715    76Ap     0.656704  
      35App    0.659622    77Ap     0.674228    78Ap     0.691784  
      79Ap     0.705072    80Ap     0.719543    81Ap     0.732249  
      36App    0.739251    82Ap     0.759814    37App    0.770762  
      83Ap     0.775329    84Ap     0.785334    38App    0.785895  
      85Ap     0.793951    86Ap     0.809437    87Ap     0.845786  
      88Ap     0.858379    89Ap     0.889894    90Ap     0.896111  
      39App    0.927476    91Ap     0.955825    40App    0.961491  
      92Ap     0.973928    93Ap     0.989303    41App    0.991637  
      94Ap     0.995132    95Ap     1.006853    96Ap     1.028169  
      97Ap     1.046411    42App    1.057589    43App    1.066069  
      98Ap     1.082843    44App    1.089037    45App    1.121824  
      99Ap     1.123635   100Ap     1.129780    46App    1.169585  
     101Ap     1.169759   102Ap     1.195171    47App    1.204684  
     103Ap     1.219258    48App    1.247137   104Ap     1.272253  
     105Ap     1.287460    49App    1.289865   106Ap     1.301158  
     107Ap     1.341669   108Ap     1.371240    50App    1.372693  
     109Ap     1.378505   110Ap     1.420132   111Ap     1.442404  
     112Ap     1.462631   113Ap     1.492341    51App    1.506170  
     114Ap     1.531529    52App    1.551607   115Ap     1.569969  
     116Ap     1.598632   117Ap     1.619426   118Ap     1.636263  
      53App    1.640590   119Ap     1.673362    54App    1.678510  
      55App    1.716599   120Ap     1.733114    56App    1.848970  
     121Ap     1.850158    57App    1.851131   122Ap     1.860675  
      58App    1.861407    59App    1.863828   123Ap     1.864305  
     124Ap     1.882695    60App    1.883375    61App    1.908547  
     125Ap     1.920853   126Ap     1.931126   127Ap     1.942896  
     128Ap     1.957053   129Ap     1.973051    62App    1.978781  
     130Ap     1.993677   131Ap     2.002158   132Ap     2.019011  
     133Ap     2.044073   134Ap     2.102880    63App    2.172055  
      64App    2.197605   135Ap     2.203203    65App    2.211723  
     136Ap     2.247387   137Ap     2.270266   138Ap     2.283825  
     139Ap     2.316467   140Ap     2.387466   141Ap     2.410210  
     142Ap     2.449633    66App    2.548260   143Ap     2.558922  
      67App    2.604823   144Ap     2.651138    68App    2.690247  
     145Ap     2.757253   146Ap     2.803244   147Ap     2.838588  
     148Ap     2.881558    69App    2.884469   149Ap     2.911057  
     150Ap     2.942472   151Ap     2.979959    70App    2.992163  
      71App    3.002877   152Ap     3.034819   153Ap     3.045187  
     154Ap     3.057591    72App    3.065495    73App    3.141096  
      74App    3.158436   155Ap     3.161480    75App    3.186145  
     156Ap     3.212228   157Ap     3.245590   158Ap     3.277968  
      76App    3.282789   159Ap     3.285686    77App    3.298321  
      78App    3.300736   160Ap     3.311273    79App    3.328509  
     161Ap     3.339797    80App    3.352177   162Ap     3.365259  
     163Ap     3.418886   164Ap     3.438450   165Ap     3.475877  
      81App    3.487003    82App    3.521758   166Ap     3.554192  
     167Ap     3.570543   168Ap     3.588762    83App    3.593353  
      84App    3.629120   169Ap     3.646459    85App    3.659411  
     170Ap     3.664850   171Ap     3.695559    86App    3.735208  
     172Ap     3.749219   173Ap     3.802712    87App    3.823099  
     174Ap     3.877212    88App    3.901603   175Ap     3.931540  
      89App    3.932305   176Ap     3.943221    90App    4.018986  
     177Ap     4.032437    91App    4.042628   178Ap     4.050951  
     179Ap     4.096680    92App    4.124517   180Ap     4.132020  
     181Ap     4.171532    93App    4.179553    94App    4.206269  
     182Ap     4.215671    95App    4.215980   183Ap     4.228749  
      96App    4.239181   184Ap     4.243463   185Ap     4.272429  
      97App    4.287925   186Ap     4.309892    98App    4.348782  
     187Ap     4.357371    99App    4.388316   188Ap     4.429359  
     189Ap     4.434329   100App    4.455464   190Ap     4.470607  
     191Ap     4.508112   192Ap     4.533706   193Ap     4.565650  
     194Ap     4.580416   195Ap     4.607204   196Ap     4.628897  
     101App    4.671741   197Ap     4.717339   198Ap     4.821651  
     199Ap     4.869121   200Ap     4.919448   201Ap     4.939814  
     202Ap     4.946037   102App    4.965662   103App    4.980963  
     203Ap     4.994073   104App    5.018909   204Ap     5.029334  
     105App    5.049230   106App    5.073751   205Ap     5.113154  
     107App    5.144077   108App    5.202048   206Ap     5.244185  
     109App    5.272195   207Ap     5.275728   208Ap     5.334090  
     209Ap     5.385943   110App    5.393108   111App    5.403242  
     210Ap     5.458315   211Ap     5.501326   112App    5.515863  
     212Ap     5.557706   213Ap     5.570331   113App    5.571399  
     114App    5.611421   214Ap     5.636338   215Ap     5.676315  
     115App    5.744165   216Ap     5.782775   116App    5.795178  
     217Ap     5.821017   117App    5.851908   118App    5.866915  
     218Ap     5.893941   219Ap     5.941583   220Ap     5.993355  
     119App    6.012879   221Ap     6.038524   120App    6.085398  
     222Ap     6.108445   223Ap     6.149414   224Ap     6.171997  
     225Ap     6.320554   226Ap     6.442303   227Ap     6.605788  
     228Ap     6.735601   229Ap     6.819236   230Ap     6.969826  
     231Ap     7.052210   232Ap     7.126504   233Ap     7.165997  
     234Ap     7.320341   121App   10.026489   235Ap    10.040500  
     122App   10.082949   236Ap    10.083208   123App   10.083226  
     237Ap    10.085793   124App   10.090457   238Ap    10.102262  
     239Ap    10.114377   240Ap    10.131719   125App   12.562981  
     241Ap    12.568703   126App   12.573181   242Ap    12.613894  
     243Ap    12.645947   244Ap    16.979088   245Ap    24.423048  
     246Ap    24.738405   247Ap    34.018151   248Ap    34.088088  
     249Ap    34.542389   127App   84.017777   250Ap    84.030546  
     251Ap    84.106285   252Ap    88.171707   253Ap   288.953426  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391701262768

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988384717419194
    Two-Electron Energy =                 266.3918895747868874
    Total Energy =                       -243.6639170126276781



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g1 at Wed Mar 13 13:02:22 2019
Module time:
	user time   =      93.00 seconds =       1.55 minutes
	system time =       0.71 seconds =       0.01 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    4360.64 seconds =      72.68 minutes
	system time =      40.48 seconds =       0.67 minutes
	total time  =       1527 seconds =      25.45 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:02:22 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639170126276781 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392945717892931 [Eh]
	 Opposite-Spin Energy      =      -0.8067868728099400 [Eh]
	 Correlation Energy        =      -1.0460814445992330 [Eh]
	 Total Energy              =    -244.7099984572269022 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797648572630977 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681442473719279 [Eh]
	 SCS Correlation Energy    =      -1.0479091046350257 [Eh]
	 SCS Total Energy          =    -244.7118261172627172 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:02:26 2019
Module time:
	user time   =      10.67 seconds =       0.18 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4371.31 seconds =      72.86 minutes
	system time =      40.85 seconds =       0.68 minutes
	total time  =       1531 seconds =      25.52 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70999845722690)

   ==> 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 13:02:26 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 = 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            5.004487313015    -0.332659819811     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13197  B =      0.00519  C =      0.00500 [cm^-1]
  Rotational constants: A =   3956.40564  B =    155.67625  C =    149.92951 [MHz]
  Nuclear repulsion =  299.296822058447674

  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 2.7798307390E-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:  -288.41715859825740   -2.88417e+02   2.53142e-01 
   @DF-RHF iter   1:  -426.39514764219274   -1.37978e+02   2.48169e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -417.87315138077383    8.52200e+00   2.07078e-01 DIIS
   @DF-RHF iter   3:  -506.89011681173992   -8.90170e+01   1.11055e-01 DIIS
   @DF-RHF iter   4:  -439.01287214262305    6.78772e+01   9.62580e-02 DIIS
   @DF-RHF iter   5:  -517.08635444764809   -7.80735e+01   7.82148e-02 DIIS
   @DF-RHF iter   6:  -521.71534728998733   -4.62899e+00   6.14976e-02 DIIS
   @DF-RHF iter   7:  -538.98335993489422   -1.72680e+01   2.02803e-02 DIIS
   @DF-RHF iter   8:  -539.85544455382023   -8.72085e-01   8.25230e-03 DIIS
   @DF-RHF iter   9:  -540.17392949052260   -3.18485e-01   5.32597e-03 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.22372685519713   -4.97974e-02   1.39113e-03 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.23273283906656   -9.00598e-03   1.74058e-04 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.23286318423413   -1.30345e-04   2.70153e-06 SOSCF, nmicro = 10
   @DF-RHF iter  13:  -540.23286321973615   -3.55020e-08   7.82807e-10 SOSCF, nmicro = 9
   @DF-RHF iter  14:  -540.23286321973637   -2.27374e-13   1.63894e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.691901     2Ap   -15.675312     3Ap   -15.666795  
       4Ap   -11.486875     5Ap   -11.338957     6Ap    -7.561031  
       7Ap    -5.410441     8Ap    -5.408987     1App   -5.408698  
       9Ap    -2.104045    10Ap    -2.103624     2App   -2.103323  
       3App   -2.101819    11Ap    -2.101807    12Ap    -1.411708  
      13Ap    -1.272886    14Ap    -1.265507    15Ap    -1.023503  
      16Ap    -0.925849    17Ap    -0.866021    18Ap    -0.828760  
      19Ap    -0.754412    20Ap    -0.748058     4App   -0.714945  
      21Ap    -0.706346    22Ap    -0.684917     5App   -0.639262  
      23Ap    -0.616075     6App   -0.518119     7App   -0.474666  
      24Ap    -0.230634    25Ap    -0.225494     8App   -0.224574  

    Virtual:                                                              

      26Ap     0.088456     9App    0.118384    27Ap     0.122487  
      28Ap     0.159392    29Ap     0.183022    30Ap     0.185032  
      10App    0.212937    31Ap     0.220413    32Ap     0.242142  
      33Ap     0.310455    34Ap     0.330993    35Ap     0.428220  
      36Ap     0.436592    37Ap     0.479230    38Ap     0.569385  
      11App    0.579950    39Ap     0.604973    40Ap     0.633819  
      12App    0.644418    41Ap     0.658590    42Ap     0.671810  
      43Ap     0.688913    13App    0.704987    44Ap     0.709651  
      45Ap     0.737365    46Ap     0.764013    14App    0.767499  
      47Ap     0.769939    15App    0.770069    48Ap     0.772445  
      49Ap     0.799659    50Ap     0.823958    16App    0.827156  
      51Ap     0.855863    52Ap     0.858976    53Ap     0.878264  
      17App    0.922435    18App    0.951681    54Ap     0.956754  
      55Ap     0.998536    56Ap     1.012127    19App    1.047497  
      57Ap     1.053718    58Ap     1.138399    59Ap     1.219319  
      60Ap     1.236704    61Ap     1.309789    20App    1.334613  
      21App    1.392481    22App    1.413047    62Ap     1.414178  
      23App    1.490716    24App    1.515652    63Ap     1.521618  
      64Ap     1.543975    65Ap     1.633877    25App    1.723586  
      26App    1.785050    66Ap     1.851301    67Ap     1.898674  
      27App    1.957990    68Ap     1.993965    28App    2.000480  
      69Ap     2.035394    29App    2.050440    70Ap     2.064511  
      71Ap     2.090499    72Ap     2.118030    73Ap     2.120285  
      30App    2.179737    74Ap     2.209683    75Ap     2.228403  
      76Ap     2.278191    77Ap     2.387329    78Ap     2.451575  
      79Ap     2.533331    80Ap     2.534408    31App    2.537704  
      81Ap     2.611555    82Ap     2.691210    32App    2.710462  
      83Ap     2.744921    33App    2.764268    34App    2.793533  
      35App    2.893764    84Ap     2.913717    36App    3.038799  
      37App    3.087608    85Ap     3.182093    38App    3.225333  
      86Ap     3.251969    87Ap     3.285014    88Ap     3.296970  
      89Ap     3.371269    90Ap     3.453095    91Ap     3.495805  
      92Ap     3.551629    93Ap     3.929449    94Ap     3.985805  
      39App   19.303138    95Ap    19.320645    96Ap    19.425101  
      97Ap    56.559715  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.23286321973637

   => Energetics <=

    Nuclear Repulsion Energy =            299.2968220584476740
    One-Electron Energy =               -1442.4686725512997327
    Two-Electron Energy =                 602.9389872731157993
    Total Energy =                       -540.2328632197363731


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            5.004487313015    -0.332659819811     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13197  B =      0.00519  C =      0.00500 [cm^-1]
  Rotational constants: A =   3956.40564  B =    155.67625  C =    149.92951 [MHz]
  Nuclear repulsion =  299.296822058447674

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.3319905182E-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:  -540.37189814029864   -5.40372e+02   1.34266e-02 
   @DF-RHF iter   1:  -540.52320054738902   -1.51302e-01   4.48708e-04 
   @DF-RHF iter   2:  -540.52489761684603   -1.69707e-03   8.92381e-05 DIIS
   @DF-RHF iter   3:  -540.52504797877077   -1.50362e-04   3.60637e-05 DIIS
   @DF-RHF iter   4:  -540.52506882469413   -2.08459e-05   1.03082e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.52507283221485   -4.00752e-06   1.25068e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.52507283221871   -3.86535e-12   1.05216e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.686840     2Ap   -15.670960     3Ap   -15.665339  
       4Ap   -11.481621     5Ap   -11.331277     6Ap    -7.582774  
       7Ap    -5.431466     8Ap    -5.430756     1App   -5.430609  
       9Ap    -2.125453    10Ap    -2.125219     2App   -2.125050  
       3App   -2.124242    11Ap    -2.124235    12Ap    -1.421664  
      13Ap    -1.283988    14Ap    -1.276815    15Ap    -1.030446  
      16Ap    -0.929790    17Ap    -0.863550    18Ap    -0.826404  
      19Ap    -0.751433    20Ap    -0.745362    21Ap    -0.725419  
       4App   -0.713313    22Ap    -0.681526     5App   -0.637447  
      23Ap    -0.615177     6App   -0.515936     7App   -0.473686  
      24Ap    -0.248146    25Ap    -0.242720     8App   -0.241772  

    Virtual:                                                              

      26Ap     0.011153    27Ap     0.040661    28Ap     0.060610  
      29Ap     0.083049     9App    0.086359    30Ap     0.086368  
      10App    0.099380    11App    0.109441    31Ap     0.110183  
      32Ap     0.114007    33Ap     0.121167    34Ap     0.144493  
      12App    0.152458    35Ap     0.154443    36Ap     0.165303  
      13App    0.173956    37Ap     0.186121    14App    0.193126  
      38Ap     0.201051    15App    0.205405    39Ap     0.208812  
      40Ap     0.226511    41Ap     0.230582    16App    0.233511  
      42Ap     0.246945    17App    0.252153    43Ap     0.254970  
      44Ap     0.263475    45Ap     0.271830    46Ap     0.280603  
      18App    0.283330    19App    0.291065    47Ap     0.296078  
      48Ap     0.304350    49Ap     0.317616    50Ap     0.320829  
      20App    0.324044    21App    0.328715    51Ap     0.330124  
      52Ap     0.346484    53Ap     0.350768    22App    0.355977  
      54Ap     0.361025    55Ap     0.374086    56Ap     0.382178  
      23App    0.386413    57Ap     0.402492    58Ap     0.412171  
      24App    0.417849    59Ap     0.423732    25App    0.427759  
      60Ap     0.431334    26App    0.440191    61Ap     0.455426  
      62Ap     0.461552    63Ap     0.464110    27App    0.465606  
      64Ap     0.477023    65Ap     0.495496    66Ap     0.503896  
      28App    0.508775    67Ap     0.510412    29App    0.522071  
      68Ap     0.523996    69Ap     0.528420    70Ap     0.539892  
      30App    0.544386    71Ap     0.557272    72Ap     0.558628  
      73Ap     0.576419    74Ap     0.581311    31App    0.583019  
      75Ap     0.604707    32App    0.611766    76Ap     0.611945  
      33App    0.617199    34App    0.632388    77Ap     0.640916  
      78Ap     0.653113    35App    0.662653    79Ap     0.668318  
      80Ap     0.679292    36App    0.687630    81Ap     0.688902  
      82Ap     0.703494    37App    0.721346    83Ap     0.743269  
      38App    0.762871    84Ap     0.769806    85Ap     0.790719  
      86Ap     0.818725    87Ap     0.831373    39App    0.844689  
      88Ap     0.861521    89Ap     0.868721    40App    0.876174  
      90Ap     0.881091    41App    0.898607    91Ap     0.900763  
      92Ap     0.915634    93Ap     0.941546    94Ap     0.960758  
      95Ap     0.982047    96Ap     1.006581    97Ap     1.017898  
      42App    1.033236    98Ap     1.060864    43App    1.068698  
      99Ap     1.086888   100Ap     1.098850    44App    1.101804  
     101Ap     1.106009   102Ap     1.119804   103Ap     1.148037  
      45App    1.164423   104Ap     1.170171    46App    1.172844  
     105Ap     1.199786    47App    1.205134    48App    1.233091  
     106Ap     1.235015   107Ap     1.258561    49App    1.266038  
      50App    1.271439   108Ap     1.272195   109Ap     1.272813  
      51App    1.279961    52App    1.298436   110Ap     1.304372  
     111Ap     1.311849    53App    1.314775   112Ap     1.334506  
     113Ap     1.350119    54App    1.362991   114Ap     1.392489  
      55App    1.407350   115Ap     1.407516   116Ap     1.412862  
     117Ap     1.462704   118Ap     1.483027   119Ap     1.487316  
      56App    1.488903   120Ap     1.530115   121Ap     1.545542  
     122Ap     1.575612    57App    1.587457   123Ap     1.608808  
     124Ap     1.613923    58App    1.616817   125Ap     1.653824  
      59App    1.660620   126Ap     1.681264   127Ap     1.714295  
     128Ap     1.724824   129Ap     1.735802    60App    1.747761  
     130Ap     1.750901    61App    1.792585   131Ap     1.794018  
      62App    1.829630   132Ap     1.844747    63App    1.916416  
     133Ap     1.924299    64App    1.927772   134Ap     1.955437  
      65App    1.962174   135Ap     1.986183    66App    2.006443  
     136Ap     2.018396   137Ap     2.045393   138Ap     2.061747  
      67App    2.094613   139Ap     2.102269   140Ap     2.109959  
     141Ap     2.127472   142Ap     2.165112   143Ap     2.214933  
      68App    2.291413   144Ap     2.377612   145Ap     2.424011  
     146Ap     2.500692   147Ap     2.520930   148Ap     2.559586  
      69App    2.656902   149Ap     2.676123    70App    2.714116  
     150Ap     2.766562    71App    2.807538   151Ap     2.861769  
     152Ap     2.911306   153Ap     2.946608    72App    2.991809  
     154Ap     2.993951   155Ap     3.031113   156Ap     3.053376  
      73App    3.099693   157Ap     3.102751    74App    3.113066  
     158Ap     3.144691   159Ap     3.156031   160Ap     3.171909  
      75App    3.178819    76App    3.249215    77App    3.266761  
     161Ap     3.274629    78App    3.302588   162Ap     3.322788  
     163Ap     3.355078   164Ap     3.387752    79App    3.393969  
     165Ap     3.397154    80App    3.409171    81App    3.412549  
     166Ap     3.428535    82App    3.436488   167Ap     3.448335  
      83App    3.464815   168Ap     3.472478   169Ap     3.531245  
     170Ap     3.547921    84App    3.593414   171Ap     3.598095  
      85App    3.628424    86App    3.632277   172Ap     3.632565  
      87App    3.633080   173Ap     3.641400    88App    3.642565  
     174Ap     3.659884   175Ap     3.663112   176Ap     3.678692  
     177Ap     3.696213   178Ap     3.702166    89App    3.707586  
      90App    3.738807   179Ap     3.770603    91App    3.772712  
     180Ap     3.777957   181Ap     3.808982    92App    3.859739  
     182Ap     3.869348   183Ap     3.911083    93App    3.936980  
     184Ap     3.986926    94App    4.007226   185Ap     4.040707  
      95App    4.052260   186Ap     4.055854    96App    4.129293  
     187Ap     4.143277    97App    4.153766   188Ap     4.163545  
     189Ap     4.214952    98App    4.246482   190Ap     4.248311  
      99App    4.288362   100App    4.311367   191Ap     4.324580  
     101App    4.338790   192Ap     4.338838   102App    4.347531  
     193Ap     4.353664   194Ap     4.383194   103App    4.400423  
     195Ap     4.423054   104App    4.458880   196Ap     4.466323  
     105App    4.505321   197Ap     4.538554   198Ap     4.544519  
     106App    4.566130   199Ap     4.588477   200Ap     4.616062  
     201Ap     4.646386   202Ap     4.681127   203Ap     4.694360  
     204Ap     4.723156   205Ap     4.745474   107App    4.782021  
     206Ap     4.833525   207Ap     4.923108   208Ap     4.937309  
     209Ap     4.993320   210Ap     5.027584   211Ap     5.048784  
     212Ap     5.060658   108App    5.081359   109App    5.084600  
     213Ap     5.115773   110App    5.127432   214Ap     5.143479  
     111App    5.167034   112App    5.188615   215Ap     5.230389  
     113App    5.255429   114App    5.314291   216Ap     5.355903  
     217Ap     5.381573   115App    5.385766   218Ap     5.448406  
     219Ap     5.496300   116App    5.506513   117App    5.513497  
     220Ap     5.572353   221Ap     5.615421   118App    5.631534  
     222Ap     5.670966   223Ap     5.679273   119App    5.679291  
     120App    5.726900   224Ap     5.746988   225Ap     5.790665  
     121App    5.854165   226Ap     5.893967   122App    5.905088  
     227Ap     5.935659   123App    5.959544   124App    5.980513  
     228Ap     6.001893   229Ap     6.057056   230Ap     6.113245  
     125App    6.130100   231Ap     6.152358   126App    6.199986  
     232Ap     6.222459   233Ap     6.265028   234Ap     6.280946  
     235Ap     6.435934   236Ap     6.563933   237Ap     6.721760  
     238Ap     6.847054   239Ap     6.934477   240Ap     7.086872  
     241Ap     7.165616   242Ap     7.243286   243Ap     7.275813  
     244Ap     7.435018   245Ap    24.536867   246Ap    24.847485  
     247Ap    34.126033   248Ap    34.207529   249Ap    34.657143  
     127App   35.381822   250Ap    35.392639   251Ap    35.457609  
     252Ap    43.695065   253Ap   118.850649  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.52507283221871

   => Energetics <=

    Nuclear Repulsion Energy =            299.2968220584476740
    One-Electron Energy =               -1442.5229215745860074
    Two-Electron Energy =                 602.7010266839195083
    Total Energy =                       -540.5250728322187115



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:   236.4278      Y:   -15.7159      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -244.5338      Y:    16.7809      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.1061      Y:     1.0650      Z:     0.0000     Total:     8.1757

  Dipole Moment: [D]
     X:   -20.6036      Y:     2.7070      Z:     0.0000     Total:    20.7806


*** tstop() called on g1 at Wed Mar 13 13:03:01 2019
Module time:
	user time   =     108.07 seconds =       1.80 minutes
	system time =       1.09 seconds =       0.02 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =    4479.39 seconds =      74.66 minutes
	system time =      41.94 seconds =       0.70 minutes
	total time  =       1566 seconds =      26.10 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:03:01 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5250728322187115 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4534121294739649 [Eh]
	 Opposite-Spin Energy      =      -1.1903117583956269 [Eh]
	 Correlation Energy        =      -1.6437238878695917 [Eh]
	 Total Energy              =    -542.1687967200882667 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1511373764913216 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4283741100747522 [Eh]
	 SCS Correlation Energy    =      -1.5795114865660738 [Eh]
	 SCS Total Energy          =    -542.1045843187847595 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:03:06 2019
Module time:
	user time   =      13.59 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4492.98 seconds =      74.88 minutes
	system time =      42.37 seconds =       0.71 minutes
	total time  =       1571 seconds =      26.18 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.16879672008827)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046702751070        0.000000000000        0.000000000000
        2     -542.168796720088      -76.615125451578      -76.615125451578

   => 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   -76.615125
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 13:03:07 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       
    ------------   -----------------  -----------------  -----------------  -----------------
      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            5.104259352804    -0.325911481018     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13193  B =      0.00500  C =      0.00482 [cm^-1]
  Rotational constants: A =   3955.29697  B =    149.79792  C =    144.46807 [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 2.7798339429E-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:   -30.92717054318253   -3.09272e+01   2.46526e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -164.83623272139704   -1.33909e+02   2.73886e-01 
   @DF-RHF iter   2:  -290.13807980343529   -1.25302e+02   1.57020e-01 DIIS
   @DF-RHF iter   3:  -295.19165452406895   -5.05357e+00   3.26190e-02 DIIS
   @DF-RHF iter   4:  -296.67598909876580   -1.48433e+00   7.98033e-03 DIIS
   @DF-RHF iter   5:  -296.72349540714771   -4.75063e-02   1.50069e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72641309504826   -2.91769e-03   2.15024e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72641556047381   -2.46543e-06   3.74274e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72641556048154   -7.73070e-12   1.37023e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.436864     2Ap    -5.285394     3Ap    -5.285188  
       1App   -5.285127     4Ap    -1.978925     5Ap    -1.978875  
       2App   -1.978814     3App   -1.978594     6Ap    -1.978590  
       7Ap    -0.583615     4App   -0.105166     8Ap    -0.105048  
       9Ap    -0.104293  

    Virtual:                                                              

      10Ap     0.176772    11Ap     0.223602    12Ap     0.262635  
      13Ap     0.315822     5App    0.323204    14Ap     0.332450  
      15Ap     0.386919    16Ap     0.417353    17Ap     0.440930  
       6App    0.483889    18Ap     0.495421    19Ap     0.567192  
      20Ap     0.589777     7App    0.619400    21Ap     0.630739  
      22Ap     0.674001     8App    0.699505    23Ap     0.701803  
      24Ap     0.738204    25Ap     0.784077     9App    0.789231  
      10App    0.822479    26Ap     0.835301    27Ap     0.858142  
      28Ap     0.862892    29Ap     0.866229    11App    0.889961  
      30Ap     0.890063    12App    0.890282    31Ap     0.892597  
      32Ap     0.935432    13App    0.951986    33Ap     1.014596  
      34Ap     1.042434    35Ap     1.136373    36Ap     1.171892  
      37Ap     1.206793    38Ap     1.323360    39Ap     1.378162  
      14App    1.615742    40Ap     1.676801    41Ap     1.750663  
      42Ap     1.774864    43Ap     1.824513    44Ap     1.850428  
      45Ap     1.877808    46Ap     1.964913    15App    2.039619  
      47Ap     2.040717    16App    2.114591    17App    2.144725  
      48Ap     2.150213    49Ap     2.201857    18App    2.244175  
      50Ap     2.265343    19App    2.279039    51Ap     2.304712  
      20App    2.335957    21App    2.363073    52Ap     2.365576  
      53Ap     2.414500    54Ap     2.439066    55Ap     2.464376  
      22App    2.481490    56Ap     2.531384    23App    2.548476  
      57Ap     2.678318    58Ap     2.724324    59Ap     2.744644  
      24App    2.775036    60Ap     2.796969    25App    2.935649  
      61Ap     2.937226    26App    2.944630    62Ap     3.018934  
      63Ap     3.058492    64Ap     3.131974    27App    3.217465  
      65Ap     3.221204    66Ap     3.240565    67Ap     3.305232  
      68Ap     3.346677    69Ap     3.449937    70Ap     3.523444  
      28App    3.547180    71Ap     3.593164    72Ap     3.684542  
      73Ap     3.978393    29App    3.995449    30App    4.019688  
      31App    4.089323    32App    4.134225    33App    4.152555  
      34App    4.191929    35App    4.318139    74Ap     4.332946  
      75Ap     4.362178    36App    4.433743    76Ap     4.439910  
      37App    4.466723    77Ap     4.525907    78Ap     4.693133  
      79Ap     4.840664    80Ap     4.958537    81Ap     5.069624  
      82Ap     5.118380    38App    5.265665    83Ap     5.299594  
      84Ap     5.490772    85Ap     5.925515    86Ap     6.254162  
      87Ap     6.285800    88Ap     6.375759    89Ap     6.423339  
      39App   19.426308    90Ap    19.440914    91Ap    19.513885  
      92Ap    19.547745    93Ap    19.765956    94Ap    26.767559  
      95Ap    26.896693    96Ap    26.989460    97Ap    56.677043  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72641556048154

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2838477735858760
    Two-Electron Energy =                 228.5574322131043914
    Total Energy =                       -296.7264155604814846


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            5.104259352804    -0.325911481018     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13193  B =      0.00500  C =      0.00482 [cm^-1]
  Rotational constants: A =   3955.29697  B =    149.79792  C =    144.46807 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.3580674511E-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:  -296.73091857695329   -2.96731e+02   1.20916e-03 
   @DF-RHF iter   1:  -296.74243756461919   -1.15190e-02   1.59338e-04 
   @DF-RHF iter   2:  -296.74346352025242   -1.02596e-03   4.92614e-05 DIIS
   @DF-RHF iter   3:  -296.74360189396663   -1.38374e-04   1.13392e-05 DIIS
   @DF-RHF iter   4:  -296.74360554165901   -3.64769e-06   4.20907e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74360610623341   -5.64574e-07   2.51490e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74360610623364   -2.27374e-13   2.19240e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464668     2Ap    -5.312853     1App   -5.312853  
       3Ap    -5.312851     4Ap    -2.006754     5Ap    -2.006752  
       2App   -2.006751     6Ap    -2.006748     3App   -2.006748  
       7Ap    -0.607732     4App   -0.126129     8Ap    -0.126116  
       9Ap    -0.126082  

    Virtual:                                                              

      10Ap     0.121763    11Ap     0.151925    12Ap     0.175958  
       5App    0.182656    13Ap     0.186877    14Ap     0.188048  
      15Ap     0.209089     6App    0.213889    16Ap     0.231528  
      17Ap     0.237358    18Ap     0.255164     7App    0.259618  
      19Ap     0.281322    20Ap     0.295009     8App    0.297195  
      21Ap     0.309963    22Ap     0.315903    23Ap     0.320620  
       9App    0.326634    10App    0.334894    24Ap     0.343917  
      11App    0.358521    12App    0.361982    25Ap     0.364421  
      26Ap     0.373428    27Ap     0.377095    28Ap     0.379963  
      29Ap     0.388540    30Ap     0.412167    13App    0.415899  
      31Ap     0.418536    14App    0.426106    32Ap     0.428788  
      33Ap     0.441765    15App    0.442205    34Ap     0.456878  
      16App    0.470003    35Ap     0.472110    36Ap     0.484758  
      17App    0.495741    37Ap     0.496360    38Ap     0.504123  
      18App    0.526277    39Ap     0.526574    40Ap     0.539663  
      19App    0.541873    41Ap     0.553942    42Ap     0.560450  
      43Ap     0.564685    20App    0.567155    21App    0.574015  
      44Ap     0.590126    45Ap     0.602910    46Ap     0.615280  
      22App    0.618461    47Ap     0.623267    48Ap     0.639746  
      49Ap     0.655935    50Ap     0.666220    23App    0.669363  
      51Ap     0.672359    24App    0.672615    52Ap     0.694195  
      53Ap     0.706323    25App    0.715600    54Ap     0.717423  
      55Ap     0.722846    26App    0.725932    27App    0.730732  
      56Ap     0.732172    28App    0.747574    29App    0.751912  
      57Ap     0.758752    58Ap     0.762045    30App    0.772238  
      59Ap     0.789390    60Ap     0.795337    61Ap     0.808863  
      31App    0.812463    62Ap     0.830734    63Ap     0.844489  
      64Ap     0.858433    65Ap     0.867284    66Ap     0.874700  
      67Ap     0.883287    32App    0.893694    68Ap     0.900124  
      33App    0.908430    69Ap     0.944481    34App    0.959909  
      70Ap     0.980508    71Ap     1.004403    35App    1.012049  
      72Ap     1.019189    73Ap     1.042421    74Ap     1.076529  
      75Ap     1.101724    76Ap     1.116592    77Ap     1.131147  
      36App    1.144229    78Ap     1.169401    79Ap     1.218716  
      80Ap     1.275779    81Ap     1.328456    37App    1.332544  
      82Ap     1.372919    38App    1.386940    83Ap     1.387413  
      39App    1.388734    84Ap     1.392150    40App    1.396178  
      85Ap     1.401996    41App    1.405229    86Ap     1.419274  
      42App    1.424550    87Ap     1.439081    88Ap     1.444575  
      43App    1.473847    89Ap     1.476269    44App    1.491938  
      90Ap     1.496323    91Ap     1.500419    45App    1.506091  
      92Ap     1.513470    93Ap     1.529636    46App    1.538842  
      94Ap     1.545694    95Ap     1.585284    47App    1.598461  
      96Ap     1.605659    97Ap     1.607313    48App    1.633679  
      98Ap     1.642638    99Ap     1.664542    49App    1.665170  
     100Ap     1.669888    50App    1.688942   101Ap     1.697831  
      51App    1.702146   102Ap     1.711850   103Ap     1.718394  
      52App    1.730439   104Ap     1.730769   105Ap     1.745418  
     106Ap     1.759935   107Ap     1.777525    53App    1.783279  
      54App    1.809225   108Ap     1.830946   109Ap     1.842720  
     110Ap     1.858313   111Ap     1.871559    55App    1.898228  
     112Ap     1.900610   113Ap     1.913638   114Ap     1.937156  
      56App    1.946139   115Ap     1.967744   116Ap     2.029462  
      57App    2.030521    58App    2.036079   117Ap     2.044588  
      59App    2.049535   118Ap     2.096348   119Ap     2.105303  
     120Ap     2.125818   121Ap     2.161524    60App    2.168681  
     122Ap     2.176503   123Ap     2.237481    61App    2.239562  
      62App    2.265580   124Ap     2.276915   125Ap     2.385687  
     126Ap     2.410373    63App    2.469900    64App    2.484619  
     127Ap     2.489809   128Ap     2.507195   129Ap     2.561001  
     130Ap     2.595669   131Ap     2.610350    65App    2.692397  
     132Ap     2.709355    66App    2.777989   133Ap     2.796813  
     134Ap     2.888401   135Ap     2.960675   136Ap     2.991468  
     137Ap     3.147528   138Ap     3.187958   139Ap     3.210431  
     140Ap     3.336657   141Ap     3.347353   142Ap     3.553632  
     143Ap     3.602360    67App    3.730058    68App    3.749283  
     144Ap     3.749449    69App    3.750058   145Ap     3.756943  
      70App    3.758761   146Ap     3.760860   147Ap     3.783948  
      71App    3.805093   148Ap     3.817115    72App    3.845286  
      73App    3.913808    74App    3.932426   149Ap     3.944822  
      75App    3.953947    76App    3.969626   150Ap     4.014363  
      77App    4.032792   151Ap     4.033032   152Ap     4.117906  
      78App    4.120390    79App    4.127743   153Ap     4.147731  
     154Ap     4.162975   155Ap     4.230444   156Ap     4.243358  
      80App    4.277473   157Ap     4.304321    81App    4.331621  
     158Ap     4.335495   159Ap     4.346191   160Ap     4.405786  
      82App    4.422375    83App    4.462744   161Ap     4.463088  
      84App    4.486321   162Ap     4.506330   163Ap     4.545943  
      85App    4.576951   164Ap     4.593496   165Ap     4.653264  
     166Ap     4.678475    86App    4.681605   167Ap     4.689448  
      87App    4.691447    88App    4.715128   168Ap     4.738671  
      89App    4.738870   169Ap     4.762265    90App    4.774082  
      91App    4.794466   170Ap     4.810264   171Ap     4.815422  
     172Ap     4.839545   173Ap     4.871040    92App    4.871486  
      93App    4.882228   174Ap     4.882297    94App    4.912810  
      95App    4.929954   175Ap     4.936082    96App    4.950778  
     176Ap     4.955784    97App    4.967280   177Ap     4.975069  
     178Ap     4.976828    98App    4.980356    99App    5.003772  
     179Ap     5.022653   180Ap     5.049089   181Ap     5.055621  
     182Ap     5.073591   183Ap     5.101735   100App    5.113288  
     184Ap     5.124539   101App    5.131986   185Ap     5.189291  
     186Ap     5.208500   102App    5.217979   187Ap     5.273050  
     188Ap     5.277441   189Ap     5.330794   103App    5.334244  
     190Ap     5.374025   191Ap     5.419138   192Ap     5.487388  
     193Ap     5.505913   194Ap     5.538438   104App    5.538750  
     195Ap     5.580600   196Ap     5.591603   197Ap     5.647960  
     198Ap     5.725311   199Ap     5.830360   200Ap     5.878047  
     201Ap     5.899300   202Ap     5.965679   203Ap     5.970353  
     105App    6.024902   204Ap     6.103691   106App    6.135938  
     205Ap     6.248239   206Ap     6.267341   107App    6.273837  
     108App    6.360249   109App    6.410493   207Ap     6.411198  
     110App    6.494862   208Ap     6.511546   111App    6.517588  
     112App    6.561915   209Ap     6.592412   113App    6.641404  
     210Ap     6.670383   114App    6.800328   211Ap     6.802695  
     115App    6.834975   212Ap     6.846483   213Ap     6.982468  
     214Ap     7.021406   116App    7.108485   215Ap     7.171689  
     216Ap     7.183909   117App    7.242089   118App    7.334711  
     217Ap     7.345502   119App    7.391384   120App    7.433044  
     121App    7.455369   122App    7.461244   218Ap     7.507364  
     123App    7.559307   124App    7.604970   219Ap     7.639504  
     220Ap     7.710803   125App    7.803535   221Ap     7.876199  
     126App    7.944590   222Ap     7.992440   223Ap     8.007706  
     224Ap     8.102599   225Ap     8.144956   226Ap     8.220136  
     227Ap     8.385774   228Ap     8.423951   229Ap     8.722810  
     230Ap     8.758289   231Ap     8.881627   232Ap     8.888377  
     233Ap     8.982078   234Ap     9.467172   235Ap     9.510491  
     236Ap     9.554455   237Ap     9.642296   238Ap     9.850383  
     239Ap     9.895905   240Ap    11.532982   241Ap    11.714480  
     242Ap    14.982537   243Ap    15.042154   244Ap    15.399349  
     127App   35.499570   245Ap    35.508866   246Ap    35.568750  
     247Ap    43.798083   248Ap    67.423490   249Ap    67.613906  
     250Ap    94.730163   251Ap    94.828563   252Ap    95.294358  
     253Ap   118.964931  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74360610623364

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6411403450160833
    Two-Electron Energy =                 227.8975342387824128
    Total Energy =                       -296.7436061062336421



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:   241.1413      Y:   -15.3971      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -250.7890      Y:    16.0129      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.6476      Y:     0.6158      Z:     0.0000     Total:     9.6673

  Dipole Moment: [D]
     X:   -24.5219      Y:     1.5652      Z:     0.0000     Total:    24.5718


*** tstop() called on g1 at Wed Mar 13 13:03:33 2019
Module time:
	user time   =      80.26 seconds =       1.34 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =         26 seconds =       0.43 minutes
Total time:
	user time   =    4573.65 seconds =      76.23 minutes
	system time =      42.92 seconds =       0.72 minutes
	total time  =       1598 seconds =      26.63 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:03:33 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7436061062336421 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2119304943091211 [Eh]
	 Opposite-Spin Energy      =      -0.3810059816265117 [Eh]
	 Correlation Energy        =      -0.5929364759356328 [Eh]
	 Total Energy              =    -297.3365425821692725 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706434981030404 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4572071779518140 [Eh]
	 SCS Correlation Energy    =      -0.5278506760548545 [Eh]
	 SCS Total Energy          =    -297.2714567822885101 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:03:36 2019
Module time:
	user time   =       9.61 seconds =       0.16 minutes
	system time =       0.27 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    4583.26 seconds =      76.39 minutes
	system time =      43.19 seconds =       0.72 minutes
	total time  =       1601 seconds =      26.68 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33654258216927)

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


*** tstart() called on g1
*** at Wed Mar 13 13:03:36 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)           5.104259352804    -0.325911481018     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13193  B =      0.00500  C =      0.00482 [cm^-1]
  Rotational constants: A =   3955.29697  B =    149.79792  C =    144.46807 [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 2.7798339429E-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:  -241.09126172020058   -2.41091e+02   8.26439e-02 
   @DF-RHF iter   1:  -243.22963165495301   -2.13837e+00   9.76433e-03 
   @DF-RHF iter   2:  -243.36110677493286   -1.31475e-01   4.27408e-03 DIIS
   @DF-RHF iter   3:  -243.38500812584476   -2.39014e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38727637235894   -2.26825e-03   2.53977e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38745287957914   -1.76507e-04   8.29935e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38745288142556   -1.84642e-09   4.53380e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793836     2Ap   -15.792141     3Ap   -15.791975  
       4Ap   -11.601079     5Ap   -11.447499     6Ap    -1.525453  
       7Ap    -1.389831     8Ap    -1.375721     9Ap    -1.136067  
      10Ap    -1.037862    11Ap    -0.979947    12Ap    -0.940643  
      13Ap    -0.865166    14Ap    -0.861585     1App   -0.827961  
      15Ap    -0.801274     2App   -0.746790    16Ap    -0.727884  
       3App   -0.623846     4App   -0.594401  

    Virtual:                                                              

      17Ap    -0.028272     5App    0.006776    18Ap     0.008338  
      19Ap     0.025738    20Ap     0.050634    21Ap     0.076933  
      22Ap     0.086704    23Ap     0.113721     6App    0.116606  
      24Ap     0.119371     7App    0.153684    25Ap     0.161022  
      26Ap     0.170966    27Ap     0.219180    28Ap     0.233231  
      29Ap     0.314566    30Ap     0.328753    31Ap     0.369169  
       8App    0.470440    32Ap     0.496807    33Ap     0.520549  
       9App    0.533824    34Ap     0.545046    35Ap     0.566396  
      36Ap     0.575240    37Ap     0.696990    38Ap     0.706122  
      10App    0.723512    39Ap     0.725515    40Ap     0.742782  
      41Ap     0.775987    42Ap     0.790690    11App    0.817742  
      12App    0.839294    43Ap     0.856889    44Ap     0.880616  
      45Ap     0.905205    46Ap     0.924314    13App    0.926922  
      47Ap     0.943461    14App    0.967463    48Ap     0.970299  
      15App    0.970622    49Ap     0.973637    50Ap     1.022594  
      16App    1.072066    51Ap     1.083118    52Ap     1.097239  
      53Ap     1.113140    54Ap     1.172557    55Ap     1.195977  
      17App    1.219816    18App    1.288368    56Ap     1.298220  
      19App    1.300200    20App    1.378075    21App    1.397872  
      57Ap     1.405177    58Ap     1.434581    59Ap     1.519548  
      22App    1.618360    23App    1.666605    60Ap     1.743994  
      61Ap     1.786725    24App    1.849559    62Ap     1.882590  
      25App    1.891284    63Ap     1.927821    26App    1.939911  
      64Ap     1.952083    65Ap     1.975933    66Ap     2.001026  
      67Ap     2.013039    27App    2.066019    68Ap     2.094155  
      69Ap     2.106710    70Ap     2.164352    71Ap     2.271326  
      72Ap     2.333077    73Ap     2.415667    28App    2.423649  
      74Ap     2.432373    75Ap     2.501109    76Ap     2.572904  
      29App    2.595280    77Ap     2.632664    30App    2.652818  
      31App    2.686295    32App    2.778303    78Ap     2.803394  
      33App    2.927561    34App    2.972902    79Ap     3.069378  
      35App    3.115655    80Ap     3.138254    81Ap     3.169132  
      82Ap     3.182337    83Ap     3.258748    84Ap     3.339733  
      85Ap     3.386943    86Ap     3.429851    87Ap     3.810427  
      88Ap     3.874298    36App    7.719918    89Ap     7.726197  
      90Ap     7.765910    91Ap     9.165458    37App   10.151064  
      92Ap    10.151646    38App   10.151685    93Ap    10.152552  
      94Ap    10.171396    39App   53.934387    95Ap    53.960021  
      96Ap    54.132705    97Ap   128.381397  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38745288142556

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9390444541191982
    Two-Electron Energy =                 266.1085596883663129
    Total Energy =                       -243.3874528814255314


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           5.104259352804    -0.325911481018     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13193  B =      0.00500  C =      0.00482 [cm^-1]
  Rotational constants: A =   3955.29697  B =    149.79792  C =    144.46807 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.3580674511E-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:  -243.52197107560841   -2.43522e+02   1.33712e-02 
   @DF-RHF iter   1:  -243.66290640634929   -1.40935e-01   4.22680e-04 
   @DF-RHF iter   2:  -243.66384188019549   -9.35474e-04   7.48803e-05 DIIS
   @DF-RHF iter   3:  -243.66390553522660   -6.36550e-05   2.76038e-05 DIIS
   @DF-RHF iter   4:  -243.66391500707863   -9.47185e-06   7.09459e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391602929440   -1.02222e-06   1.54881e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391602929457   -1.70530e-13   6.84261e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789516     2Ap   -15.789432     3Ap   -15.787252  
       4Ap   -11.595728     5Ap   -11.440124     6Ap    -1.535204  
       7Ap    -1.400466     8Ap    -1.387147     9Ap    -1.142972  
      10Ap    -1.041996    11Ap    -0.976962    12Ap    -0.938346  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797590     2App   -0.745550    16Ap    -0.727184  
       3App   -0.622279     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084826    18Ap    -0.058727    19Ap    -0.055331  
       5App   -0.042794    20Ap    -0.032830    21Ap    -0.027535  
      22Ap    -0.011909     6App   -0.011535    23Ap    -0.010682  
      24Ap     0.010575     7App    0.019031    25Ap     0.037526  
      26Ap     0.040183    27Ap     0.046691     8App    0.050558  
      28Ap     0.060020     9App    0.061332    10App    0.067004  
      29Ap     0.073650    30Ap     0.093466    31Ap     0.097675  
      11App    0.102622    12App    0.117424    32Ap     0.121204  
      13App    0.122607    33Ap     0.125972    34Ap     0.133418  
      35Ap     0.135957    14App    0.140468    36Ap     0.150884  
      37Ap     0.153623    15App    0.165501    38Ap     0.166375  
      39Ap     0.175981    40Ap     0.182640    16App    0.185762  
      41Ap     0.199875    17App    0.206046    42Ap     0.206891  
      43Ap     0.219605    44Ap     0.225332    18App    0.225852  
      45Ap     0.236162    46Ap     0.248497    47Ap     0.254781  
      19App    0.256151    48Ap     0.263269    49Ap     0.281701  
      20App    0.284303    50Ap     0.290334    51Ap     0.301197  
      52Ap     0.317580    21App    0.318748    53Ap     0.325308  
      22App    0.329891    54Ap     0.336642    23App    0.337275  
      55Ap     0.355952    56Ap     0.365118    57Ap     0.374143  
      58Ap     0.387041    59Ap     0.396977    24App    0.400388  
      60Ap     0.409173    25App    0.409971    61Ap     0.425383  
      62Ap     0.429551    63Ap     0.438765    26App    0.441621  
      64Ap     0.443588    65Ap     0.456747    27App    0.474898  
      66Ap     0.479113    67Ap     0.486186    68Ap     0.512473  
      69Ap     0.527943    28App    0.528009    29App    0.545070  
      30App    0.557052    70Ap     0.560378    71Ap     0.572026  
      31App    0.578347    72Ap     0.589486    32App    0.606339  
      33App    0.610868    73Ap     0.618742    74Ap     0.622946  
      34App    0.625867    75Ap     0.632212    76Ap     0.654744  
      35App    0.658273    77Ap     0.673855    78Ap     0.689279  
      79Ap     0.702580    80Ap     0.716535    81Ap     0.730172  
      36App    0.739104    82Ap     0.759634    37App    0.769380  
      83Ap     0.774165    84Ap     0.781579    38App    0.785759  
      85Ap     0.792616    86Ap     0.809174    87Ap     0.843687  
      88Ap     0.858328    89Ap     0.888994    90Ap     0.895507  
      39App    0.927410    91Ap     0.955027    40App    0.961473  
      92Ap     0.973088    93Ap     0.984951    41App    0.990706  
      94Ap     0.993474    95Ap     1.004622    96Ap     1.027212  
      97Ap     1.045555    42App    1.057374    43App    1.065991  
      98Ap     1.082266    44App    1.089019    99Ap     1.120782  
      45App    1.120887   100Ap     1.127392   101Ap     1.167973  
      46App    1.168999   102Ap     1.190887    47App    1.204641  
     103Ap     1.216846    48App    1.246403   104Ap     1.267165  
     105Ap     1.286971    49App    1.289216   106Ap     1.300856  
     107Ap     1.340217   108Ap     1.371343    50App    1.372006  
     109Ap     1.378158   110Ap     1.418353   111Ap     1.441313  
     112Ap     1.462626   113Ap     1.492050    51App    1.506006  
     114Ap     1.530432    52App    1.551357   115Ap     1.569912  
     116Ap     1.599228   117Ap     1.619439   118Ap     1.635892  
      53App    1.640481   119Ap     1.672628    54App    1.678422  
      55App    1.716159   120Ap     1.732758    56App    1.848788  
     121Ap     1.849215    57App    1.853289   122Ap     1.862076  
      58App    1.863528    59App    1.865034   123Ap     1.865174  
     124Ap     1.880551    60App    1.882377    61App    1.905955  
     125Ap     1.917890   126Ap     1.926231   127Ap     1.941183  
     128Ap     1.955434   129Ap     1.974761    62App    1.978743  
     130Ap     1.992801   131Ap     2.002270   132Ap     2.016169  
     133Ap     2.045254   134Ap     2.102799    63App    2.172785  
      64App    2.199743   135Ap     2.204208    65App    2.211122  
     136Ap     2.243005   137Ap     2.267421   138Ap     2.285734  
     139Ap     2.314762   140Ap     2.387193   141Ap     2.409868  
     142Ap     2.446609    66App    2.548014   143Ap     2.557113  
      67App    2.604361   144Ap     2.651145    68App    2.690042  
     145Ap     2.755972   146Ap     2.803033   147Ap     2.837578  
     148Ap     2.881061    69App    2.884365   149Ap     2.909705  
     150Ap     2.940273   151Ap     2.979643    70App    2.992130  
      71App    3.002756   152Ap     3.034465   153Ap     3.044532  
     154Ap     3.057174    72App    3.065351    73App    3.140732  
      74App    3.158369   155Ap     3.161542    75App    3.186132  
     156Ap     3.211303   157Ap     3.245154   158Ap     3.277684  
      76App    3.282657   159Ap     3.285565    77App    3.298138  
      78App    3.300380   160Ap     3.310805    79App    3.328172  
     161Ap     3.338226    80App    3.352037   162Ap     3.364806  
     163Ap     3.418784   164Ap     3.438254   165Ap     3.475153  
      81App    3.486973    82App    3.521733   166Ap     3.554092  
     167Ap     3.569803   168Ap     3.588597    83App    3.592991  
      84App    3.629099   169Ap     3.646038    85App    3.659150  
     170Ap     3.664466   171Ap     3.695093    86App    3.735198  
     172Ap     3.749150   173Ap     3.802631    87App    3.823004  
     174Ap     3.877125    88App    3.901561   175Ap     3.931231  
      89App    3.932279   176Ap     3.943090    90App    4.018893  
     177Ap     4.032266    91App    4.042612   178Ap     4.050800  
     179Ap     4.096046    92App    4.124479   180Ap     4.128977  
     181Ap     4.165719    93App    4.179518    94App    4.206266  
     182Ap     4.213968    95App    4.215873   183Ap     4.227864  
      96App    4.239157   184Ap     4.241449   185Ap     4.272223  
      97App    4.287897   186Ap     4.309001    98App    4.348381  
     187Ap     4.357383    99App    4.388150   188Ap     4.429049  
     189Ap     4.433684   100App    4.455245   190Ap     4.469907  
     191Ap     4.507751   192Ap     4.533158   193Ap     4.564966  
     194Ap     4.579789   195Ap     4.606787   196Ap     4.628668  
     101App    4.671667   197Ap     4.716645   198Ap     4.821581  
     199Ap     4.868442   200Ap     4.919238   201Ap     4.939735  
     202Ap     4.945910   102App    4.965417   103App    4.980954  
     203Ap     4.993730   104App    5.018557   204Ap     5.029091  
     105App    5.048325   106App    5.073640   205Ap     5.112926  
     107App    5.143780   108App    5.202028   206Ap     5.243950  
     109App    5.272042   207Ap     5.275325   208Ap     5.333983  
     209Ap     5.385765   110App    5.393088   111App    5.402802  
     210Ap     5.458087   211Ap     5.500846   112App    5.515859  
     212Ap     5.557317   213Ap     5.569722   113App    5.571337  
     114App    5.611270   214Ap     5.636173   215Ap     5.676207  
     115App    5.744156   216Ap     5.781860   116App    5.795152  
     217Ap     5.820623   117App    5.851788   118App    5.866867  
     218Ap     5.893466   219Ap     5.941546   220Ap     5.993007  
     119App    6.012876   221Ap     6.037671   120App    6.085367  
     222Ap     6.107985   223Ap     6.149283   224Ap     6.171824  
     225Ap     6.320222   226Ap     6.442262   227Ap     6.605496  
     228Ap     6.735405   229Ap     6.819081   230Ap     6.969776  
     231Ap     7.052029   232Ap     7.125959   233Ap     7.165657  
     234Ap     7.320277   121App   10.028688   235Ap    10.040550  
     122App   10.085218   123App   10.085463   236Ap    10.085466  
     237Ap    10.086621   124App   10.091313   238Ap    10.101850  
     239Ap    10.116336   240Ap    10.124316   125App   12.565144  
     241Ap    12.569853   126App   12.573953   242Ap    12.610545  
     243Ap    12.643042   244Ap    16.966144   245Ap    24.421929  
     246Ap    24.738261   247Ap    34.017492   248Ap    34.086744  
     249Ap    34.539700   127App   84.019987   250Ap    84.030878  
     251Ap    84.100873   252Ap    88.155746   253Ap   288.942486  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391602929457

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988422790124787
    Two-Electron Energy =                 266.3918943653905558
    Total Energy =                       -243.6639160292945689



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g1 at Wed Mar 13 13:04:13 2019
Module time:
	user time   =      99.14 seconds =       1.65 minutes
	system time =       0.72 seconds =       0.01 minutes
	total time  =         37 seconds =       0.62 minutes
Total time:
	user time   =    4682.40 seconds =      78.04 minutes
	system time =      43.91 seconds =       0.73 minutes
	total time  =       1638 seconds =      27.30 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:04:13 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639160292945689 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392923947492504 [Eh]
	 Opposite-Spin Energy      =      -0.8067783494994996 [Eh]
	 Correlation Energy        =      -1.0460707442487500 [Eh]
	 Total Energy              =    -244.7099867735433065 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797641315830835 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681340193993995 [Eh]
	 SCS Correlation Energy    =      -1.0478981509824830 [Eh]
	 SCS Total Energy          =    -244.7118141802770594 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:04:17 2019
Module time:
	user time   =      10.60 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4693.00 seconds =      78.22 minutes
	system time =      44.26 seconds =       0.74 minutes
	total time  =       1642 seconds =      27.37 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70998677354331)

   ==> 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 13:04:17 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            5.104259352804    -0.325911481018     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13193  B =      0.00500  C =      0.00482 [cm^-1]
  Rotational constants: A =   3955.29697  B =    149.79792  C =    144.46807 [MHz]
  Nuclear repulsion =  297.277758704066173

  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 2.7798339429E-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:  -288.37651169907463   -2.88377e+02   2.52522e-01 
   @DF-RHF iter   1:  -425.92502918871810   -1.37549e+02   2.44605e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -416.37023685974771    9.55479e+00   2.09077e-01 DIIS
   @DF-RHF iter   3:  -506.01603988694916   -8.96458e+01   1.13890e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   4:  -438.45382478920533    6.75622e+01   9.46194e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   5:  -479.03642021920973   -4.05826e+01   1.12231e-01 DIIS
   @DF-RHF iter   6:  -517.84553216409347   -3.88091e+01   7.45093e-02 DIIS
   @DF-RHF iter   7:  -521.49988235182138   -3.65435e+00   6.19601e-02 DIIS
   @DF-RHF iter   8:  -531.39676925357651   -9.89689e+00   3.95595e-02 DIIS
   @DF-RHF iter   9:  -540.11659102579404   -8.71982e+00   7.98804e-03 DIIS
   @DF-RHF iter  10:  -540.20553672835740   -8.89457e-02   4.10399e-03 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.23006782454092   -2.45311e-02   6.30829e-05 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.23007967759258   -1.18531e-05   7.24271e-08 SOSCF, nmicro = 10
   @DF-RHF iter  13:  -540.23007967761123   -1.86446e-11   4.69479e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.694083     2Ap   -15.677931     3Ap   -15.670168  
       4Ap   -11.489546     5Ap   -11.341281     6Ap    -7.557975  
       7Ap    -5.407357     8Ap    -5.405928     1App   -5.405670  
       9Ap    -2.100950    10Ap    -2.100530     2App   -2.100262  
       3App   -2.098783    11Ap    -2.098773    12Ap    -1.414328  
      13Ap    -1.275651    14Ap    -1.267984    15Ap    -1.026032  
      16Ap    -0.928375    17Ap    -0.868602    18Ap    -0.831251  
      19Ap    -0.756894    20Ap    -0.750626     4App   -0.717518  
      21Ap    -0.703312    22Ap    -0.687664     5App   -0.641548  
      23Ap    -0.618539     6App   -0.520369     7App   -0.477600  
      24Ap    -0.227268    25Ap    -0.222556     8App   -0.221726  

    Virtual:                                                              

      26Ap     0.086661     9App    0.115876    27Ap     0.120721  
      28Ap     0.157340    29Ap     0.178738    30Ap     0.182348  
      10App    0.211070    31Ap     0.218181    32Ap     0.239396  
      33Ap     0.306479    34Ap     0.328664    35Ap     0.425812  
      36Ap     0.433924    37Ap     0.476850    38Ap     0.568926  
      11App    0.577649    39Ap     0.602794    40Ap     0.631107  
      12App    0.642037    41Ap     0.656192    42Ap     0.669232  
      43Ap     0.686496    13App    0.707750    44Ap     0.710878  
      45Ap     0.740541    46Ap     0.764606    47Ap     0.768603  
      14App    0.770550    48Ap     0.772872    15App    0.772978  
      49Ap     0.797493    50Ap     0.820783    16App    0.825013  
      51Ap     0.853105    52Ap     0.854950    53Ap     0.876091  
      17App    0.920250    18App    0.949226    54Ap     0.953668  
      55Ap     0.995588    56Ap     1.005903    19App    1.044433  
      57Ap     1.050676    58Ap     1.124412    59Ap     1.215854  
      60Ap     1.231964    61Ap     1.307107    20App    1.331931  
      21App    1.390429    22App    1.410451    62Ap     1.411178  
      23App    1.488164    24App    1.512737    63Ap     1.518820  
      64Ap     1.541376    65Ap     1.630749    25App    1.721444  
      26App    1.782174    66Ap     1.848958    67Ap     1.895941  
      27App    1.955637    68Ap     1.991373    28App    1.998124  
      69Ap     2.032937    29App    2.048005    70Ap     2.061901  
      71Ap     2.087841    72Ap     2.115490    73Ap     2.117756  
      30App    2.177089    74Ap     2.207095    75Ap     2.224780  
      76Ap     2.275564    77Ap     2.384465    78Ap     2.448654  
      79Ap     2.530577    80Ap     2.531999    31App    2.535109  
      81Ap     2.608998    82Ap     2.687170    32App    2.707805  
      83Ap     2.741768    33App    2.761757    34App    2.791187  
      35App    2.891040    84Ap     2.911009    36App    3.036297  
      37App    3.084916    85Ap     3.179379    38App    3.222905  
      86Ap     3.249329    87Ap     3.281561    88Ap     3.294343  
      89Ap     3.368464    90Ap     3.450396    91Ap     3.493155  
      92Ap     3.546926    93Ap     3.926341    94Ap     3.982927  
      39App   19.306061    95Ap    19.320705    96Ap    19.418111  
      97Ap    56.555965  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.23007967761123

   => Energetics <=

    Nuclear Repulsion Energy =            297.2777587040661729
    One-Electron Energy =               -1438.4015156801624471
    Two-Electron Energy =                 600.8936772984850450
    Total Energy =                       -540.2300796776112293


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            5.104259352804    -0.325911481018     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13193  B =      0.00500  C =      0.00482 [cm^-1]
  Rotational constants: A =   3955.29697  B =    149.79792  C =    144.46807 [MHz]
  Nuclear repulsion =  297.277758704066173

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.3580674511E-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:  -540.36912378402030   -5.40369e+02   1.34256e-02 
   @DF-RHF iter   1:  -540.52070028007188   -1.51576e-01   4.49453e-04 
   @DF-RHF iter   2:  -540.52241631209631   -1.71603e-03   9.00965e-05 DIIS
   @DF-RHF iter   3:  -540.52256783613439   -1.51524e-04   3.61436e-05 DIIS
   @DF-RHF iter   4:  -540.52258862790291   -2.07918e-05   1.02394e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.52259253425939   -3.90636e-06   1.24894e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.52259253426234   -2.95586e-12   1.08856e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.688904     2Ap   -15.673383     3Ap   -15.668458  
       4Ap   -11.484122     5Ap   -11.333481     6Ap    -7.580465  
       7Ap    -5.429156     8Ap    -5.428440     1App   -5.428304  
       9Ap    -2.123137    10Ap    -2.122900     2App   -2.122745  
       3App   -2.121932    11Ap    -2.121926    12Ap    -1.424111  
      13Ap    -1.286563    14Ap    -1.279133    15Ap    -1.032822  
      16Ap    -0.932169    17Ap    -0.865953    18Ap    -0.828731  
      19Ap    -0.753729    20Ap    -0.747678    21Ap    -0.723078  
       4App   -0.715731    22Ap    -0.684104     5App   -0.639619  
      23Ap    -0.617505     6App   -0.518065     7App   -0.476418  
      24Ap    -0.245276    25Ap    -0.240314     8App   -0.239471  

    Virtual:                                                              

      26Ap     0.009830    27Ap     0.039374    28Ap     0.059212  
      29Ap     0.081765     9App    0.085507    30Ap     0.085615  
      10App    0.098373    11App    0.108406    31Ap     0.111356  
      32Ap     0.113505    33Ap     0.119047    34Ap     0.142693  
      12App    0.150830    35Ap     0.152712    36Ap     0.163433  
      13App    0.172247    37Ap     0.184886    14App    0.191721  
      38Ap     0.199909    15App    0.204032    39Ap     0.206831  
      40Ap     0.223499    41Ap     0.228767    16App    0.232730  
      42Ap     0.245923    17App    0.251332    43Ap     0.254359  
      44Ap     0.261963    45Ap     0.270021    46Ap     0.278971  
      18App    0.281504    19App    0.288950    47Ap     0.294279  
      48Ap     0.302577    49Ap     0.316058    50Ap     0.319948  
      20App    0.322319    21App    0.325627    51Ap     0.327954  
      52Ap     0.344205    53Ap     0.349045    22App    0.354069  
      54Ap     0.359445    55Ap     0.372357    56Ap     0.379852  
      23App    0.385079    57Ap     0.401100    58Ap     0.411771  
      24App    0.416008    59Ap     0.421356    25App    0.425947  
      60Ap     0.429725    26App    0.438170    61Ap     0.453014  
      62Ap     0.459213    63Ap     0.461958    27App    0.465478  
      64Ap     0.474450    65Ap     0.494322    66Ap     0.502053  
      28App    0.506707    67Ap     0.506748    29App    0.519429  
      68Ap     0.523178    69Ap     0.526758    70Ap     0.536392  
      30App    0.543193    71Ap     0.555085    72Ap     0.557660  
      73Ap     0.572654    74Ap     0.578517    31App    0.580574  
      75Ap     0.602536    76Ap     0.610465    32App    0.612790  
      33App    0.617383    34App    0.629890    77Ap     0.638073  
      78Ap     0.650958    35App    0.659115    79Ap     0.666488  
      80Ap     0.676333    36App    0.684318    81Ap     0.686249  
      82Ap     0.700428    37App    0.718907    83Ap     0.740970  
      38App    0.759890    84Ap     0.764823    85Ap     0.788665  
      86Ap     0.815915    87Ap     0.828505    39App    0.842406  
      88Ap     0.857942    89Ap     0.865578    40App    0.873151  
      90Ap     0.878234    41App    0.896240    91Ap     0.899524  
      92Ap     0.912788    93Ap     0.936980    94Ap     0.958402  
      95Ap     0.973186    96Ap     1.003055    97Ap     1.014062  
      42App    1.031183    98Ap     1.058268    43App    1.066530  
      99Ap     1.083914   100Ap     1.091972    44App    1.098987  
     101Ap     1.103524   102Ap     1.116189   103Ap     1.144630  
      45App    1.162183   104Ap     1.165606    46App    1.170715  
     105Ap     1.196291    47App    1.202627    48App    1.230477  
     106Ap     1.232558   107Ap     1.251664    49App    1.266647  
     108Ap     1.272881    50App    1.273677   109Ap     1.274184  
      51App    1.279174    52App    1.296051   110Ap     1.299471  
     111Ap     1.309696    53App    1.312362   112Ap     1.325835  
     113Ap     1.346987    54App    1.359910   114Ap     1.391773  
      55App    1.403598   115Ap     1.405147   116Ap     1.409946  
     117Ap     1.459585   118Ap     1.481050    56App    1.485508  
     119Ap     1.486250   120Ap     1.527304   121Ap     1.542715  
     122Ap     1.574790    57App    1.589440   123Ap     1.607403  
     124Ap     1.611008    58App    1.614368   125Ap     1.650440  
      59App    1.658186   126Ap     1.678052   127Ap     1.715010  
     128Ap     1.723630   129Ap     1.728838    60App    1.745535  
     130Ap     1.745731    61App    1.789990   131Ap     1.791486  
      62App    1.826542   132Ap     1.841237    63App    1.918528  
     133Ap     1.924828    64App    1.928183   134Ap     1.954891  
      65App    1.959433   135Ap     1.983688    66App    2.004090  
     136Ap     2.016096   137Ap     2.040450   138Ap     2.058505  
      67App    2.092052   139Ap     2.099365   140Ap     2.106706  
     141Ap     2.124541   142Ap     2.160889   143Ap     2.212055  
      68App    2.288550   144Ap     2.374028   145Ap     2.420106  
     146Ap     2.498105   147Ap     2.518312   148Ap     2.555871  
      69App    2.654515   149Ap     2.671921    70App    2.711450  
     150Ap     2.763740    71App    2.804694   151Ap     2.858554  
     152Ap     2.909021   153Ap     2.943216    72App    2.989536  
     154Ap     2.991304   155Ap     3.027063   156Ap     3.049361  
      73App    3.097513   157Ap     3.099481    74App    3.110674  
     158Ap     3.142010   159Ap     3.153057   160Ap     3.168966  
      75App    3.176290    76App    3.246680    77App    3.264510  
     161Ap     3.272144    78App    3.299992   162Ap     3.319538  
     163Ap     3.352093   164Ap     3.385217    79App    3.391720  
     165Ap     3.394690    80App    3.406703    81App    3.409738  
     166Ap     3.425451    82App    3.433931   167Ap     3.444393  
      83App    3.462348   168Ap     3.469785   169Ap     3.528796  
     170Ap     3.545779    84App    3.591301   171Ap     3.594371  
      85App    3.626655    86App    3.634433   172Ap     3.634790  
      87App    3.634863   173Ap     3.642087    88App    3.642643  
     174Ap     3.658173   175Ap     3.660687   176Ap     3.679911  
     177Ap     3.691823   178Ap     3.700781    89App    3.704770  
      90App    3.736500   179Ap     3.767905    91App    3.769923  
     180Ap     3.775067   181Ap     3.806067    92App    3.856764  
     182Ap     3.866601   183Ap     3.908841    93App    3.934363  
     184Ap     3.984574    94App    4.005074   185Ap     4.038155  
      95App    4.049664   186Ap     4.053363    96App    4.126933  
     187Ap     4.140877    97App    4.151435   188Ap     4.160997  
     189Ap     4.212095    98App    4.243665   190Ap     4.244370  
      99App    4.286147   100App    4.309261   191Ap     4.321713  
     101App    4.335935   192Ap     4.335996   102App    4.345196  
     193Ap     4.350371   194Ap     4.380734   103App    4.398100  
     195Ap     4.420410   104App    4.456348   196Ap     4.463975  
     105App    4.502282   197Ap     4.536203   198Ap     4.541932  
     106App    4.563572   199Ap     4.585281   200Ap     4.613461  
     201Ap     4.643751   202Ap     4.677999   203Ap     4.691635  
     204Ap     4.720343   205Ap     4.742890   107App    4.779647  
     206Ap     4.830080   207Ap     4.914345   208Ap     4.931351  
     209Ap     4.987651   210Ap     5.024738   211Ap     5.046551  
     212Ap     5.058238   108App    5.078713   109App    5.082492  
     213Ap     5.111804   110App    5.124915   214Ap     5.140610  
     111App    5.163438   112App    5.186118   215Ap     5.227453  
     113App    5.252705   114App    5.311849   216Ap     5.353380  
     217Ap     5.378944   115App    5.383120   218Ap     5.445742  
     219Ap     5.493847   116App    5.504125   117App    5.510693  
     220Ap     5.569735   221Ap     5.612447   118App    5.628999  
     222Ap     5.668245   223Ap     5.676354   119App    5.677058  
     120App    5.724138   224Ap     5.744544   225Ap     5.788091  
     121App    5.851905   226Ap     5.890694   122App    5.902796  
     227Ap     5.932744   123App    5.957259   124App    5.977962  
     228Ap     5.999251   229Ap     6.054576   230Ap     6.110144  
     125App    6.127530   231Ap     6.149053   126App    6.197362  
     232Ap     6.219425   233Ap     6.262351   234Ap     6.278518  
     235Ap     6.433063   236Ap     6.561017   237Ap     6.718925  
     238Ap     6.844398   239Ap     6.931851   240Ap     7.084235  
     241Ap     7.163013   242Ap     7.239927   243Ap     7.273159  
     244Ap     7.432365   245Ap    24.533266   246Ap    24.845122  
     247Ap    34.123186   248Ap    34.203462   249Ap    34.651907  
     127App   35.384008   250Ap    35.393218   251Ap    35.453060  
     252Ap    43.682367   253Ap   118.849088  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.52259253426234

   => Energetics <=

    Nuclear Repulsion Energy =            297.2777587040661729
    One-Electron Energy =               -1438.4450601836688293
    Two-Electron Energy =                 600.6447089453403123
    Total Energy =                       -540.5225925342623441



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:   241.1413      Y:   -15.3971      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -249.4745      Y:    16.4565      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.3332      Y:     1.0594      Z:     0.0000     Total:     8.4002

  Dipole Moment: [D]
     X:   -21.1808      Y:     2.6927      Z:     0.0000     Total:    21.3512


*** tstop() called on g1 at Wed Mar 13 13:04:51 2019
Module time:
	user time   =     110.19 seconds =       1.84 minutes
	system time =       1.03 seconds =       0.02 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    4803.20 seconds =      80.05 minutes
	system time =      45.29 seconds =       0.75 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: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5225925342623441 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4531368882117386 [Eh]
	 Opposite-Spin Energy      =      -1.1899475941566009 [Eh]
	 Correlation Energy        =      -1.6430844823683395 [Eh]
	 Total Energy              =    -542.1656770166306387 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1510456294039129 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4279371129879210 [Eh]
	 SCS Correlation Energy    =      -1.5789827423918339 [Eh]
	 SCS Total Energy          =    -542.1015752766542164 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:04:56 2019
Module time:
	user time   =      13.63 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4816.83 seconds =      80.28 minutes
	system time =      45.72 seconds =       0.76 minutes
	total time  =       1681 seconds =      28.02 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.16567701663064)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046529355713        0.000000000000        0.000000000000
        2     -542.165677016631      -74.766289128879      -74.766289128879

   => 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   -74.766289
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            5.204031392592    -0.319163142224     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13190  B =      0.00481  C =      0.00465 [cm^-1]
  Rotational constants: A =   3954.26322  B =    144.24270  C =    139.29302 [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 2.7798345156E-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:   -30.97041431224778   -3.09704e+01   2.46750e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -164.25042006694801   -1.33280e+02   2.73472e-01 
   @DF-RHF iter   2:  -290.14266602331890   -1.25892e+02   1.54941e-01 DIIS
   @DF-RHF iter   3:  -295.18479012091103   -5.04212e+00   3.27201e-02 DIIS
   @DF-RHF iter   4:  -296.67586999293110   -1.49108e+00   8.05296e-03 DIIS
   @DF-RHF iter   5:  -296.72340211875843   -4.75321e-02   1.51270e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72634361772731   -2.94150e-03   2.20489e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72634604289772   -2.42517e-06   3.66948e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72634604290488   -7.16227e-12   1.23724e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.436677     2Ap    -5.285207     3Ap    -5.284997  
       1App   -5.284943     4Ap    -1.978736     5Ap    -1.978682  
       2App   -1.978628     3App   -1.978405     6Ap    -1.978401  
       7Ap    -0.583455     4App   -0.105006     8Ap    -0.104905  
       9Ap    -0.104179  

    Virtual:                                                              

      10Ap     0.175245    11Ap     0.222161    12Ap     0.260534  
      13Ap     0.313886     5App    0.321851    14Ap     0.330279  
      15Ap     0.384346    16Ap     0.415873    17Ap     0.437995  
       6App    0.482036    18Ap     0.493063    19Ap     0.565522  
      20Ap     0.586774     7App    0.617428    21Ap     0.628931  
      22Ap     0.672158     8App    0.697883    23Ap     0.699503  
      24Ap     0.735550    25Ap     0.782903     9App    0.787240  
      10App    0.822615    26Ap     0.834182    27Ap     0.854095  
      28Ap     0.860811    29Ap     0.866942    11App    0.890134  
      30Ap     0.890198    12App    0.890432    31Ap     0.892025  
      32Ap     0.928148    13App    0.949620    33Ap     1.011697  
      34Ap     1.036083    35Ap     1.125326    36Ap     1.169825  
      37Ap     1.203303    38Ap     1.321236    39Ap     1.375954  
      14App    1.614154    40Ap     1.675036    41Ap     1.748918  
      42Ap     1.772519    43Ap     1.822676    44Ap     1.847607  
      45Ap     1.874036    46Ap     1.961697    15App    2.037745  
      47Ap     2.038360    16App    2.113444    17App    2.142665  
      48Ap     2.148226    49Ap     2.198578    18App    2.242417  
      50Ap     2.263596    19App    2.277348    51Ap     2.302050  
      20App    2.332386    21App    2.361387    52Ap     2.363111  
      53Ap     2.412920    54Ap     2.437139    55Ap     2.460178  
      22App    2.479588    56Ap     2.528525    23App    2.546337  
      57Ap     2.675999    58Ap     2.722186    59Ap     2.742327  
      24App    2.773038    60Ap     2.795080    25App    2.933613  
      61Ap     2.934401    26App    2.942462    62Ap     3.016679  
      63Ap     3.055513    64Ap     3.129540    27App    3.215235  
      65Ap     3.218284    66Ap     3.238416    67Ap     3.303200  
      68Ap     3.343466    69Ap     3.447106    70Ap     3.521318  
      28App    3.545147    71Ap     3.591006    72Ap     3.680754  
      73Ap     3.976073    29App    3.993843    30App    4.017753  
      31App    4.086991    32App    4.131956    33App    4.151020  
      34App    4.189844    35App    4.315430    74Ap     4.330878  
      75Ap     4.359196    36App    4.431675    76Ap     4.437828  
      37App    4.464360    77Ap     4.523554    78Ap     4.690566  
      79Ap     4.838591    80Ap     4.956004    81Ap     5.067699  
      82Ap     5.115990    38App    5.263902    83Ap     5.297614  
      84Ap     5.488696    85Ap     5.922567    86Ap     6.252677  
      87Ap     6.283529    88Ap     6.373984    89Ap     6.420737  
      39App   19.426433    90Ap    19.438551    91Ap    19.510097  
      92Ap    19.538790    93Ap    19.763769    94Ap    26.764486  
      95Ap    26.894636    96Ap    26.987534    97Ap    56.670992  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72634604290488

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2882495604875430
    Two-Electron Energy =                 228.5619035175826639
    Total Energy =                       -296.7263460429048791


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            5.204031392592    -0.319163142224     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13190  B =      0.00481  C =      0.00465 [cm^-1]
  Rotational constants: A =   3954.26322  B =    144.24270  C =    139.29302 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.3827286931E-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:  -296.73085018058475   -2.96731e+02   1.21463e-03 
   @DF-RHF iter   1:  -296.74244285988851   -1.15927e-02   1.59776e-04 
   @DF-RHF iter   2:  -296.74347146731003   -1.02861e-03   4.92369e-05 DIIS
   @DF-RHF iter   3:  -296.74360979133024   -1.38324e-04   1.09055e-05 DIIS
   @DF-RHF iter   4:  -296.74361330262786   -3.51130e-06   4.10188e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74361382698726   -5.24359e-07   2.33521e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74361382698777   -5.11591e-13   2.07391e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464690     2Ap    -5.312875     1App   -5.312874  
       3Ap    -5.312873     4Ap    -2.006775     5Ap    -2.006773  
       2App   -2.006773     6Ap    -2.006770     3App   -2.006770  
       7Ap    -0.607748     4App   -0.126143     8Ap    -0.126132  
       9Ap    -0.126098  

    Virtual:                                                              

      10Ap     0.120695    11Ap     0.150927    12Ap     0.174841  
       5App    0.182680    13Ap     0.187348    14Ap     0.188181  
      15Ap     0.207897     6App    0.212641    16Ap     0.230356  
      17Ap     0.235589    18Ap     0.253901     7App    0.258550  
      19Ap     0.280042    20Ap     0.293475     8App    0.295617  
      21Ap     0.308304    22Ap     0.314756    23Ap     0.319160  
       9App    0.325888    10App    0.333932    24Ap     0.342914  
      11App    0.357004    12App    0.360258    25Ap     0.362964  
      26Ap     0.371612    27Ap     0.375373    28Ap     0.377594  
      29Ap     0.387034    30Ap     0.411280    13App    0.414439  
      31Ap     0.416743    14App    0.424533    32Ap     0.427552  
      15App    0.440052    33Ap     0.440167    34Ap     0.455294  
      16App    0.467467    35Ap     0.470363    36Ap     0.483151  
      17App    0.494224    37Ap     0.494881    38Ap     0.502102  
      39Ap     0.522895    18App    0.524723    40Ap     0.537440  
      19App    0.540149    41Ap     0.551053    42Ap     0.558756  
      43Ap     0.563425    20App    0.564947    21App    0.572344  
      44Ap     0.588192    45Ap     0.602221    46Ap     0.613028  
      22App    0.617723    47Ap     0.622203    48Ap     0.638704  
      49Ap     0.654349    50Ap     0.664568    23App    0.666801  
      51Ap     0.669723    24App    0.670946    52Ap     0.692126  
      53Ap     0.702810    54Ap     0.714200    25App    0.714524  
      55Ap     0.721460    26App    0.725090    27App    0.729062  
      56Ap     0.729746    28App    0.746284    29App    0.749184  
      57Ap     0.755114    58Ap     0.759586    30App    0.770135  
      59Ap     0.787732    60Ap     0.793155    61Ap     0.805927  
      31App    0.809734    62Ap     0.828679    63Ap     0.842637  
      64Ap     0.856884    65Ap     0.862026    66Ap     0.870692  
      67Ap     0.880566    32App    0.890892    68Ap     0.897372  
      33App    0.906771    69Ap     0.941809    34App    0.955178  
      70Ap     0.977924    71Ap     0.998794    35App    1.009690  
      72Ap     1.015019    73Ap     1.040664    74Ap     1.071847  
      75Ap     1.096743    76Ap     1.113049    77Ap     1.128571  
      36App    1.142444    78Ap     1.159829    79Ap     1.216014  
      80Ap     1.274540    81Ap     1.324349    37App    1.331019  
      82Ap     1.371730    38App    1.386930    83Ap     1.387289  
      39App    1.388295    84Ap     1.389036    40App    1.394053  
      85Ap     1.399370    41App    1.402588    86Ap     1.415737  
      42App    1.422348    87Ap     1.433346    88Ap     1.441257  
      43App    1.471982    89Ap     1.473968    44App    1.490298  
      90Ap     1.493881    91Ap     1.496956    45App    1.504571  
      92Ap     1.508783    93Ap     1.525522    46App    1.537076  
      94Ap     1.542756    95Ap     1.583366    47App    1.596182  
      96Ap     1.603742    97Ap     1.604524    48App    1.631371  
      98Ap     1.640533    99Ap     1.662092    49App    1.663353  
     100Ap     1.667911    50App    1.686789   101Ap     1.695629  
      51App    1.701751   102Ap     1.710104   103Ap     1.715366  
     104Ap     1.727362    52App    1.727778   105Ap     1.741271  
     106Ap     1.756297   107Ap     1.774554    53App    1.779520  
      54App    1.807215   108Ap     1.826182   109Ap     1.837820  
     110Ap     1.852851   111Ap     1.870433    55App    1.896406  
     112Ap     1.898006   113Ap     1.911064   114Ap     1.934162  
      56App    1.943857   115Ap     1.962548   116Ap     2.027846  
      57App    2.030166    58App    2.034973   117Ap     2.042315  
      59App    2.046544   118Ap     2.090540   119Ap     2.098688  
     120Ap     2.130193   121Ap     2.159151    60App    2.166840  
     122Ap     2.175872   123Ap     2.234823    61App    2.236901  
      62App    2.263755   124Ap     2.271309   125Ap     2.383397  
     126Ap     2.408076    63App    2.467995    64App    2.482425  
     127Ap     2.486342   128Ap     2.505333   129Ap     2.559079  
     130Ap     2.593486   131Ap     2.607237    65App    2.690344  
     132Ap     2.707005    66App    2.775791   133Ap     2.795017  
     134Ap     2.885925   135Ap     2.958192   136Ap     2.988701  
     137Ap     3.145127   138Ap     3.185956   139Ap     3.208137  
     140Ap     3.334055   141Ap     3.344620   142Ap     3.551220  
     143Ap     3.599779    67App    3.728354    68App    3.749251  
     144Ap     3.749372    69App    3.749844   145Ap     3.753883  
     146Ap     3.756750    70App    3.756875   147Ap     3.778564  
      71App    3.803248   148Ap     3.817650    72App    3.843550  
      73App    3.912191    74App    3.930840   149Ap     3.943087  
      75App    3.952256    76App    3.967732   150Ap     4.011881  
      77App    4.030183   151Ap     4.031438   152Ap     4.115741  
      78App    4.118446    79App    4.126030   153Ap     4.145719  
     154Ap     4.161088   155Ap     4.227619   156Ap     4.241055  
      80App    4.275568   157Ap     4.302178    81App    4.329889  
     158Ap     4.332662   159Ap     4.343786   160Ap     4.403779  
      82App    4.419986    83App    4.460484   161Ap     4.461272  
      84App    4.484387   162Ap     4.504408   163Ap     4.544024  
      85App    4.574709   164Ap     4.590514   165Ap     4.650409  
     166Ap     4.675368    86App    4.679579   167Ap     4.687440  
      87App    4.689516    88App    4.713053   168Ap     4.736201  
      89App    4.737468   169Ap     4.760208    90App    4.772261  
      91App    4.792352   170Ap     4.808137   171Ap     4.813661  
     172Ap     4.837531   173Ap     4.869249    92App    4.870070  
     174Ap     4.880271    93App    4.880587    94App    4.911021  
      95App    4.927999   175Ap     4.934000    96App    4.948693  
     176Ap     4.951934    97App    4.965448   177Ap     4.970299  
     178Ap     4.974995    98App    4.977434    99App    5.002147  
     179Ap     5.020604   180Ap     5.038779   181Ap     5.051109  
     182Ap     5.071760   183Ap     5.099494   100App    5.111430  
     184Ap     5.121783   101App    5.130283   185Ap     5.186845  
     186Ap     5.206199   102App    5.215765   187Ap     5.270954  
     188Ap     5.275485   189Ap     5.328769   103App    5.331539  
     190Ap     5.371142   191Ap     5.415931   192Ap     5.484326  
     193Ap     5.503515   194Ap     5.536014   104App    5.536768  
     195Ap     5.578600   196Ap     5.589884   197Ap     5.645928  
     198Ap     5.722995   199Ap     5.828311   200Ap     5.875785  
     201Ap     5.897346   202Ap     5.963106   203Ap     5.968442  
     105App    6.022977   204Ap     6.101179   106App    6.133995  
     205Ap     6.246315   206Ap     6.264461   107App    6.272115  
     108App    6.358287   207Ap     6.408270   109App    6.408722  
     110App    6.492698   208Ap     6.509647   111App    6.515872  
     112App    6.559435   209Ap     6.590332   113App    6.639237  
     210Ap     6.668182   114App    6.798014   211Ap     6.800536  
     115App    6.833122   212Ap     6.844470   213Ap     6.980463  
     214Ap     7.018934   116App    7.106377   215Ap     7.169384  
     216Ap     7.181682   117App    7.240319   118App    7.332851  
     217Ap     7.343637   119App    7.388913   120App    7.430712  
     121App    7.453521   122App    7.459127   218Ap     7.505108  
     123App    7.557310   124App    7.603104   219Ap     7.636633  
     220Ap     7.709062   125App    7.800997   221Ap     7.874306  
     126App    7.942928   222Ap     7.989563   223Ap     8.005224  
     224Ap     8.100400   225Ap     8.142935   226Ap     8.217473  
     227Ap     8.383460   228Ap     8.421470   229Ap     8.720825  
     230Ap     8.756748   231Ap     8.878800   232Ap     8.886857  
     233Ap     8.979431   234Ap     9.465763   235Ap     9.508501  
     236Ap     9.552288   237Ap     9.639560   238Ap     9.848299  
     239Ap     9.891746   240Ap    11.531076   241Ap    11.712383  
     242Ap    14.980610   243Ap    15.039200   244Ap    15.395925  
     127App   35.499412   245Ap    35.507428   246Ap    35.563124  
     247Ap    43.785078   248Ap    67.420378   249Ap    67.611927  
     250Ap    94.727976   251Ap    94.824916   252Ap    95.289205  
     253Ap   118.961556  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74361382698777

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6406419208439047
    Two-Electron Energy =                 227.8970280938561359
    Total Energy =                       -296.7436138269877688



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:   245.8549      Y:   -15.0783      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -255.6911      Y:    15.6813      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.8363      Y:     0.6030      Z:     0.0000     Total:     9.8548

  Dipole Moment: [D]
     X:   -25.0014      Y:     1.5327      Z:     0.0000     Total:    25.0483


*** tstop() called on g1 at Wed Mar 13 13:05:28 2019
Module time:
	user time   =      88.10 seconds =       1.47 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    4905.33 seconds =      81.76 minutes
	system time =      46.25 seconds =       0.77 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: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7436138269877688 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2118905262108025 [Eh]
	 Opposite-Spin Energy      =      -0.3808893057322746 [Eh]
	 Correlation Energy        =      -0.5927798319430772 [Eh]
	 Total Energy              =    -297.3363936589308310 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706301754036008 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4570671668787296 [Eh]
	 SCS Correlation Energy    =      -0.5276973422823303 [Eh]
	 SCS Total Energy          =    -297.2713111692701204 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:05:32 2019
Module time:
	user time   =       9.74 seconds =       0.16 minutes
	system time =       0.28 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4915.07 seconds =      81.92 minutes
	system time =      46.53 seconds =       0.78 minutes
	total time  =       1717 seconds =      28.62 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33639365893083)

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


*** tstart() called on g1
*** at Wed Mar 13 13:05:32 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)           5.204031392592    -0.319163142224     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13190  B =      0.00481  C =      0.00465 [cm^-1]
  Rotational constants: A =   3954.26322  B =    144.24270  C =    139.29302 [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 2.7798345156E-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:  -241.09126582531738   -2.41091e+02   8.26433e-02 
   @DF-RHF iter   1:  -243.22962365134651   -2.13836e+00   1.03473e-02 
   @DF-RHF iter   2:  -243.36109834596269   -1.31475e-01   4.27403e-03 DIIS
   @DF-RHF iter   3:  -243.38499909900690   -2.39008e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38726731580817   -2.26822e-03   2.55727e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38744381677304   -1.76501e-04   8.29920e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38744381861898   -1.84593e-09   4.53414e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793837     2Ap   -15.792136     3Ap   -15.791975  
       4Ap   -11.601079     5Ap   -11.447498     6Ap    -1.525455  
       7Ap    -1.389832     8Ap    -1.375722     9Ap    -1.136069  
      10Ap    -1.037862    11Ap    -0.979946    12Ap    -0.940643  
      13Ap    -0.865167    14Ap    -0.861585     1App   -0.827963  
      15Ap    -0.801276     2App   -0.746791    16Ap    -0.727885  
       3App   -0.623847     4App   -0.594404  

    Virtual:                                                              

      17Ap    -0.027311     5App    0.006778    18Ap     0.008740  
      19Ap     0.025888    20Ap     0.051160    21Ap     0.077075  
      22Ap     0.085742    23Ap     0.114003     6App    0.116607  
      24Ap     0.119303     7App    0.155604    25Ap     0.160877  
      26Ap     0.169986    27Ap     0.217622    28Ap     0.229738  
      29Ap     0.314432    30Ap     0.328247    31Ap     0.369056  
       8App    0.470436    32Ap     0.496781    33Ap     0.520402  
       9App    0.533823    34Ap     0.545067    35Ap     0.566174  
      36Ap     0.575139    37Ap     0.696977    38Ap     0.705452  
      10App    0.723511    39Ap     0.725439    40Ap     0.742810  
      41Ap     0.775896    42Ap     0.788930    11App    0.817742  
      12App    0.839295    43Ap     0.856912    44Ap     0.881365  
      45Ap     0.905134    46Ap     0.926167    13App    0.926974  
      47Ap     0.943897    14App    0.969728    48Ap     0.972293  
      15App    0.972707    49Ap     0.974277    50Ap     1.015307  
      16App    1.074077    51Ap     1.083125    52Ap     1.097302  
      53Ap     1.112678    54Ap     1.163486    55Ap     1.195571  
      17App    1.219761    18App    1.288366    56Ap     1.297925  
      19App    1.300199    20App    1.378073    21App    1.397851  
      57Ap     1.405005    58Ap     1.434428    59Ap     1.518974  
      22App    1.618360    23App    1.666600    60Ap     1.743931  
      61Ap     1.786430    24App    1.849558    62Ap     1.882510  
      25App    1.891283    63Ap     1.927683    26App    1.939910  
      64Ap     1.952038    65Ap     1.975915    66Ap     2.001020  
      67Ap     2.013016    27App    2.066016    68Ap     2.093918  
      69Ap     2.106583    70Ap     2.164349    71Ap     2.271125  
      72Ap     2.332885    73Ap     2.415489    28App    2.423644  
      74Ap     2.432180    75Ap     2.500973    76Ap     2.571523  
      29App    2.595272    77Ap     2.632158    30App    2.652813  
      31App    2.686294    32App    2.778297    78Ap     2.803121  
      33App    2.927560    34App    2.972898    79Ap     3.069137  
      35App    3.115653    80Ap     3.138244    81Ap     3.168435  
      82Ap     3.182319    83Ap     3.258531    84Ap     3.339460  
      85Ap     3.386763    86Ap     3.428373    87Ap     3.810194  
      88Ap     3.874029    36App    7.722095    89Ap     7.727287  
      90Ap     7.764017    91Ap     9.163012    37App   10.153317  
      92Ap    10.153851    38App   10.153900    93Ap    10.154367  
      94Ap    10.168295    39App   53.936517    95Ap    53.957638  
      96Ap    54.115656    97Ap   128.373799  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38744381861898

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9390069412067987
    Two-Electron Energy =                 266.1085312382604684
    Total Energy =                       -243.3874438186189764


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           5.204031392592    -0.319163142224     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13190  B =      0.00481  C =      0.00465 [cm^-1]
  Rotational constants: A =   3954.26322  B =    144.24270  C =    139.29302 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.3827286931E-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:  -243.52199040668961   -2.43522e+02   1.33695e-02 
   @DF-RHF iter   1:  -243.66290517516214   -1.40915e-01   4.22662e-04 
   @DF-RHF iter   2:  -243.66384086881445   -9.35694e-04   7.48843e-05 DIIS
   @DF-RHF iter   3:  -243.66390454639571   -6.36776e-05   2.76058e-05 DIIS
   @DF-RHF iter   4:  -243.66391402104099   -9.47465e-06   7.09598e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391504377583   -1.02273e-06   1.54963e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391504377606   -2.27374e-13   8.43662e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789516     2Ap   -15.789431     3Ap   -15.787252  
       4Ap   -11.595727     5Ap   -11.440123     6Ap    -1.535204  
       7Ap    -1.400466     8Ap    -1.387147     9Ap    -1.142972  
      10Ap    -1.041996    11Ap    -0.976962    12Ap    -0.938346  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797590     2App   -0.745550    16Ap    -0.727184  
       3App   -0.622279     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084875    18Ap    -0.058766    19Ap    -0.055128  
       5App   -0.042015    20Ap    -0.032710    21Ap    -0.027111  
      22Ap    -0.011942     6App   -0.011612    23Ap    -0.010762  
      24Ap     0.010017     7App    0.018918    25Ap     0.036980  
      26Ap     0.039235    27Ap     0.046585     8App    0.050269  
      28Ap     0.059975     9App    0.061248    10App    0.067669  
      29Ap     0.073695    30Ap     0.093564    31Ap     0.097500  
      11App    0.102762    12App    0.117675    32Ap     0.120880  
      13App    0.122399    33Ap     0.125571    34Ap     0.134064  
      35Ap     0.136695    14App    0.139971    36Ap     0.150074  
      37Ap     0.153293    15App    0.164034    38Ap     0.166002  
      39Ap     0.175444    40Ap     0.180855    16App    0.185717  
      41Ap     0.197287    17App    0.204321    42Ap     0.206200  
      43Ap     0.218159    44Ap     0.225111    18App    0.225544  
      45Ap     0.236231    46Ap     0.247623    47Ap     0.254122  
      19App    0.256028    48Ap     0.262257    49Ap     0.281021  
      20App    0.283807    50Ap     0.289883    51Ap     0.301200  
      52Ap     0.317264    21App    0.317994    53Ap     0.324826  
      22App    0.329829    54Ap     0.336212    23App    0.337137  
      55Ap     0.355049    56Ap     0.364892    57Ap     0.373468  
      58Ap     0.385755    59Ap     0.396328    24App    0.398834  
      60Ap     0.408157    25App    0.409437    61Ap     0.425278  
      62Ap     0.428668    63Ap     0.435787    26App    0.441463  
      64Ap     0.442164    65Ap     0.456410    27App    0.474299  
      66Ap     0.478841    67Ap     0.480395    68Ap     0.512512  
      28App    0.527002    69Ap     0.527095    29App    0.543960  
      30App    0.557103    70Ap     0.560608    71Ap     0.572341  
      31App    0.580237    72Ap     0.590405    32App    0.606838  
      33App    0.612097    73Ap     0.618038    74Ap     0.621570  
      34App    0.625716    75Ap     0.632829    76Ap     0.652475  
      35App    0.656973    77Ap     0.672801    78Ap     0.687051  
      79Ap     0.699516    80Ap     0.714270    81Ap     0.728088  
      36App    0.738997    82Ap     0.759504    37App    0.768120  
      83Ap     0.772497    84Ap     0.777883    38App    0.785633  
      85Ap     0.792350    86Ap     0.809015    87Ap     0.841930  
      88Ap     0.858214    89Ap     0.888204    90Ap     0.894866  
      39App    0.927350    91Ap     0.954222    40App    0.961448  
      92Ap     0.972224    93Ap     0.979305    41App    0.989845  
      94Ap     0.992174    95Ap     1.003387    96Ap     1.026077  
      97Ap     1.044488    42App    1.057163    43App    1.065913  
      98Ap     1.081564    44App    1.088999    99Ap     1.117389  
      45App    1.120030   100Ap     1.126194   101Ap     1.165469  
      46App    1.168472   102Ap     1.187199    47App    1.204603  
     103Ap     1.215136    48App    1.245720   104Ap     1.261027  
     105Ap     1.286756    49App    1.288665   106Ap     1.300495  
     107Ap     1.338783   108Ap     1.370930    50App    1.371400  
     109Ap     1.377905   110Ap     1.416745   111Ap     1.440485  
     112Ap     1.462405   113Ap     1.491628    51App    1.505859  
     114Ap     1.529441    52App    1.551117   115Ap     1.569768  
     116Ap     1.599551   117Ap     1.619431   118Ap     1.635602  
      53App    1.640394   119Ap     1.672156    54App    1.678329  
      55App    1.715828   120Ap     1.732505   121Ap     1.848450  
      56App    1.848697    57App    1.855283   122Ap     1.862978  
      58App    1.865543    59App    1.866408   123Ap     1.866527  
     124Ap     1.878599    60App    1.881531    61App    1.903460  
     125Ap     1.914942   126Ap     1.921565   127Ap     1.939964  
     128Ap     1.953892   129Ap     1.972801    62App    1.978708  
     130Ap     1.992217   131Ap     2.000661   132Ap     2.014405  
     133Ap     2.045741   134Ap     2.102737    63App    2.173317  
      64App    2.201772   135Ap     2.205322    65App    2.211017  
     136Ap     2.238953   137Ap     2.264070   138Ap     2.287019  
     139Ap     2.313119   140Ap     2.387101   141Ap     2.409473  
     142Ap     2.444977    66App    2.547797   143Ap     2.555263  
      67App    2.603977   144Ap     2.651096    68App    2.689871  
     145Ap     2.754418   146Ap     2.802980   147Ap     2.836505  
     148Ap     2.880623    69App    2.884274   149Ap     2.908768  
     150Ap     2.938369   151Ap     2.979944    70App    2.992099  
      71App    3.002646   152Ap     3.034103   153Ap     3.043955  
     154Ap     3.056853    72App    3.065220    73App    3.140422  
      74App    3.158311   155Ap     3.161607    75App    3.186119  
     156Ap     3.210451   157Ap     3.244504   158Ap     3.277427  
      76App    3.282533   159Ap     3.285433    77App    3.297924  
      78App    3.300092   160Ap     3.309964    79App    3.327867  
     161Ap     3.336777    80App    3.351905   162Ap     3.364358  
     163Ap     3.418695   164Ap     3.438099   165Ap     3.474363  
      81App    3.486940    82App    3.521710   166Ap     3.553992  
     167Ap     3.569165   168Ap     3.588407    83App    3.592652  
      84App    3.629077   169Ap     3.645470    85App    3.658910  
     170Ap     3.664161   171Ap     3.694629    86App    3.735196  
     172Ap     3.749053   173Ap     3.802500    87App    3.822921  
     174Ap     3.877046    88App    3.901531   175Ap     3.930955  
      89App    3.932261   176Ap     3.942973    90App    4.018808  
     177Ap     4.032120    91App    4.042596   178Ap     4.050665  
     179Ap     4.095430    92App    4.124451   180Ap     4.126088  
     181Ap     4.159953    93App    4.179488    94App    4.206264  
     182Ap     4.212571    95App    4.215791   183Ap     4.227007  
      96App    4.239135   184Ap     4.240168   185Ap     4.272036  
      97App    4.287871   186Ap     4.308321    98App    4.347992  
     187Ap     4.357404    99App    4.387996   188Ap     4.428779  
     189Ap     4.433235   100App    4.455061   190Ap     4.469273  
     191Ap     4.507421   192Ap     4.532712   193Ap     4.564424  
     194Ap     4.579288   195Ap     4.606440   196Ap     4.628476  
     101App    4.671591   197Ap     4.716109   198Ap     4.821527  
     199Ap     4.868091   200Ap     4.919118   201Ap     4.939656  
     202Ap     4.945751   102App    4.965183   103App    4.980944  
     203Ap     4.993795   104App    5.018215   204Ap     5.028873  
     105App    5.047484   106App    5.073531   205Ap     5.112797  
     107App    5.143520   108App    5.202010   206Ap     5.243716  
     109App    5.271899   207Ap     5.274972   208Ap     5.333944  
     209Ap     5.385603   110App    5.393069   111App    5.402402  
     210Ap     5.457863   211Ap     5.500359   112App    5.515854  
     212Ap     5.556958   213Ap     5.569158   113App    5.571290  
     114App    5.611134   214Ap     5.636004   215Ap     5.676095  
     115App    5.744147   216Ap     5.780970   116App    5.795129  
     217Ap     5.820231   117App    5.851680   118App    5.866827  
     218Ap     5.892960   219Ap     5.941500   220Ap     5.992626  
     119App    6.012872   221Ap     6.036893   120App    6.085340  
     222Ap     6.107552   223Ap     6.149122   224Ap     6.171645  
     225Ap     6.319855   226Ap     6.442204   227Ap     6.605191  
     228Ap     6.735284   229Ap     6.818897   230Ap     6.969806  
     231Ap     7.051763   232Ap     7.125626   233Ap     7.165237  
     234Ap     7.320258   121App   10.030779   235Ap    10.040875  
     122App   10.087383   236Ap    10.087495   123App   10.087638  
     237Ap    10.087756   124App   10.092243   238Ap    10.101420  
     239Ap    10.117178   240Ap    10.119139   125App   12.567185  
     241Ap    12.571060   126App   12.574965   242Ap    12.607390  
     243Ap    12.640613   244Ap    16.955152   245Ap    24.420896  
     246Ap    24.738080   247Ap    34.016864   248Ap    34.085423  
     249Ap    34.536913   127App   84.022070   250Ap    84.031470  
     251Ap    84.096660   252Ap    88.142158   253Ap   288.933218  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391504377606

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988461031983888
    Two-Electron Energy =                 266.3918991750949772
    Total Energy =                       -243.6639150437760577



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:     0.5628      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g1 at Wed Mar 13 13:06:17 2019
Module time:
	user time   =      92.05 seconds =       1.53 minutes
	system time =       0.77 seconds =       0.01 minutes
	total time  =         45 seconds =       0.75 minutes
Total time:
	user time   =    5007.13 seconds =      83.45 minutes
	system time =      47.30 seconds =       0.79 minutes
	total time  =       1762 seconds =      29.37 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:06:17 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639150437760577 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392902119332263 [Eh]
	 Opposite-Spin Energy      =      -0.8067698836265599 [Eh]
	 Correlation Energy        =      -1.0460600955597861 [Eh]
	 Total Energy              =    -244.7099751393358531 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797634039777421 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681238603518718 [Eh]
	 SCS Correlation Energy    =      -1.0478872643296140 [Eh]
	 SCS Total Energy          =    -244.7118023081056606 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:06:21 2019
Module time:
	user time   =      10.54 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5017.67 seconds =      83.63 minutes
	system time =      47.65 seconds =       0.79 minutes
	total time  =       1766 seconds =      29.43 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70997513933585)

   ==> 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 13:06:21 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            5.204031392592    -0.319163142224     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13190  B =      0.00481  C =      0.00465 [cm^-1]
  Rotational constants: A =   3954.26322  B =    144.24270  C =    139.29302 [MHz]
  Nuclear repulsion =  295.332202909521584

  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 2.7798345156E-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:  -288.41623684559391   -2.88416e+02   2.54553e-01 
   @DF-RHF iter   1:  -425.39770151831408   -1.36981e+02   2.49395e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -415.15266774221971    1.02450e+01   2.08828e-01 DIIS
   @DF-RHF iter   3:  -505.27212413551047   -9.01195e+01   1.16077e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -438.01685290136936    6.72553e+01   9.33175e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   5:  -424.98557267992169    1.30313e+01   1.41285e-01 DIIS
   @DF-RHF iter   6:  -516.17344960238893   -9.11879e+01   8.08565e-02 DIIS
   @DF-RHF iter   7:  -519.69747966526756   -3.52403e+00   6.89726e-02 DIIS
   @DF-RHF iter   8:  -521.44513195045204   -1.74765e+00   6.15337e-02 DIIS
   @DF-RHF iter   9:  -531.69992414664205   -1.02548e+01   4.29638e-02 DIIS
   @DF-RHF iter  10:  -540.13353702000404   -8.43361e+00   8.04225e-03 DIIS
   @DF-RHF iter  11:  -540.19104179132637   -5.75048e-02   4.57985e-03 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.22720265916121   -3.61609e-02   1.40604e-04 SOSCF, nmicro = 10
   @DF-RHF iter  13:  -540.22732326765333   -1.20608e-04   1.54050e-06 SOSCF, nmicro = 10
   @DF-RHF iter  14:  -540.22732327951383   -1.18605e-08   1.95443e-10 SOSCF, nmicro = 8
   @DF-RHF iter  15:  -540.22732327951383    0.00000e+00   1.79512e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.696210     2Ap   -15.680492     3Ap   -15.673414  
       4Ap   -11.492142     5Ap   -11.343549     6Ap    -7.554926  
       7Ap    -5.404275     8Ap    -5.402881     1App   -5.402652  
       9Ap    -2.097858    10Ap    -2.097443     2App   -2.097205  
       3App   -2.095762    11Ap    -2.095754    12Ap    -1.416880  
      13Ap    -1.278344    14Ap    -1.270397    15Ap    -1.028496  
      16Ap    -0.930845    17Ap    -0.871126    18Ap    -0.833681  
      19Ap    -0.759324    20Ap    -0.753153     4App   -0.720025  
      21Ap    -0.700330    22Ap    -0.690317     5App   -0.643780  
      23Ap    -0.620944     6App   -0.522568     7App   -0.480447  
      24Ap    -0.223997    25Ap    -0.219664     8App   -0.218912  

    Virtual:                                                              

      26Ap     0.084894     9App    0.113430    27Ap     0.118986  
      28Ap     0.155252    29Ap     0.174183    30Ap     0.180197  
      10App    0.209244    31Ap     0.216005    32Ap     0.236724  
      33Ap     0.302719    34Ap     0.326396    35Ap     0.423431  
      36Ap     0.431350    37Ap     0.474509    38Ap     0.568567  
      11App    0.575394    39Ap     0.600637    40Ap     0.628451  
      12App    0.639706    41Ap     0.653799    42Ap     0.666768  
      43Ap     0.684201    13App    0.710469    44Ap     0.712308  
      45Ap     0.740645    46Ap     0.762949    47Ap     0.771222  
      14App    0.773541    48Ap     0.775769    15App    0.775854  
      49Ap     0.795388    50Ap     0.817868    16App    0.822921  
      51Ap     0.850218    52Ap     0.851255    53Ap     0.873983  
      17App    0.918119    18App    0.946824    54Ap     0.950373  
      55Ap     0.992720    56Ap     0.999553    19App    1.041487  
      57Ap     1.047817    58Ap     1.110762    59Ap     1.212574  
      60Ap     1.228007    61Ap     1.304511    20App    1.329325  
      21App    1.388422    22App    1.407909    62Ap     1.408285  
      23App    1.485674    24App    1.509909    63Ap     1.516116  
      64Ap     1.538867    65Ap     1.627714    25App    1.719347  
      26App    1.779375    66Ap     1.846680    67Ap     1.893303  
      27App    1.953340    68Ap     1.988864    28App    1.995824  
      69Ap     2.030573    29App    2.045625    70Ap     2.059366  
      71Ap     2.085249    72Ap     2.112980    73Ap     2.115321  
      30App    2.174509    74Ap     2.204566    75Ap     2.221364  
      76Ap     2.273007    77Ap     2.381652    78Ap     2.445758  
      79Ap     2.527863    80Ap     2.529674    31App    2.532580  
      81Ap     2.606506    82Ap     2.683186    32App    2.705216  
      83Ap     2.738744    33App    2.759310    34App    2.788896  
      35App    2.888391    84Ap     2.908382    36App    3.033859  
      37App    3.082297    85Ap     3.176727    38App    3.220539  
      86Ap     3.246767    87Ap     3.278241    88Ap     3.291784  
      89Ap     3.365751    90Ap     3.447757    91Ap     3.490604  
      92Ap     3.542412    93Ap     3.923307    94Ap     3.980155  
      39App   19.309001    95Ap    19.321078    96Ap    19.410363  
      97Ap    56.552766  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.22732327951383

   => Energetics <=

    Nuclear Repulsion Energy =            295.3322029095215839
    One-Electron Energy =               -1434.4834585681633143
    Two-Electron Energy =                 598.9239323791279048
    Total Energy =                       -540.2273232795138256


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            5.204031392592    -0.319163142224     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13190  B =      0.00481  C =      0.00465 [cm^-1]
  Rotational constants: A =   3954.26322  B =    144.24270  C =    139.29302 [MHz]
  Nuclear repulsion =  295.332202909521584

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.3827286931E-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:  -540.36637691790543   -5.40366e+02   1.34246e-02 
   @DF-RHF iter   1:  -540.51823980811241   -1.51863e-01   4.50232e-04 
   @DF-RHF iter   2:  -540.51997503523955   -1.73523e-03   8.98474e-05 DIIS
   @DF-RHF iter   3:  -540.52012758351793   -1.52548e-04   3.62306e-05 DIIS
   @DF-RHF iter   4:  -540.52014827461653   -2.06911e-05   1.01619e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.52015204652764   -3.77191e-06   1.22901e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.52015204653060   -2.95586e-12   1.08475e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.690900     2Ap   -15.675735     3Ap   -15.671433  
       4Ap   -11.486534     5Ap   -11.335614     6Ap    -7.578198  
       7Ap    -5.426886     8Ap    -5.426168     1App   -5.426043  
       9Ap    -2.120861    10Ap    -2.120624     2App   -2.120480  
       3App   -2.119668    11Ap    -2.119663    12Ap    -1.426475  
      13Ap    -1.289050    14Ap    -1.281375    15Ap    -1.035119  
      16Ap    -0.934475    17Ap    -0.868282    18Ap    -0.830985  
      19Ap    -0.755969    20Ap    -0.749974    21Ap    -0.720750  
       4App   -0.718067    22Ap    -0.686590     5App   -0.641723  
      23Ap    -0.619760     6App   -0.520129     7App   -0.479047  
      24Ap    -0.242514    25Ap    -0.237980     8App   -0.237230  

    Virtual:                                                              

      26Ap     0.008532    27Ap     0.038106    28Ap     0.057813  
      29Ap     0.080473     9App    0.084445    30Ap     0.084811  
      10App    0.097520    11App    0.107500    31Ap     0.111854  
      32Ap     0.112896    33Ap     0.117599    34Ap     0.140986  
      12App    0.149248    35Ap     0.151012    36Ap     0.161620  
      13App    0.170527    37Ap     0.183583    14App    0.190271  
      38Ap     0.198813    15App    0.202680    39Ap     0.204888  
      40Ap     0.220491    41Ap     0.227165    16App    0.231884  
      42Ap     0.244900    17App    0.250756    43Ap     0.253863  
      44Ap     0.260484    45Ap     0.268226    46Ap     0.277333  
      18App    0.279694    19App    0.286894    47Ap     0.292433  
      48Ap     0.300689    49Ap     0.314402    50Ap     0.319042  
      20App    0.320572    21App    0.322591    51Ap     0.325901  
      52Ap     0.341949    53Ap     0.347336    22App    0.352203  
      54Ap     0.357854    55Ap     0.370664    56Ap     0.377632  
      23App    0.383693    57Ap     0.399743    58Ap     0.411130  
      24App    0.414319    59Ap     0.419049    25App    0.424202  
      60Ap     0.428283    26App    0.436223    61Ap     0.450283  
      62Ap     0.456682    63Ap     0.460052    27App    0.465091  
      64Ap     0.471959    65Ap     0.492734    66Ap     0.500440  
      67Ap     0.503551    28App    0.504591    29App    0.516573  
      68Ap     0.522157    69Ap     0.525138    70Ap     0.532736  
      30App    0.542039    71Ap     0.553117    72Ap     0.557177  
      73Ap     0.567925    74Ap     0.575997    31App    0.578313  
      75Ap     0.599669    76Ap     0.611492    32App    0.613578  
      33App    0.618104    34App    0.627796    77Ap     0.635369  
      78Ap     0.647722    35App    0.655749    79Ap     0.664328  
      80Ap     0.673150    36App    0.680997    81Ap     0.683402  
      82Ap     0.698240    37App    0.716563    83Ap     0.738775  
      38App    0.757046    84Ap     0.760129    85Ap     0.786656  
      86Ap     0.813291    87Ap     0.825716    39App    0.840224  
      88Ap     0.854531    89Ap     0.862643    40App    0.870268  
      90Ap     0.875580    41App    0.893942    91Ap     0.898509  
      92Ap     0.910069    93Ap     0.931989    94Ap     0.955639  
      95Ap     0.965162    96Ap     0.999792    97Ap     1.010784  
      42App    1.029184    98Ap     1.055721    43App    1.064420  
      99Ap     1.080151   100Ap     1.085997    44App    1.096277  
     101Ap     1.101449   102Ap     1.112562   103Ap     1.141197  
      45App    1.160029   104Ap     1.160674    46App    1.168636  
     105Ap     1.192748    47App    1.200261    48App    1.227929  
     106Ap     1.230308   107Ap     1.245429    49App    1.266798  
     108Ap     1.273084    50App    1.275873   109Ap     1.276253  
      51App    1.279065    52App    1.293993   110Ap     1.294948  
     111Ap     1.307369    53App    1.309955   112Ap     1.318879  
     113Ap     1.343225    54App    1.356833   114Ap     1.389968  
      55App    1.400105   115Ap     1.402877   116Ap     1.406644  
     117Ap     1.455984   118Ap     1.478971    56App    1.482228  
     119Ap     1.484059   120Ap     1.524754   121Ap     1.540034  
     122Ap     1.573267    57App    1.591382   123Ap     1.605501  
     124Ap     1.608500    58App    1.611981   125Ap     1.646579  
      59App    1.655829   126Ap     1.674688   127Ap     1.707725  
     128Ap     1.722871   129Ap     1.727536   130Ap     1.741893  
      60App    1.743373    61App    1.787467   131Ap     1.788086  
      62App    1.823656   132Ap     1.838098    63App    1.920570  
     133Ap     1.925442    64App    1.928761   134Ap     1.953428  
      65App    1.956931   135Ap     1.981282    66App    2.001693  
     136Ap     2.013657   137Ap     2.037429   138Ap     2.055667  
      67App    2.089582   139Ap     2.096512   140Ap     2.103637  
     141Ap     2.121689   142Ap     2.157370   143Ap     2.209363  
      68App    2.285847   144Ap     2.370442   145Ap     2.416374  
     146Ap     2.495602   147Ap     2.515759   148Ap     2.552770  
      69App    2.652214   149Ap     2.667745    70App    2.708917  
     150Ap     2.760693    71App    2.801978   151Ap     2.855305  
     152Ap     2.906818   153Ap     2.939845    72App    2.987343  
     154Ap     2.988695   155Ap     3.023281   156Ap     3.045653  
      73App    3.095401   157Ap     3.096453    74App    3.108364  
     158Ap     3.139449   159Ap     3.150284   160Ap     3.166208  
      75App    3.173850    76App    3.244262    77App    3.262331  
     161Ap     3.269636    78App    3.297487   162Ap     3.316427  
     163Ap     3.349122   164Ap     3.382720    79App    3.389529  
     165Ap     3.392294    80App    3.404305    81App    3.407057  
     166Ap     3.422028    82App    3.431482   167Ap     3.440629  
      83App    3.459958   168Ap     3.467202   169Ap     3.526425  
     170Ap     3.543606    84App    3.589251   171Ap     3.590661  
      85App    3.624672    86App    3.636497    87App    3.636984  
     172Ap     3.636989   173Ap     3.642863    88App    3.642986  
     174Ap     3.656452   175Ap     3.658592   176Ap     3.680628  
     177Ap     3.687420   178Ap     3.699475    89App    3.702027  
      90App    3.734263   179Ap     3.764871    91App    3.767239  
     180Ap     3.772396   181Ap     3.803185    92App    3.853901  
     182Ap     3.863837   183Ap     3.906662    93App    3.931837  
     184Ap     3.982306    94App    4.002996   185Ap     4.035749  
      95App    4.047147   186Ap     4.050930    96App    4.124652  
     187Ap     4.138562    97App    4.149174   188Ap     4.158568  
     189Ap     4.209340   190Ap     4.240613    98App    4.240941  
      99App    4.283998   100App    4.307219   191Ap     4.318904  
     101App    4.333182   192Ap     4.333189   102App    4.342949  
     193Ap     4.347288   194Ap     4.378338   103App    4.395845  
     195Ap     4.417898   104App    4.453880   196Ap     4.461713  
     105App    4.499369   197Ap     4.533941   198Ap     4.539442  
     106App    4.561128   199Ap     4.582223   200Ap     4.610961  
     201Ap     4.641211   202Ap     4.675014   203Ap     4.689027  
     204Ap     4.717610   205Ap     4.740224   107App    4.777345  
     206Ap     4.826867   207Ap     4.903785   208Ap     4.927730  
     209Ap     4.983426   210Ap     5.022290   211Ap     5.044372  
     212Ap     5.055828   108App    5.076147   109App    5.080455  
     213Ap     5.108926   110App    5.122478   214Ap     5.137900  
     111App    5.159993   112App    5.183695   215Ap     5.224853  
     113App    5.250105   114App    5.309494   216Ap     5.350929  
     217Ap     5.376463   115App    5.380576   218Ap     5.443289  
     219Ap     5.491480   116App    5.501810   117App    5.508013  
     220Ap     5.567190   221Ap     5.609551   118App    5.626552  
     222Ap     5.665607   223Ap     5.673556   119App    5.674910  
     120App    5.721487   224Ap     5.742172   225Ap     5.785597  
     121App    5.849712   226Ap     5.887524   122App    5.900576  
     227Ap     5.929903   123App    5.955055   124App    5.975501  
     228Ap     5.996657   229Ap     6.052156   230Ap     6.107113  
     125App    6.125042   231Ap     6.145902   126App    6.194836  
     232Ap     6.216502   233Ap     6.259736   234Ap     6.276156  
     235Ap     6.430242   236Ap     6.558189   237Ap     6.716165  
     238Ap     6.841915   239Ap     6.929289   240Ap     7.081786  
     241Ap     7.160440   242Ap     7.236976   243Ap     7.270478  
     244Ap     7.429888   245Ap    24.529842   246Ap    24.842791  
     247Ap    34.120438   248Ap    34.199522   249Ap    34.646696  
     127App   35.386132   250Ap    35.394068   251Ap    35.449628  
     252Ap    43.671637   253Ap   118.848003  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.52015204653060

   => Energetics <=

    Nuclear Repulsion Energy =            295.3322029095215839
    One-Electron Energy =               -1434.5161068745396733
    Two-Electron Energy =                 598.6637519184874918
    Total Energy =                       -540.5201520465305975



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:   245.8548      Y:   -15.0783      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -254.4148      Y:    16.1317      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.5600      Y:     1.0535      Z:     0.0000     Total:     8.6246

  Dipole Moment: [D]
     X:   -21.7573      Y:     2.6776      Z:     0.0000     Total:    21.9214


*** tstop() called on g1 at Wed Mar 13 13:07:04 2019
Module time:
	user time   =     102.04 seconds =       1.70 minutes
	system time =       1.05 seconds =       0.02 minutes
	total time  =         43 seconds =       0.72 minutes
Total time:
	user time   =    5119.72 seconds =      85.33 minutes
	system time =      48.70 seconds =       0.81 minutes
	total time  =       1809 seconds =      30.15 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:07:04 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5201520465305975 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4528911784721354 [Eh]
	 Opposite-Spin Energy      =      -1.1896167922718535 [Eh]
	 Correlation Energy        =      -1.6425079707439889 [Eh]
	 Total Energy              =    -542.1626600172745611 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1509637261573785 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4275401507262242 [Eh]
	 SCS Correlation Energy    =      -1.5785038768836026 [Eh]
	 SCS Total Energy          =    -542.0986559234141851 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:07:09 2019
Module time:
	user time   =      13.50 seconds =       0.23 minutes
	system time =       0.42 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    5133.22 seconds =      85.55 minutes
	system time =      49.12 seconds =       0.82 minutes
	total time  =       1814 seconds =      30.23 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.16266001727456)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046368798267        0.000000000000        0.000000000000
        2     -542.162660017275      -72.973844694006      -72.973844694006

   => 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   -72.973845
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 13:07:10 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            5.303803432380    -0.312414803430     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13187  B =      0.00464  C =      0.00448 [cm^-1]
  Rotational constants: A =   3953.29828  B =    138.98761  C =    134.38515 [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 2.7798344692E-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:   -30.93219851813375   -3.09322e+01   2.46109e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -163.70183745064381   -1.32770e+02   2.73268e-01 
   @DF-RHF iter   2:  -290.14825798743152   -1.26446e+02   1.56066e-01 DIIS
   @DF-RHF iter   3:  -295.18182675496757   -5.03357e+00   3.29886e-02 DIIS
   @DF-RHF iter   4:  -296.67573044311405   -1.49390e+00   8.12862e-03 DIIS
   @DF-RHF iter   5:  -296.72331756369124   -4.75871e-02   1.51215e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72626945230684   -2.95189e-03   2.18724e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72627180150641   -2.34920e-06   3.51620e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72627180151284   -6.42331e-12   1.08410e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.436473     2Ap    -5.285001     3Ap    -5.284790  
       1App   -5.284743     4Ap    -1.978528     5Ap    -1.978472  
       2App   -1.978424     3App   -1.978200     6Ap    -1.978197  
       7Ap    -0.583282     4App   -0.104834     8Ap    -0.104749  
       9Ap    -0.104057  

    Virtual:                                                              

      10Ap     0.173750    11Ap     0.220748    12Ap     0.258471  
      13Ap     0.311990     5App    0.320529    14Ap     0.328183  
      15Ap     0.381872    16Ap     0.414431    17Ap     0.435166  
       6App    0.480234    18Ap     0.490792    19Ap     0.563906  
      20Ap     0.584116     7App    0.615509    21Ap     0.627158  
      22Ap     0.670454     8App    0.696300    23Ap     0.697209  
      24Ap     0.733108    25Ap     0.781771     9App    0.785295  
      10App    0.822769    26Ap     0.832916    27Ap     0.849483  
      28Ap     0.858792    29Ap     0.868323    11App    0.890321  
      30Ap     0.890361    12App    0.890590    31Ap     0.891672  
      32Ap     0.921565    13App    0.947355    33Ap     1.008966  
      34Ap     1.029782    35Ap     1.115295    36Ap     1.167814  
      37Ap     1.200165    38Ap     1.319214    39Ap     1.373821  
      14App    1.612608    40Ap     1.673324    41Ap     1.747222  
      42Ap     1.770246    43Ap     1.820876    44Ap     1.844810  
      45Ap     1.870553    46Ap     1.958599    15App    2.035926  
      47Ap     2.036109    16App    2.112323    17App    2.140652  
      48Ap     2.146276    49Ap     2.195404    18App    2.240710  
      50Ap     2.261909    19App    2.275704    51Ap     2.299521  
      20App    2.328946    21App    2.359750    52Ap     2.360694  
      53Ap     2.411389    54Ap     2.435263    55Ap     2.456177  
      22App    2.477740    56Ap     2.525821    23App    2.544272  
      57Ap     2.673753    58Ap     2.720113    59Ap     2.740083  
      24App    2.771101    60Ap     2.793254    25App    2.931640  
      61Ap     2.931642    26App    2.940366    62Ap     3.014512  
      63Ap     3.052645    64Ap     3.127225    27App    3.213079  
      65Ap     3.215482    66Ap     3.236387    67Ap     3.301231  
      68Ap     3.340457    69Ap     3.444473    70Ap     3.519263  
      28App    3.543178    71Ap     3.588917    72Ap     3.677249  
      73Ap     3.973844    29App    3.992274    30App    4.015877  
      31App    4.084734    32App    4.129763    33App    4.149533  
      34App    4.187817    35App    4.312833    74Ap     4.328880  
      75Ap     4.356399    36App    4.429674    76Ap     4.435869  
      37App    4.462084    77Ap     4.521285    78Ap     4.688137  
      79Ap     4.836582    80Ap     4.953564    81Ap     5.065835  
      82Ap     5.113692    38App    5.262191    83Ap     5.295695  
      84Ap     5.486687    85Ap     5.919714    86Ap     6.251229  
      87Ap     6.281321    88Ap     6.372260    89Ap     6.418227  
      39App   19.426593    90Ap    19.436500    91Ap    19.505345  
      92Ap    19.530500    93Ap    19.761676    94Ap    26.761610  
      95Ap    26.892664    96Ap    26.985671    97Ap    56.665562  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72627180151284

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2930408669857343
    Two-Electron Energy =                 228.5667690654728972
    Total Energy =                       -296.7262718015128371


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            5.303803432380    -0.312414803430     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13187  B =      0.00464  C =      0.00448 [cm^-1]
  Rotational constants: A =   3953.29828  B =    138.98761  C =    134.38515 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.4055179097E-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:  -296.73077800147229   -2.96731e+02   1.21989e-03 
   @DF-RHF iter   1:  -296.74244921359451   -1.16712e-02   1.60260e-04 
   @DF-RHF iter   2:  -296.74348053398933   -1.03132e-03   4.92183e-05 DIIS
   @DF-RHF iter   3:  -296.74361871044107   -1.38176e-04   1.04979e-05 DIIS
   @DF-RHF iter   4:  -296.74362208979176   -3.37935e-06   3.96908e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74362257182645   -4.82035e-07   2.14977e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74362257182668   -2.27374e-13   1.93450e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464715     2Ap    -5.312900     1App   -5.312899  
       3Ap    -5.312898     4Ap    -2.006800     5Ap    -2.006798  
       2App   -2.006798     6Ap    -2.006795     3App   -2.006795  
       7Ap    -0.607767     4App   -0.126160     8Ap    -0.126150  
       9Ap    -0.126116  

    Virtual:                                                              

      10Ap     0.119645    11Ap     0.149938    12Ap     0.173702  
       5App    0.182696    13Ap     0.187326    14Ap     0.188777  
      15Ap     0.206723     6App    0.211416    16Ap     0.229193  
      17Ap     0.233857    18Ap     0.252634     7App    0.257499  
      19Ap     0.278784    20Ap     0.291987     8App    0.294047  
      21Ap     0.306630    22Ap     0.313632    23Ap     0.317704  
       9App    0.325136    10App    0.332995    24Ap     0.341993  
      11App    0.355533    12App    0.358623    25Ap     0.361540  
      26Ap     0.369719    27Ap     0.373541    28Ap     0.375412  
      29Ap     0.385517    30Ap     0.410289    13App    0.412976  
      31Ap     0.414941    14App    0.422889    32Ap     0.426334  
      15App    0.437983    33Ap     0.438572    34Ap     0.453732  
      16App    0.464944    35Ap     0.468591    36Ap     0.481572  
      17App    0.492780    37Ap     0.493409    38Ap     0.500127  
      39Ap     0.519023    18App    0.523277    40Ap     0.535182  
      19App    0.538511    41Ap     0.548556    42Ap     0.557191  
      43Ap     0.562282    20App    0.562708    21App    0.570776  
      44Ap     0.586327    45Ap     0.601457    46Ap     0.610708  
      22App    0.616465    47Ap     0.621275    48Ap     0.637682  
      49Ap     0.652775    50Ap     0.662983    23App    0.664308  
      51Ap     0.666428    24App    0.669495    52Ap     0.688080  
      53Ap     0.700874    54Ap     0.712102    25App    0.713495  
      55Ap     0.720720    26App    0.724172    56Ap     0.727610  
      27App    0.727624    28App    0.744830    29App    0.746969  
      57Ap     0.751420    58Ap     0.757225    30App    0.768270  
      59Ap     0.786148    60Ap     0.790937    61Ap     0.802677  
      31App    0.807116    62Ap     0.826708    63Ap     0.840812  
      64Ap     0.853586    65Ap     0.857086    66Ap     0.867818  
      67Ap     0.878440    32App    0.888160    68Ap     0.894724  
      33App    0.905157    69Ap     0.939518    34App    0.950774  
      70Ap     0.975397    71Ap     0.992903    35App    1.007413  
      72Ap     1.011568    73Ap     1.038973    74Ap     1.066514  
      75Ap     1.091927    76Ap     1.109526    77Ap     1.126439  
      36App    1.140726    78Ap     1.151323    79Ap     1.213565  
      80Ap     1.272706    81Ap     1.320974    37App    1.329505  
      82Ap     1.370507    83Ap     1.385696    38App    1.386906  
      84Ap     1.387340    39App    1.387933    40App    1.392191  
      85Ap     1.397440    41App    1.400115    86Ap     1.412271  
      42App    1.420324    87Ap     1.427867    88Ap     1.438656  
      43App    1.470195    89Ap     1.471636    44App    1.488706  
      90Ap     1.490589    91Ap     1.494246    45App    1.503100  
      92Ap     1.503327    93Ap     1.521766    46App    1.535306  
      94Ap     1.539956    95Ap     1.581475    47App    1.593977  
      96Ap     1.601356    97Ap     1.601862    48App    1.629116  
      98Ap     1.638603    99Ap     1.659641    49App    1.661595  
     100Ap     1.665808    50App    1.684697   101Ap     1.693516  
      51App    1.701256   102Ap     1.707473   103Ap     1.713112  
     104Ap     1.724458    52App    1.725212   105Ap     1.737432  
     106Ap     1.752590   107Ap     1.772123    53App    1.776174  
      54App    1.805278   108Ap     1.820253   109Ap     1.834053  
     110Ap     1.848661   111Ap     1.868513    55App    1.894645  
     112Ap     1.895513   113Ap     1.908817   114Ap     1.930680  
      56App    1.941673   115Ap     1.956234   116Ap     2.026396  
      57App    2.029672    58App    2.033902   117Ap     2.040269  
      59App    2.044107   118Ap     2.084707   119Ap     2.092568  
     120Ap     2.129512   121Ap     2.156809    60App    2.165067  
     122Ap     2.176650   123Ap     2.232615    61App    2.234337  
      62App    2.261996   124Ap     2.267207   125Ap     2.381348  
     126Ap     2.405918    63App    2.466162    64App    2.480320  
     127Ap     2.482957   128Ap     2.503532   129Ap     2.557291  
     130Ap     2.591380   131Ap     2.604711    65App    2.688363  
     132Ap     2.704705    66App    2.773663   133Ap     2.793271  
     134Ap     2.883494   135Ap     2.955929   136Ap     2.985961  
     137Ap     3.142762   138Ap     3.184015   139Ap     3.205870  
     140Ap     3.331467   141Ap     3.342060   142Ap     3.548878  
     143Ap     3.597381    67App    3.726704    68App    3.749220  
     144Ap     3.749239   145Ap     3.749474    69App    3.749667  
     146Ap     3.754937    70App    3.755253   147Ap     3.773901  
      71App    3.801475   148Ap     3.815832    72App    3.841876  
      73App    3.910601    74App    3.929321   149Ap     3.941278  
      75App    3.950635    76App    3.965902   150Ap     4.009566  
      77App    4.027678   151Ap     4.029937   152Ap     4.113599  
      78App    4.116570    79App    4.124381   153Ap     4.143770  
     154Ap     4.159257   155Ap     4.224903   156Ap     4.238869  
      80App    4.273734   157Ap     4.300105    81App    4.328217  
     158Ap     4.329968   159Ap     4.341478   160Ap     4.401833  
      82App    4.417701    83App    4.458319   161Ap     4.459490  
      84App    4.482527   162Ap     4.502579   163Ap     4.542178  
      85App    4.572568   164Ap     4.587543   165Ap     4.647643  
     166Ap     4.672413    86App    4.677623   167Ap     4.685532  
      87App    4.687656    88App    4.711048   168Ap     4.733740  
      89App    4.736101   169Ap     4.758189    90App    4.770500  
      91App    4.790313   170Ap     4.806069   171Ap     4.811949  
     172Ap     4.835620   173Ap     4.867518    92App    4.868685  
     174Ap     4.878355    93App    4.878987    94App    4.909286  
      95App    4.926107   175Ap     4.931754    96App    4.946664  
     176Ap     4.947870    97App    4.963676   177Ap     4.965878  
     178Ap     4.973548    98App    4.974646    99App    5.000582  
     179Ap     5.018374   180Ap     5.027878   181Ap     5.049040  
     182Ap     5.069679   183Ap     5.097545   100App    5.109647  
     184Ap     5.119182   101App    5.128631   185Ap     5.184517  
     186Ap     5.203849   102App    5.213633   187Ap     5.268944  
     188Ap     5.273581   189Ap     5.326673   103App    5.328983  
     190Ap     5.368553   191Ap     5.412822   192Ap     5.481696  
     193Ap     5.501225   194Ap     5.533600   104App    5.534856  
     195Ap     5.576618   196Ap     5.588230   197Ap     5.643975  
     198Ap     5.720733   199Ap     5.826239   200Ap     5.873641  
     201Ap     5.895479   202Ap     5.960575   203Ap     5.966635  
     105App    6.021117   204Ap     6.098752   106App    6.132128  
     205Ap     6.244455   206Ap     6.261670   107App    6.270449  
     108App    6.356390   207Ap     6.405433   109App    6.407007  
     110App    6.490603   208Ap     6.507781   111App    6.514207  
     112App    6.557074   209Ap     6.588288   113App    6.637159  
     210Ap     6.666057   114App    6.795808   211Ap     6.798540  
     115App    6.831332   212Ap     6.842448   213Ap     6.978476  
     214Ap     7.016626   116App    7.104379   215Ap     7.167215  
     216Ap     7.179556   117App    7.238609   118App    7.331071  
     217Ap     7.341828   119App    7.386547   120App    7.428462  
     121App    7.451737   122App    7.457120   218Ap     7.502956  
     123App    7.555396   124App    7.601304   219Ap     7.633957  
     220Ap     7.707380   125App    7.798557   221Ap     7.872472  
     126App    7.941324   222Ap     7.986647   223Ap     8.002857  
     224Ap     8.098279   225Ap     8.140935   226Ap     8.214884  
     227Ap     8.381215   228Ap     8.418917   229Ap     8.718895  
     230Ap     8.755250   231Ap     8.875859   232Ap     8.885399  
     233Ap     8.976944   234Ap     9.464383   235Ap     9.506530  
     236Ap     9.550186   237Ap     9.636873   238Ap     9.846263  
     239Ap     9.887818   240Ap    11.529216   241Ap    11.710377  
     242Ap    14.978754   243Ap    15.036345   244Ap    15.392614  
     127App   35.499220   245Ap    35.506255   246Ap    35.558334  
     247Ap    43.773803   248Ap    67.417456   249Ap    67.609946  
     250Ap    94.725871   251Ap    94.821393   252Ap    95.284164  
     253Ap   118.958624  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74362257182668

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6400676447957494
    Two-Electron Energy =                 227.8964450729690725
    Total Energy =                       -296.7436225718266769



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:   250.5684      Y:   -14.7595      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -260.5933      Y:    15.3497      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -10.0249      Y:     0.5902      Z:     0.0000     Total:    10.0423

  Dipole Moment: [D]
     X:   -25.4809      Y:     1.5003      Z:     0.0000     Total:    25.5250


*** tstop() called on g1 at Wed Mar 13 13:07:36 2019
Module time:
	user time   =      79.66 seconds =       1.33 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =         26 seconds =       0.43 minutes
Total time:
	user time   =    5213.29 seconds =      86.89 minutes
	system time =      49.64 seconds =       0.83 minutes
	total time  =       1841 seconds =      30.68 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:07:36 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7436225718266769 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2118528709051120 [Eh]
	 Opposite-Spin Energy      =      -0.3807803367122887 [Eh]
	 Correlation Energy        =      -0.5926332076174007 [Eh]
	 Total Energy              =    -297.3362557794440590 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706176236350373 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4569364040547464 [Eh]
	 SCS Correlation Energy    =      -0.5275540276897838 [Eh]
	 SCS Total Energy          =    -297.2711765995164797 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:07:40 2019
Module time:
	user time   =       9.56 seconds =       0.16 minutes
	system time =       0.28 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5222.85 seconds =      87.05 minutes
	system time =      49.92 seconds =       0.83 minutes
	total time  =       1845 seconds =      30.75 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33625577944406)

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


*** tstart() called on g1
*** at Wed Mar 13 13:07:40 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       
    ------------   -----------------  -----------------  -----------------  -----------------
         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)           5.303803432380    -0.312414803430     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13187  B =      0.00464  C =      0.00448 [cm^-1]
  Rotational constants: A =   3953.29828  B =    138.98761  C =    134.38515 [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 2.7798344692E-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:  -241.09126812723486   -2.41091e+02   8.26430e-02 
   @DF-RHF iter   1:  -243.22961710886085   -2.13835e+00   1.04187e-02 
   @DF-RHF iter   2:  -243.36109139307956   -1.31474e-01   4.27398e-03 DIIS
   @DF-RHF iter   3:  -243.38499164377401   -2.39003e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38725983607802   -2.26819e-03   2.53972e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38743633176031   -1.76496e-04   8.18643e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38743633360667   -1.84636e-09   4.56570e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793838     2Ap   -15.792131     3Ap   -15.791974  
       4Ap   -11.601079     5Ap   -11.447497     6Ap    -1.525457  
       7Ap    -1.389834     8Ap    -1.375723     9Ap    -1.136070  
      10Ap    -1.037862    11Ap    -0.979946    12Ap    -0.940644  
      13Ap    -0.865167    14Ap    -0.861586     1App   -0.827965  
      15Ap    -0.801278     2App   -0.746792    16Ap    -0.727886  
       3App   -0.623847     4App   -0.594406  

    Virtual:                                                              

      17Ap    -0.026202     5App    0.006779    18Ap     0.009268  
      19Ap     0.026021    20Ap     0.051642    21Ap     0.077186  
      22Ap     0.084851    23Ap     0.114244     6App    0.116608  
      24Ap     0.119301     7App    0.157460    25Ap     0.160899  
      26Ap     0.169150    27Ap     0.215429    28Ap     0.227298  
      29Ap     0.314322    30Ap     0.327776    31Ap     0.368969  
       8App    0.470434    32Ap     0.496758    33Ap     0.520259  
       9App    0.533822    34Ap     0.545082    35Ap     0.565968  
      36Ap     0.575044    37Ap     0.696966    38Ap     0.704831  
      10App    0.723510    39Ap     0.725340    40Ap     0.742818  
      41Ap     0.775810    42Ap     0.787642    11App    0.817743  
      12App    0.839296    43Ap     0.856989    44Ap     0.881927  
      45Ap     0.904716    13App    0.927007    46Ap     0.928215  
      47Ap     0.944321    14App    0.971905    48Ap     0.974070  
      15App    0.974713    49Ap     0.975364    50Ap     1.008684  
      16App    1.076030    51Ap     1.083359    52Ap     1.097334  
      53Ap     1.112151    54Ap     1.155205    55Ap     1.195367  
      17App    1.219724    18App    1.288364    56Ap     1.297677  
      19App    1.300199    20App    1.378072    21App    1.397837  
      57Ap     1.404871    58Ap     1.434305    59Ap     1.518443  
      22App    1.618360    23App    1.666597    60Ap     1.743883  
      61Ap     1.786181    24App    1.849557    62Ap     1.882453  
      25App    1.891282    63Ap     1.927583    26App    1.939909  
      64Ap     1.951995    65Ap     1.975903    66Ap     2.001013  
      67Ap     2.012996    27App    2.066015    68Ap     2.093742  
      69Ap     2.106492    70Ap     2.164347    71Ap     2.270926  
      72Ap     2.332667    73Ap     2.415328    28App    2.423640  
      74Ap     2.431998    75Ap     2.500847    76Ap     2.570197  
      29App    2.595267    77Ap     2.631713    30App    2.652809  
      31App    2.686293    32App    2.778292    78Ap     2.802875  
      33App    2.927558    34App    2.972894    79Ap     3.068911  
      35App    3.115652    80Ap     3.138237    81Ap     3.167816  
      82Ap     3.182303    83Ap     3.258341    84Ap     3.339209  
      85Ap     3.386615    86Ap     3.427022    87Ap     3.809970  
      88Ap     3.873793    36App    7.724191    89Ap     7.728420  
      90Ap     7.761778    91Ap     9.160886    37App   10.155475  
      92Ap    10.155951    38App   10.156024    93Ap    10.156222  
      94Ap    10.166318    39App   53.938588    95Ap    53.955750  
      96Ap    54.097859    97Ap   128.367055  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38743633360667

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9389705200488834
    Two-Electron Energy =                 266.1085023021148572
    Total Energy =                       -243.3874363336066722


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           5.303803432380    -0.312414803430     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13187  B =      0.00464  C =      0.00448 [cm^-1]
  Rotational constants: A =   3953.29828  B =    138.98761  C =    134.38515 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.4055179097E-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:  -243.52201125854816   -2.43522e+02   1.33678e-02 
   @DF-RHF iter   1:  -243.66290403292376   -1.40893e-01   4.22642e-04 
   @DF-RHF iter   2:  -243.66383989043524   -9.35858e-04   7.48859e-05 DIIS
   @DF-RHF iter   3:  -243.66390358448734   -6.36941e-05   2.76067e-05 DIIS
   @DF-RHF iter   4:  -243.66391306091859   -9.47643e-06   7.09695e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391408401580   -1.02310e-06   1.55017e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391408401557    2.27374e-13   7.30618e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789515     2Ap   -15.789431     3Ap   -15.787252  
       4Ap   -11.595727     5Ap   -11.440122     6Ap    -1.535204  
       7Ap    -1.400466     8Ap    -1.387147     9Ap    -1.142972  
      10Ap    -1.041995    11Ap    -0.976962    12Ap    -0.938346  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797591     2App   -0.745550    16Ap    -0.727184  
       3App   -0.622279     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084918    18Ap    -0.058807    19Ap    -0.054922  
       5App   -0.041226    20Ap    -0.032578    21Ap    -0.026679  
      22Ap    -0.011962     6App   -0.011690    23Ap    -0.010826  
      24Ap     0.009467     7App    0.018807    25Ap     0.036109  
      26Ap     0.038578    27Ap     0.046519     8App    0.049976  
      28Ap     0.059933     9App    0.061177    10App    0.068356  
      29Ap     0.073782    30Ap     0.093638    31Ap     0.097366  
      11App    0.102927    12App    0.117868    32Ap     0.120558  
      13App    0.122229    33Ap     0.125126    34Ap     0.134382  
      35Ap     0.137826    14App    0.139592    36Ap     0.149123  
      37Ap     0.153082    15App    0.162638    38Ap     0.165552  
      39Ap     0.174919    40Ap     0.179261    16App    0.185659  
      41Ap     0.194202    17App    0.202670    42Ap     0.205764  
      43Ap     0.217146    44Ap     0.224882    18App    0.225253  
      45Ap     0.236305    46Ap     0.246780    47Ap     0.253381  
      19App    0.255907    48Ap     0.261430    49Ap     0.280365  
      20App    0.283295    50Ap     0.289322    51Ap     0.301198  
      52Ap     0.316938    21App    0.317244    53Ap     0.324334  
      22App    0.329776    54Ap     0.335728    23App    0.337009  
      55Ap     0.354144    56Ap     0.364610    57Ap     0.372817  
      58Ap     0.384464    59Ap     0.395725    24App    0.397321  
      60Ap     0.407076    25App    0.408922    61Ap     0.425068  
      62Ap     0.427649    63Ap     0.433152    64Ap     0.440833  
      26App    0.441334    65Ap     0.456175    27App    0.473756  
      66Ap     0.474445    67Ap     0.479382    68Ap     0.512641  
      28App    0.525934    69Ap     0.526507    29App    0.543002  
      30App    0.557222    70Ap     0.560909    71Ap     0.572620  
      31App    0.582235    72Ap     0.591407    32App    0.607042  
      33App    0.613449    73Ap     0.617442    74Ap     0.620437  
      34App    0.625909    75Ap     0.633507    76Ap     0.650060  
      35App    0.655767    77Ap     0.670845    78Ap     0.685481  
      79Ap     0.695871    80Ap     0.712557    81Ap     0.726110  
      36App    0.738922    82Ap     0.759414    37App    0.766987  
      83Ap     0.769829    84Ap     0.775626    38App    0.785513  
      85Ap     0.792486    86Ap     0.808907    87Ap     0.840449  
      88Ap     0.858030    89Ap     0.887518    90Ap     0.894128  
      39App    0.927299    91Ap     0.953407    40App    0.961418  
      92Ap     0.970610    93Ap     0.974007    41App    0.989052  
      94Ap     0.990894    95Ap     1.002690    96Ap     1.024750  
      97Ap     1.043227    42App    1.056959    43App    1.065837  
      98Ap     1.080789    44App    1.088975    99Ap     1.114529  
      45App    1.119248   100Ap     1.125472   101Ap     1.162224  
      46App    1.167997   102Ap     1.184397    47App    1.204567  
     103Ap     1.213789    48App    1.245091   104Ap     1.254432  
     105Ap     1.286753    49App    1.288196   106Ap     1.300152  
     107Ap     1.337573   108Ap     1.370251    50App    1.370867  
     109Ap     1.377739   110Ap     1.415350   111Ap     1.439822  
     112Ap     1.462122   113Ap     1.491284    51App    1.505727  
     114Ap     1.528543    52App    1.550883   115Ap     1.569611  
     116Ap     1.599653   117Ap     1.619400   118Ap     1.635343  
      53App    1.640321   119Ap     1.671899    54App    1.678232  
      55App    1.715576   120Ap     1.732346   121Ap     1.847976  
      56App    1.848713    57App    1.857122   122Ap     1.863627  
      58App    1.867388    59App    1.867990   123Ap     1.868184  
     124Ap     1.876956    60App    1.880804    61App    1.901217  
     125Ap     1.911814   126Ap     1.917326   127Ap     1.939074  
     128Ap     1.952181   129Ap     1.968507    62App    1.978676  
     130Ap     1.991851   131Ap     1.998414   132Ap     2.013687  
     133Ap     2.045448   134Ap     2.102671    63App    2.173698  
      64App    2.203687   135Ap     2.206509    65App    2.211336  
     136Ap     2.235380   137Ap     2.260280   138Ap     2.286812  
     139Ap     2.311395   140Ap     2.387065   141Ap     2.409070  
     142Ap     2.444312    66App    2.547604   143Ap     2.553423  
      67App    2.603656   144Ap     2.650626    68App    2.689728  
     145Ap     2.752742   146Ap     2.802958   147Ap     2.835400  
     148Ap     2.880183    69App    2.884192   149Ap     2.907942  
     150Ap     2.936759   151Ap     2.980220    70App    2.992069  
      71App    3.002545   152Ap     3.033755   153Ap     3.043470  
     154Ap     3.056599    72App    3.065101    73App    3.140157  
      74App    3.158261   155Ap     3.161549    75App    3.186106  
     156Ap     3.209648   157Ap     3.243608   158Ap     3.277150  
      76App    3.282415   159Ap     3.285291    77App    3.297685  
      78App    3.299867   160Ap     3.308707    79App    3.327595  
     161Ap     3.335505    80App    3.351781   162Ap     3.363927  
     163Ap     3.418622   164Ap     3.437952   165Ap     3.473528  
      81App    3.486908    82App    3.521687   166Ap     3.553894  
     167Ap     3.568615   168Ap     3.588202    83App    3.592341  
      84App    3.629055   169Ap     3.644798    85App    3.658695  
     170Ap     3.663922   171Ap     3.694198    86App    3.735196  
     172Ap     3.748945   173Ap     3.802298    87App    3.822848  
     174Ap     3.876971    88App    3.901509   175Ap     3.930701  
      89App    3.932248   176Ap     3.942873    90App    4.018730  
     177Ap     4.031998    91App    4.042581   178Ap     4.050547  
     179Ap     4.094851   180Ap     4.123348    92App    4.124430  
     181Ap     4.154406    93App    4.179460    94App    4.206261  
     182Ap     4.211447    95App    4.215724   183Ap     4.226231  
      96App    4.239116   184Ap     4.239298   185Ap     4.271863  
      97App    4.287847   186Ap     4.307826    98App    4.347624  
     187Ap     4.357428    99App    4.387857   188Ap     4.428577  
     189Ap     4.432894   100App    4.454907   190Ap     4.468719  
     191Ap     4.507115   192Ap     4.532350   193Ap     4.563984  
     194Ap     4.578893   195Ap     4.606155   196Ap     4.628278  
     101App    4.671514   197Ap     4.715674   198Ap     4.821483  
     199Ap     4.867920   200Ap     4.919045   201Ap     4.939572  
     202Ap     4.945550   102App    4.964960   103App    4.980935  
     203Ap     4.993927   104App    5.017888   204Ap     5.028673  
     105App    5.046715   106App    5.073425   205Ap     5.112686  
     107App    5.143295   108App    5.201994   206Ap     5.243487  
     109App    5.271768   207Ap     5.274650   208Ap     5.333923  
     209Ap     5.385458   110App    5.393049   111App    5.402042  
     210Ap     5.457641   211Ap     5.499871   112App    5.515850  
     212Ap     5.556635   213Ap     5.568667   113App    5.571253  
     114App    5.611012   214Ap     5.635831   215Ap     5.675966  
     115App    5.744138   216Ap     5.780120   116App    5.795108  
     217Ap     5.819861   117App    5.851584   118App    5.866792  
     218Ap     5.892406   219Ap     5.941450   220Ap     5.992180  
     119App    6.012868   221Ap     6.036195   120App    6.085315  
     222Ap     6.107160   223Ap     6.148937   224Ap     6.171466  
     225Ap     6.319459   226Ap     6.442137   227Ap     6.604873  
     228Ap     6.735201   229Ap     6.818619   230Ap     6.969807  
     231Ap     7.051365   232Ap     7.125376   233Ap     7.164758  
     234Ap     7.320224   121App   10.032748   235Ap    10.041458  
     236Ap    10.088651   122App   10.089462   123App   10.089740  
     237Ap    10.089775   124App   10.093263   238Ap    10.100991  
     239Ap    10.113287   240Ap    10.119297   125App   12.569117  
     241Ap    12.572314   126App   12.576191   242Ap    12.604525  
     243Ap    12.638306   244Ap    16.945821   245Ap    24.419965  
     246Ap    24.737848   247Ap    34.016269   248Ap    34.084137  
     249Ap    34.534164   127App   84.024019   250Ap    84.032281  
     251Ap    84.093299   252Ap    88.130606   253Ap   288.925390  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391408401557

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988496254741221
    Two-Electron Energy =                 266.3919036571311949
    Total Energy =                       -243.6639140840155733



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:     0.5629

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g1 at Wed Mar 13 13:08:13 2019
Module time:
	user time   =      91.75 seconds =       1.53 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    5314.61 seconds =      88.58 minutes
	system time =      50.69 seconds =       0.84 minutes
	total time  =       1878 seconds =      31.30 minutes

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


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639140840155733 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392880532847912 [Eh]
	 Opposite-Spin Energy      =      -0.8067615765572712 [Eh]
	 Correlation Energy        =      -1.0460496298420625 [Eh]
	 Total Energy              =    -244.7099637138576327 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797626844282637 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681138918687254 [Eh]
	 SCS Correlation Energy    =      -1.0478765762969893 [Eh]
	 SCS Total Energy          =    -244.7117906603125732 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:08:17 2019
Module time:
	user time   =      10.53 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5325.14 seconds =      88.75 minutes
	system time =      51.03 seconds =       0.85 minutes
	total time  =       1882 seconds =      31.37 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70996371385763)

   ==> 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 13:08:17 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            5.303803432380    -0.312414803430     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13187  B =      0.00464  C =      0.00448 [cm^-1]
  Rotational constants: A =   3953.29828  B =    138.98761  C =    134.38515 [MHz]
  Nuclear repulsion =  293.456243999914250

  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 2.7798344692E-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:  -288.38077922989891   -2.88381e+02   2.50672e-01 
   @DF-RHF iter   1:  -424.95007760904616   -1.36569e+02   2.49206e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -414.55873565582101    1.03913e+01   2.08504e-01 DIIS
   @DF-RHF iter   3:  -504.99790214672487   -9.04392e+01   1.16681e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -437.35647839538115    6.76414e+01   9.20171e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter   5:  -390.48988808353965    4.68666e+01   1.54085e-01 DIIS
   @DF-RHF iter   6:  -477.53094965070932   -8.70411e+01   1.14376e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   7:  -478.91718217156483   -1.38623e+00   1.11936e-01 DIIS
   @DF-RHF iter   8:  -516.63798298934967   -3.77208e+01   8.17348e-02 DIIS
   @DF-RHF iter   9:  -519.48959896915756   -2.85162e+00   6.98097e-02 DIIS
   @DF-RHF iter  10:  -521.77988238199123   -2.29028e+00   6.06859e-02 DIIS
   @DF-RHF iter  11:  -531.96104820884148   -1.01812e+01   4.14843e-02 DIIS
   @DF-RHF iter  12:  -540.14264677289441   -8.18160e+00   7.49728e-03 DIIS
   @DF-RHF iter  13:  -540.18230419232680   -3.96574e-02   4.60488e-03 SOSCF, nmicro = 10
   @DF-RHF iter  14:  -540.22432212461194   -4.20179e-02   1.97416e-04 SOSCF, nmicro = 10
   @DF-RHF iter  15:  -540.22461038335234   -2.88259e-04   4.30870e-06 SOSCF, nmicro = 10
   @DF-RHF iter  16:  -540.22461047440834   -9.10560e-08   1.31735e-09 SOSCF, nmicro = 9
   @DF-RHF iter  17:  -540.22461047440822    1.13687e-13   2.31480e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.698281     2Ap   -15.682990     3Ap   -15.676537  
       4Ap   -11.494664     5Ap   -11.345760     6Ap    -7.551889  
       7Ap    -5.401199     8Ap    -5.399851     1App   -5.399648  
       9Ap    -2.094773    10Ap    -2.094367     2App   -2.094155  
       3App   -2.092760    11Ap    -2.092753    12Ap    -1.419364  
      13Ap    -1.280963    14Ap    -1.272746    15Ap    -1.030895  
      16Ap    -0.933255    17Ap    -0.873588    18Ap    -0.836050  
      19Ap    -0.761697    20Ap    -0.755626     4App   -0.722464  
      21Ap    -0.697467    22Ap    -0.692815     5App   -0.645958  
      23Ap    -0.623288     6App   -0.524714     7App   -0.483207  
      24Ap    -0.220820    25Ap    -0.216817     8App   -0.216133  

    Virtual:                                                              

      26Ap     0.083157     9App    0.111049    27Ap     0.117283  
      28Ap     0.153116    29Ap     0.169815    30Ap     0.178160  
      10App    0.207460    31Ap     0.213885    32Ap     0.234122  
      33Ap     0.299167    34Ap     0.324188    35Ap     0.421083  
      36Ap     0.428872    37Ap     0.472214    38Ap     0.568360  
      11App    0.573188    39Ap     0.598509    40Ap     0.625864  
      12App    0.637426    41Ap     0.651423    42Ap     0.664437  
      43Ap     0.681999    13App    0.713145    44Ap     0.713946  
      45Ap     0.737813    46Ap     0.764733    47Ap     0.774341  
      14App    0.776476    48Ap     0.778627    15App    0.778693  
      49Ap     0.793344    50Ap     0.815134    16App    0.820881  
      51Ap     0.846698    52Ap     0.848401    53Ap     0.871935  
      17App    0.916041    18App    0.944478    54Ap     0.946806  
      55Ap     0.989936    56Ap     0.993132    19App    1.038651  
      57Ap     1.045120    58Ap     1.097943    59Ap     1.209487  
      60Ap     1.224582    61Ap     1.301998    20App    1.326794  
      21App    1.386460    22App    1.405424    62Ap     1.405499  
      23App    1.483247    24App    1.507170    63Ap     1.513502  
      64Ap     1.536443    65Ap     1.624779    25App    1.717298  
      26App    1.776655    66Ap     1.844466    67Ap     1.890757  
      27App    1.951099    68Ap     1.986435    28App    1.993580  
      69Ap     2.028293    29App    2.043303    70Ap     2.056906  
      71Ap     2.082727    72Ap     2.110505    73Ap     2.112979  
      30App    2.172000    74Ap     2.202100    75Ap     2.218131  
      76Ap     2.270521    77Ap     2.378903    78Ap     2.442902  
      79Ap     2.525210    80Ap     2.527422    31App    2.530118  
      81Ap     2.604084    82Ap     2.679298    32App    2.702695  
      83Ap     2.735853    33App    2.756930    34App    2.786664  
      35App    2.885818    84Ap     2.905840    36App    3.031486  
      37App    3.079753    85Ap     3.174145    38App    3.218238  
      86Ap     3.244283    87Ap     3.275061    88Ap     3.289295  
      89Ap     3.363130    90Ap     3.445186    91Ap     3.488151  
      92Ap     3.538116    93Ap     3.920358    94Ap     3.977489  
      39App   19.311948    95Ap    19.321766    96Ap    19.402192  
      97Ap    56.550162  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.22461047440822

   => Energetics <=

    Nuclear Repulsion Energy =            293.4562439999142498
    One-Electron Energy =               -1430.7067195906656707
    Two-Electron Energy =                 597.0258651163431978
    Total Energy =                       -540.2246104744082231


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            5.303803432380    -0.312414803430     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13187  B =      0.00464  C =      0.00448 [cm^-1]
  Rotational constants: A =   3953.29828  B =    138.98761  C =    134.38515 [MHz]
  Nuclear repulsion =  293.456243999914250

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.4055179097E-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:  -540.36367537115029   -5.40364e+02   1.34238e-02 
   @DF-RHF iter   1:  -540.51583241515664   -1.52157e-01   4.51039e-04 
   @DF-RHF iter   2:  -540.51758727829815   -1.75486e-03   9.01816e-05 DIIS
   @DF-RHF iter   3:  -540.51774078490314   -1.53507e-04   3.63178e-05 DIIS
   @DF-RHF iter   4:  -540.51776134175702   -2.05569e-05   1.00813e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51776495286038   -3.61110e-06   1.19227e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.51776495286401   -3.63798e-12   9.00895e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.692830     2Ap   -15.678015     3Ap   -15.674273  
       4Ap   -11.488859     5Ap   -11.337680     6Ap    -7.575978  
       7Ap    -5.424659     8Ap    -5.423945     1App   -5.423830  
       9Ap    -2.118629    10Ap    -2.118392     2App   -2.118261  
       3App   -2.117455    11Ap    -2.117450    12Ap    -1.428759  
      13Ap    -1.291450    14Ap    -1.283542    15Ap    -1.037339  
      16Ap    -0.936709    17Ap    -0.870539    18Ap    -0.833166  
      19Ap    -0.758144    20Ap    -0.752224     4App   -0.720323  
      21Ap    -0.718465    22Ap    -0.688986     5App   -0.643762  
      23Ap    -0.621943     6App   -0.522130     7App   -0.481577  
      24Ap    -0.239858    25Ap    -0.235718     8App   -0.235049  

    Virtual:                                                              

      26Ap     0.007260    27Ap     0.036859    28Ap     0.056416  
      29Ap     0.079184     9App    0.083216    30Ap     0.083956  
      10App    0.096761    11App    0.106737    31Ap     0.110647  
      32Ap     0.112559    33Ap     0.117483    34Ap     0.139372  
      12App    0.147710    35Ap     0.149346    36Ap     0.159867  
      13App    0.168798    37Ap     0.182229    14App    0.188784  
      38Ap     0.197751    15App    0.201349    39Ap     0.202984  
      40Ap     0.217604    41Ap     0.225659    16App    0.230979  
      42Ap     0.243870    17App    0.250402    43Ap     0.253463  
      44Ap     0.259051    45Ap     0.266455    46Ap     0.275710  
      18App    0.277914    19App    0.284893    47Ap     0.290548  
      48Ap     0.298744    49Ap     0.312720    50Ap     0.317967  
      20App    0.318715    21App    0.319709    51Ap     0.323987  
      52Ap     0.339727    53Ap     0.345656    22App    0.350379  
      54Ap     0.356235    55Ap     0.368982    56Ap     0.375526  
      23App    0.382248    57Ap     0.398411    58Ap     0.410229  
      24App    0.412771    59Ap     0.416829    25App    0.422522  
      60Ap     0.426994    26App    0.434347    61Ap     0.447272  
      62Ap     0.454084    63Ap     0.458292    27App    0.464520  
      64Ap     0.469548    65Ap     0.490518    66Ap     0.498907  
      67Ap     0.501125    28App    0.502405    29App    0.513579  
      68Ap     0.520955    69Ap     0.523582    70Ap     0.528952  
      30App    0.540838    71Ap     0.551309    72Ap     0.557101  
      73Ap     0.562872    74Ap     0.573825    31App    0.576191  
      75Ap     0.597368    76Ap     0.613256    32App    0.614405  
      33App    0.618722    34App    0.626375    77Ap     0.632828  
      78Ap     0.643758    35App    0.652596    79Ap     0.661821  
      80Ap     0.670338    36App    0.677694    81Ap     0.680111  
      82Ap     0.696513    37App    0.714312    83Ap     0.736602  
      38App    0.754347    84Ap     0.755779    85Ap     0.784657  
      86Ap     0.810822    87Ap     0.823020    39App    0.838134  
      88Ap     0.851346    89Ap     0.859901    40App    0.867524  
      90Ap     0.873081    41App    0.891711    91Ap     0.897631  
      92Ap     0.907449    93Ap     0.926449    94Ap     0.951869  
      95Ap     0.959214    96Ap     0.996712    97Ap     1.007704  
      42App    1.027242    98Ap     1.053213    43App    1.062370  
      99Ap     1.074908   100Ap     1.081930    44App    1.093668  
     101Ap     1.099508   102Ap     1.108853   103Ap     1.137672  
     104Ap     1.155419    45App    1.157953    46App    1.166613  
     105Ap     1.189191    47App    1.197993    48App    1.225467  
     106Ap     1.228197   107Ap     1.240668    49App    1.266463  
     108Ap     1.273267    50App    1.278007   109Ap     1.278326  
      51App    1.279643   110Ap     1.291079    52App    1.292289  
     111Ap     1.304842    53App    1.307598   112Ap     1.313549  
     113Ap     1.339117    54App    1.353776   114Ap     1.387802  
      55App    1.396848   115Ap     1.400667   116Ap     1.402952  
     117Ap     1.452110   118Ap     1.476904    56App    1.479091  
     119Ap     1.481011   120Ap     1.522352   121Ap     1.537555  
     122Ap     1.571231    57App    1.593249   123Ap     1.602770  
     124Ap     1.607474    58App    1.609683   125Ap     1.642616  
      59App    1.653535   126Ap     1.671550   127Ap     1.698707  
     128Ap     1.720440   129Ap     1.727817   130Ap     1.738720  
      60App    1.741280   131Ap     1.784361    61App    1.785020  
      62App    1.820973   132Ap     1.835307    63App    1.922534  
     133Ap     1.926164    64App    1.929547   134Ap     1.951260  
      65App    1.954633   135Ap     1.978463    66App    1.999264  
     136Ap     2.010148   137Ap     2.036059   138Ap     2.053065  
      67App    2.087198   139Ap     2.093630   140Ap     2.100808  
     141Ap     2.118912   142Ap     2.154338   143Ap     2.206834  
      68App    2.283282   144Ap     2.366842   145Ap     2.412819  
     146Ap     2.493187   147Ap     2.513285   148Ap     2.550114  
      69App    2.649998   149Ap     2.663638    70App    2.706504  
     150Ap     2.757325    71App    2.799383   151Ap     2.852095  
     152Ap     2.904658   153Ap     2.936533    72App    2.985227  
     154Ap     2.986140   155Ap     3.019692   156Ap     3.042241  
      73App    3.093354   157Ap     3.093535    74App    3.106134  
     158Ap     3.137010   159Ap     3.147700   160Ap     3.163607  
      75App    3.171496    76App    3.241952    77App    3.260223  
     161Ap     3.267101    78App    3.295071   162Ap     3.313452  
     163Ap     3.346191   164Ap     3.380263    79App    3.387396  
     165Ap     3.389967    80App    3.401975    81App    3.404505  
     166Ap     3.418326    82App    3.429136   167Ap     3.437143  
      83App    3.457645   168Ap     3.464731   169Ap     3.524142  
     170Ap     3.541405   171Ap     3.587025    84App    3.587265  
      85App    3.622685    86App    3.638541    87App    3.639143  
     172Ap     3.639153    88App    3.643577   173Ap     3.643734  
     174Ap     3.654873   175Ap     3.656589   176Ap     3.680474  
     177Ap     3.683447   178Ap     3.697879    89App    3.699375  
      90App    3.732098   179Ap     3.761506    91App    3.764668  
     180Ap     3.769907   181Ap     3.800363    92App    3.851144  
     182Ap     3.861112   183Ap     3.904473    93App    3.929404  
     184Ap     3.980118    94App    4.000988   185Ap     4.033449  
      95App    4.044709   186Ap     4.048559    96App    4.122446  
     187Ap     4.136331    97App    4.146984   188Ap     4.156232  
     189Ap     4.206676   190Ap     4.237095    98App    4.238310  
      99App    4.281914   100App    4.305240   191Ap     4.316168  
     192Ap     4.330456   101App    4.330526   102App    4.340785  
     193Ap     4.344370   194Ap     4.376008   103App    4.393656  
     195Ap     4.415502   104App    4.451485   196Ap     4.459535  
     105App    4.496583   197Ap     4.531772   198Ap     4.537027  
     106App    4.558790   199Ap     4.579323   200Ap     4.608556  
     201Ap     4.638761   202Ap     4.672163   203Ap     4.686531  
     204Ap     4.714963   205Ap     4.737496   107App    4.775117  
     206Ap     4.823872   207Ap     4.893229   208Ap     4.925028  
     209Ap     4.980166   210Ap     5.020085   211Ap     5.042242  
     212Ap     5.053395   108App    5.073661   109App    5.078487  
     213Ap     5.106516   110App    5.120122   214Ap     5.135316  
     111App    5.156706   112App    5.181345   215Ap     5.222419  
     113App    5.247627   114App    5.307224   216Ap     5.348553  
     217Ap     5.374101   115App    5.378132   218Ap     5.440968  
     219Ap     5.489198   116App    5.499567   117App    5.505453  
     220Ap     5.564717   221Ap     5.606738   118App    5.624189  
     222Ap     5.663061   223Ap     5.670912   119App    5.672839  
     120App    5.718945   224Ap     5.739865   225Ap     5.783168  
     121App    5.847587   226Ap     5.884467   122App    5.898427  
     227Ap     5.927160   123App    5.952930   124App    5.973130  
     228Ap     5.994089   229Ap     6.049803   230Ap     6.104113  
     125App    6.122636   231Ap     6.142911   126App    6.192406  
     232Ap     6.213711   233Ap     6.257182   234Ap     6.273866  
     235Ap     6.427478   236Ap     6.555453   237Ap     6.713477  
     238Ap     6.839564   239Ap     6.926724   240Ap     7.079421  
     241Ap     7.157824   242Ap     7.234246   243Ap     7.267796  
     244Ap     7.427505   245Ap    24.526603   246Ap    24.840475  
     247Ap    34.117789   248Ap    34.195718   249Ap    34.641625  
     127App   35.388178   250Ap    35.395143   251Ap    35.446990  
     252Ap    43.662594   253Ap   118.847319  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.51776495286401

   => Energetics <=

    Nuclear Repulsion Energy =            293.4562439999142498
    One-Electron Energy =               -1430.7281448090104732
    Two-Electron Energy =                 596.7541358562322102
    Total Energy =                       -540.5177649528640131



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:   250.5684      Y:   -14.7595      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -259.3548      Y:    15.8067      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -8.7864      Y:     1.0472      Z:     0.0000     Total:     8.8486

  Dipole Moment: [D]
     X:   -22.3328      Y:     2.6617      Z:     0.0000     Total:    22.4909


*** tstop() called on g1 at Wed Mar 13 13:08:50 2019
Module time:
	user time   =     102.42 seconds =       1.71 minutes
	system time =       1.08 seconds =       0.02 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    5427.57 seconds =      90.46 minutes
	system time =      52.11 seconds =       0.87 minutes
	total time  =       1915 seconds =      31.92 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:08:50 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5177649528640131 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4526711380480883 [Eh]
	 Opposite-Spin Energy      =      -1.1893146670026333 [Eh]
	 Correlation Energy        =      -1.6419858050507217 [Eh]
	 Total Energy              =    -542.1597507579147077 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1508903793493628 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4271776004031600 [Eh]
	 SCS Correlation Energy    =      -1.5780679797525228 [Eh]
	 SCS Total Energy          =    -542.0958329326165313 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:08:54 2019
Module time:
	user time   =      13.97 seconds =       0.23 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5441.54 seconds =      90.69 minutes
	system time =      52.55 seconds =       0.88 minutes
	total time  =       1919 seconds =      31.98 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.15975075791471)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046219493302        0.000000000000        0.000000000000
        2     -542.159750757915      -71.241947091681      -71.241947091681

   => 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   -71.241947
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 13:08:55 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            5.403575472169    -0.305666464637     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13184  B =      0.00447  C =      0.00433 [cm^-1]
  Rotational constants: A =   3952.39660  B =    134.01164  C =    129.72678 [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 2.7798347542E-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:   -30.96054264169604   -3.09605e+01   2.42646e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -162.96951079374489   -1.32009e+02   2.73029e-01 
   @DF-RHF iter   2:  -290.15180999566621   -1.27182e+02   1.55090e-01 DIIS
   @DF-RHF iter   3:  -295.17677516897095   -5.02497e+00   3.28292e-02 DIIS
   @DF-RHF iter   4:  -296.67560985818699   -1.49883e+00   8.09486e-03 DIIS
   @DF-RHF iter   5:  -296.72322535953350   -4.76155e-02   1.53472e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72618948771020   -2.96413e-03   2.14889e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72619174153652   -2.25383e-06   3.37876e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72619174154255   -6.02540e-12   8.96555e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.436250     2Ap    -5.284775     3Ap    -5.284566  
       1App   -5.284524     4Ap    -1.978300     5Ap    -1.978243  
       2App   -1.978201     3App   -1.977978     6Ap    -1.977976  
       7Ap    -0.583095     4App   -0.104649     8Ap    -0.104577  
       9Ap    -0.103928  

    Virtual:                                                              

      10Ap     0.172285    11Ap     0.219362    12Ap     0.256450  
      13Ap     0.310139     5App    0.319239    14Ap     0.326158  
      15Ap     0.379502    16Ap     0.413025    17Ap     0.432447  
       6App    0.478481    18Ap     0.488610    19Ap     0.562349  
      20Ap     0.581788     7App    0.613646    21Ap     0.625421  
      22Ap     0.668903     8App    0.694755    23Ap     0.694924  
      24Ap     0.730852    25Ap     0.780665     9App    0.783399  
      10App    0.822936    26Ap     0.831620    27Ap     0.844991  
      28Ap     0.856765    29Ap     0.869699    11App    0.890521  
      30Ap     0.890548    12App    0.890760    31Ap     0.891485  
      32Ap     0.915648    13App    0.945180    33Ap     1.006401  
      34Ap     1.023551    35Ap     1.106369    36Ap     1.165861  
      37Ap     1.197297    38Ap     1.317279    39Ap     1.371757  
      14App    1.611104    40Ap     1.671664    41Ap     1.745575  
      42Ap     1.768048    43Ap     1.819114    44Ap     1.842054  
      45Ap     1.867349    46Ap     1.955631    47Ap     2.033953  
      15App    2.034159    16App    2.111229    17App    2.138685  
      48Ap     2.144367    49Ap     2.192349    18App    2.239052  
      50Ap     2.260279    19App    2.274104    51Ap     2.297121  
      20App    2.325636    21App    2.358161    52Ap     2.358332  
      53Ap     2.409905    54Ap     2.433437    55Ap     2.452386  
      22App    2.475947    56Ap     2.523264    23App    2.542279  
      57Ap     2.671578    58Ap     2.718103    59Ap     2.737917  
      24App    2.769223    60Ap     2.791489    61Ap     2.928963  
      25App    2.929727    26App    2.938340    62Ap     3.012432  
      63Ap     3.049896    64Ap     3.125027    27App    3.210996  
      65Ap     3.212812    66Ap     3.234460    67Ap     3.299325  
      68Ap     3.337640    69Ap     3.442014    70Ap     3.517278  
      28App    3.541270    71Ap     3.586894    72Ap     3.674006  
      73Ap     3.971700    29App    3.990742    30App    4.014059  
      31App    4.082551    32App    4.127642    33App    4.148091  
      34App    4.185848    35App    4.310340    74Ap     4.326953  
      75Ap     4.353771    36App    4.427736    76Ap     4.434019  
      37App    4.459888    77Ap     4.519098    78Ap     4.685835  
      79Ap     4.834634    80Ap     4.951213    81Ap     5.064029  
      82Ap     5.111482    38App    5.260531    83Ap     5.293836  
      84Ap     5.484742    85Ap     5.916958    86Ap     6.249818  
      87Ap     6.279178    88Ap     6.370585    89Ap     6.415810  
      39App   19.426783    90Ap    19.434768    91Ap    19.499129  
      92Ap    19.523714    93Ap    19.759674    94Ap    26.758908  
      95Ap    26.890770    96Ap    26.983868    97Ap    56.660779  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72619174154255

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2982580345537826
    Two-Electron Energy =                 228.5720662930112042
    Total Energy =                       -296.7261917415426069


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            5.403575472169    -0.305666464637     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13184  B =      0.00447  C =      0.00433 [cm^-1]
  Rotational constants: A =   3952.39660  B =    134.01164  C =    129.72678 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.4260733101E-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:  -296.73070096815525   -2.96731e+02   1.22494e-03 
   @DF-RHF iter   1:  -296.74245647772045   -1.17555e-02   1.60805e-04 
   @DF-RHF iter   2:  -296.74349074077111   -1.03426e-03   4.92136e-05 DIIS
   @DF-RHF iter   3:  -296.74362869174860   -1.37951e-04   1.01361e-05 DIIS
   @DF-RHF iter   4:  -296.74363194553177   -3.25378e-06   3.81408e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74363238517333   -4.39642e-07   1.96746e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74363238517378   -4.54747e-13   1.81632e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464743     2Ap    -5.312928     1App   -5.312928  
       3Ap    -5.312927     4Ap    -2.006828     5Ap    -2.006826  
       2App   -2.006826     6Ap    -2.006824     3App   -2.006824  
       7Ap    -0.607788     4App   -0.126179     8Ap    -0.126170  
       9Ap    -0.126136  

    Virtual:                                                              

      10Ap     0.118613    11Ap     0.148961    12Ap     0.172550  
       5App    0.182702    13Ap     0.187139    14Ap     0.189493  
      15Ap     0.205566     6App    0.210217    16Ap     0.228038  
      17Ap     0.232167    18Ap     0.251372     7App    0.256465  
      19Ap     0.277548    20Ap     0.290541     8App    0.292488  
      21Ap     0.304950    22Ap     0.312531    23Ap     0.316251  
       9App    0.324378    10App    0.332083    24Ap     0.341149  
      11App    0.354102    12App    0.357081    25Ap     0.360150  
      26Ap     0.367735    27Ap     0.371560    28Ap     0.373505  
      29Ap     0.383999    30Ap     0.409173    13App    0.411499  
      31Ap     0.413153    14App    0.421181    32Ap     0.425113  
      15App    0.436006    33Ap     0.436980    34Ap     0.452198  
      16App    0.462446    35Ap     0.466804    36Ap     0.480027  
      17App    0.491399    37Ap     0.491936    38Ap     0.498198  
      39Ap     0.515030    18App    0.521939    40Ap     0.532989  
      19App    0.536968    41Ap     0.546367    42Ap     0.555673  
      20App    0.560467    43Ap     0.561235    21App    0.569296  
      44Ap     0.584528    45Ap     0.600625    46Ap     0.608305  
      22App    0.614642    47Ap     0.620428    48Ap     0.636649  
      49Ap     0.651236    50Ap     0.661252    23App    0.662003  
      51Ap     0.662546    24App    0.668155    52Ap     0.683376  
      53Ap     0.699900    54Ap     0.711047    25App    0.712504  
      55Ap     0.720178    26App    0.723110    56Ap     0.725914  
      27App    0.726495    28App    0.743145    29App    0.745274  
      57Ap     0.747767    58Ap     0.754936    30App    0.766618  
      59Ap     0.784597    60Ap     0.788707    61Ap     0.798988  
      31App    0.804617    62Ap     0.824802    63Ap     0.838887  
      64Ap     0.846904    65Ap     0.855302    66Ap     0.865445  
      67Ap     0.876588    32App    0.885511    68Ap     0.892165  
      33App    0.903579    69Ap     0.937661    34App    0.946695  
      70Ap     0.972916    71Ap     0.986985    35App    1.005215  
      72Ap     1.008599    73Ap     1.037333    74Ap     1.060571  
      75Ap     1.087372    76Ap     1.106043    77Ap     1.124537  
      36App    1.139078    78Ap     1.143847    79Ap     1.211266  
      80Ap     1.270320    81Ap     1.318232    37App    1.328006  
      82Ap     1.368933    83Ap     1.383155    38App    1.386853  
      84Ap     1.387240    39App    1.387634    40App    1.390600  
      85Ap     1.395836    41App    1.397818    86Ap     1.409083  
      42App    1.418459    87Ap     1.422872    88Ap     1.436340  
      43App    1.468471    89Ap     1.469267    90Ap     1.486589  
      44App    1.487158    91Ap     1.491926    92Ap     1.497713  
      45App    1.501675    93Ap     1.518427    46App    1.533555  
      94Ap     1.537311    95Ap     1.579633    47App    1.591850  
      96Ap     1.598144    97Ap     1.599885    48App    1.626937  
      98Ap     1.636830    99Ap     1.657220    49App    1.659890  
     100Ap     1.663646    50App    1.682674   101Ap     1.691521  
      51App    1.700642   102Ap     1.704182   103Ap     1.711700  
     104Ap     1.721878    52App    1.722765   105Ap     1.734158  
     106Ap     1.748979   107Ap     1.770147    53App    1.773179  
      54App    1.803412   108Ap     1.814166   109Ap     1.831111  
     110Ap     1.845096   111Ap     1.866108    55App    1.892936  
     112Ap     1.893053   113Ap     1.906719   114Ap     1.926514  
      56App    1.939589   115Ap     1.950057   116Ap     2.025086  
      57App    2.028985    58App    2.032931   117Ap     2.038441  
      59App    2.042192   118Ap     2.079001   119Ap     2.087380  
     120Ap     2.125104   121Ap     2.154930    60App    2.163360  
     122Ap     2.176746   123Ap     2.230701    61App    2.231884  
      62App    2.260294   124Ap     2.264155   125Ap     2.379335  
     126Ap     2.403843    63App    2.464395    64App    2.478303  
     127Ap     2.479677   128Ap     2.501791   129Ap     2.555599  
     130Ap     2.589353   131Ap     2.602594    65App    2.686453  
     132Ap     2.702455    66App    2.771605   133Ap     2.791553  
     134Ap     2.881056   135Ap     2.953779   136Ap     2.983273  
     137Ap     3.140429   138Ap     3.182136   139Ap     3.203604  
     140Ap     3.328874   141Ap     3.339650   142Ap     3.546612  
     143Ap     3.595154    67App    3.725108   144Ap     3.745493  
      68App    3.749188   145Ap     3.749254    69App    3.749519  
     146Ap     3.753661    70App    3.753886   147Ap     3.769774  
      71App    3.799772   148Ap     3.812027    72App    3.840263  
      73App    3.909039    74App    3.927862   149Ap     3.939419  
      75App    3.949080    76App    3.964134   150Ap     4.007390  
      77App    4.025273   151Ap     4.028529   152Ap     4.111482  
      78App    4.114758    79App    4.122793   153Ap     4.141860  
     154Ap     4.157473   155Ap     4.222296   156Ap     4.236781  
      80App    4.271969   157Ap     4.298070    81App    4.326600  
     158Ap     4.327407   159Ap     4.339300   160Ap     4.399942  
      82App    4.415516    83App    4.456248   161Ap     4.457706  
      84App    4.480734   162Ap     4.500824   163Ap     4.540378  
      85App    4.570527   164Ap     4.584618   165Ap     4.644970  
     166Ap     4.669600    86App    4.675735   167Ap     4.683713  
      87App    4.685864    88App    4.709112   168Ap     4.731301  
      89App    4.734766   169Ap     4.756191    90App    4.768794  
      91App    4.788347   170Ap     4.804048   171Ap     4.810306  
     172Ap     4.833802   173Ap     4.865846    92App    4.867333  
     174Ap     4.876529    93App    4.877428    94App    4.907604  
      95App    4.924277   175Ap     4.929279   176Ap     4.943929  
      96App    4.944689    97App    4.961964   177Ap     4.962151  
      98App    4.971987   178Ap     4.972161    99App    4.999071  
     179Ap     5.015549   180Ap     5.018621   181Ap     5.047313  
     182Ap     5.067416   183Ap     5.095625   100App    5.107933  
     184Ap     5.116698   101App    5.127028   185Ap     5.182308  
     186Ap     5.201498   102App    5.211580   187Ap     5.267048  
     188Ap     5.271738   189Ap     5.324468   103App    5.326563  
     190Ap     5.366183   191Ap     5.409840   192Ap     5.479351  
     193Ap     5.499025   194Ap     5.531197   104App    5.533011  
     195Ap     5.574635   196Ap     5.586642   197Ap     5.642065  
     198Ap     5.718529   199Ap     5.824126   200Ap     5.871573  
     201Ap     5.893684   202Ap     5.958003   203Ap     5.964893  
     105App    6.019320   204Ap     6.096447   106App    6.130336  
     205Ap     6.242635   206Ap     6.258981   107App    6.268835  
     108App    6.354555   207Ap     6.402696   109App    6.405347  
     110App    6.488576   208Ap     6.505963   111App    6.512593  
     112App    6.554829   209Ap     6.586302   113App    6.635168  
     210Ap     6.664009   114App    6.793706   211Ap     6.796663  
     115App    6.829602   212Ap     6.840425   213Ap     6.976494  
     214Ap     7.014469   116App    7.102481   215Ap     7.165117  
     216Ap     7.177519   117App    7.236954   118App    7.329364  
     217Ap     7.340073   119App    7.384282   120App    7.426297  
     121App    7.450014   122App    7.455212   218Ap     7.500898  
     123App    7.553559   124App    7.599565   219Ap     7.631489  
     220Ap     7.705753   125App    7.796216   221Ap     7.870711  
     126App    7.939775   222Ap     7.983660   223Ap     8.000613  
     224Ap     8.096221   225Ap     8.138950   226Ap     8.212389  
     227Ap     8.379028   228Ap     8.416287   229Ap     8.717020  
     230Ap     8.753788   231Ap     8.872865   232Ap     8.883996  
     233Ap     8.974524   234Ap     9.463032   235Ap     9.504582  
     236Ap     9.548158   237Ap     9.634225   238Ap     9.844270  
     239Ap     9.884144   240Ap    11.527398   241Ap    11.708454  
     242Ap    14.976966   243Ap    15.033591   244Ap    15.389460  
     127App   35.498986   245Ap    35.505310   246Ap    35.554226  
     247Ap    43.764035   248Ap    67.414726   249Ap    67.607958  
     250Ap    94.723845   251Ap    94.817997   252Ap    95.279353  
     253Ap   118.956080  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74363238517378

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6394152663834802
    Two-Electron Energy =                 227.8957828812096693
    Total Energy =                       -296.7436323851737825



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:   255.2819      Y:   -14.4406      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -265.4955      Y:    15.0181      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -10.2136      Y:     0.5775      Z:     0.0000     Total:    10.2299

  Dipole Moment: [D]
     X:   -25.9604      Y:     1.4678      Z:     0.0000     Total:    26.0018


*** tstop() called on g1 at Wed Mar 13 13:09:23 2019
Module time:
	user time   =      86.74 seconds =       1.45 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =    5528.68 seconds =      92.14 minutes
	system time =      53.07 seconds =       0.88 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: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7436323851737825 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2118175032004631 [Eh]
	 Opposite-Spin Energy      =      -0.3806786694677535 [Eh]
	 Correlation Energy        =      -0.5924961726682166 [Eh]
	 Total Energy              =    -297.3361285578420166 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706058344001544 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4568144033613042 [Eh]
	 SCS Correlation Energy    =      -0.5274202377614585 [Eh]
	 SCS Total Energy          =    -297.2710526229352581 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:09:26 2019
Module time:
	user time   =       9.76 seconds =       0.16 minutes
	system time =       0.26 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    5538.44 seconds =      92.31 minutes
	system time =      53.33 seconds =       0.89 minutes
	total time  =       1951 seconds =      32.52 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33612855784202)

       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)           5.403575472169    -0.305666464637     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13184  B =      0.00447  C =      0.00433 [cm^-1]
  Rotational constants: A =   3952.39660  B =    134.01164  C =    129.72678 [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 2.7798347542E-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:  -241.09126938826111   -2.41091e+02   8.26428e-02 
   @DF-RHF iter   1:  -243.22961183746770   -2.13834e+00   1.04186e-02 
   @DF-RHF iter   2:  -243.36108574265802   -1.31474e-01   4.30386e-03 DIIS
   @DF-RHF iter   3:  -243.38498557232529   -2.38998e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38725374432300   -2.26817e-03   2.55723e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38743023561423   -1.76491e-04   8.29897e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38743023746048   -1.84625e-09   4.56592e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793839     2Ap   -15.792128     3Ap   -15.791974  
       4Ap   -11.601079     5Ap   -11.447497     6Ap    -1.525458  
       7Ap    -1.389835     8Ap    -1.375724     9Ap    -1.136072  
      10Ap    -1.037862    11Ap    -0.979946    12Ap    -0.940645  
      13Ap    -0.865168    14Ap    -0.861586     1App   -0.827967  
      15Ap    -0.801279     2App   -0.746793    16Ap    -0.727886  
       3App   -0.623848     4App   -0.594408  

    Virtual:                                                              

      17Ap    -0.024980     5App    0.006779    18Ap     0.009932  
      19Ap     0.026138    20Ap     0.052074    21Ap     0.077265  
      22Ap     0.084044    23Ap     0.114441     6App    0.116608  
      24Ap     0.119360     7App    0.159254    25Ap     0.161066  
      26Ap     0.168500    27Ap     0.212741    28Ap     0.225758  
      29Ap     0.314234    30Ap     0.327341    31Ap     0.368901  
       8App    0.470432    32Ap     0.496738    33Ap     0.520122  
       9App    0.533821    34Ap     0.545091    35Ap     0.565780  
      36Ap     0.574958    37Ap     0.696957    38Ap     0.704265  
      10App    0.723510    39Ap     0.725225    40Ap     0.742811  
      41Ap     0.775740    42Ap     0.786752    11App    0.817743  
      12App    0.839296    43Ap     0.857121    44Ap     0.882334  
      45Ap     0.904067    13App    0.927027    46Ap     0.930219  
      47Ap     0.944739    14App    0.973995    48Ap     0.975582  
      15App    0.976643    49Ap     0.976889    50Ap     1.002893  
      16App    1.077923    51Ap     1.083785    52Ap     1.097335  
      53Ap     1.111524    54Ap     1.147874    55Ap     1.195248  
      17App    1.219699    18App    1.288363    56Ap     1.297469  
      19App    1.300198    20App    1.378071    21App    1.397827  
      57Ap     1.404766    58Ap     1.434206    59Ap     1.517956  
      22App    1.618360    23App    1.666595    60Ap     1.743845  
      61Ap     1.785972    24App    1.849556    62Ap     1.882413  
      25App    1.891281    63Ap     1.927511    26App    1.939909  
      64Ap     1.951956    65Ap     1.975894    66Ap     2.001005  
      67Ap     2.012979    27App    2.066014    68Ap     2.093613  
      69Ap     2.106425    70Ap     2.164346    71Ap     2.270733  
      72Ap     2.332435    73Ap     2.415185    28App    2.423638  
      74Ap     2.431828    75Ap     2.500734    76Ap     2.568954  
      29App    2.595263    77Ap     2.631326    30App    2.652806  
      31App    2.686292    32App    2.778289    78Ap     2.802654  
      33App    2.927557    34App    2.972891    79Ap     3.068704  
      35App    3.115651    80Ap     3.138232    81Ap     3.167270  
      82Ap     3.182290    83Ap     3.258175    84Ap     3.338983  
      85Ap     3.386493    86Ap     3.425807    87Ap     3.809758  
      88Ap     3.873587    36App    7.726208    89Ap     7.729601  
      90Ap     7.759346    91Ap     9.159123    37App   10.157545  
      92Ap    10.157921    38App   10.158061    93Ap    10.158123  
      94Ap    10.165260    39App   53.940593    95Ap    53.954348  
      96Ap    54.079951    97Ap   128.361213  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38743023746048

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9389369546108810
    Two-Electron Energy =                 266.1084748328230489
    Total Energy =                       -243.3874302374604781


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           5.403575472169    -0.305666464637     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13184  B =      0.00447  C =      0.00433 [cm^-1]
  Rotational constants: A =   3952.39660  B =    134.01164  C =    129.72678 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.4260733101E-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:  -243.52203299498441   -2.43522e+02   1.33662e-02 
   @DF-RHF iter   1:  -243.66290298921285   -1.40870e-01   4.22620e-04 
   @DF-RHF iter   2:  -243.66383896441027   -9.35975e-04   7.53577e-05 DIIS
   @DF-RHF iter   3:  -243.66390266995637   -6.37055e-05   2.76066e-05 DIIS
   @DF-RHF iter   4:  -243.66391214732806   -9.47737e-06   7.09756e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391317066100   -1.02333e-06   1.55049e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391317066061    3.97904e-13   7.18517e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789515     2Ap   -15.789431     3Ap   -15.787252  
       4Ap   -11.595726     5Ap   -11.440121     6Ap    -1.535204  
       7Ap    -1.400466     8Ap    -1.387147     9Ap    -1.142972  
      10Ap    -1.041995    11Ap    -0.976962    12Ap    -0.938346  
      13Ap    -0.861700    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797591     2App   -0.745550    16Ap    -0.727184  
       3App   -0.622279     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084953    18Ap    -0.058849    19Ap    -0.054713  
       5App   -0.040427    20Ap    -0.032430    21Ap    -0.026243  
      22Ap    -0.011966     6App   -0.011768    23Ap    -0.010877  
      24Ap     0.008925     7App    0.018700    25Ap     0.034956  
      26Ap     0.038190    27Ap     0.046480     8App    0.049687  
      28Ap     0.059894     9App    0.061119    10App    0.069057  
      29Ap     0.073899    30Ap     0.093689    31Ap     0.097284  
      11App    0.103122    12App    0.118010    32Ap     0.120256  
      13App    0.122088    33Ap     0.124669    34Ap     0.134475  
      35Ap     0.139157    14App    0.139330    36Ap     0.148105  
      37Ap     0.152947    15App    0.161315    38Ap     0.165009  
      39Ap     0.174361    40Ap     0.177889    16App    0.185586  
      41Ap     0.190960    17App    0.201096    42Ap     0.205483  
      43Ap     0.216427    44Ap     0.224647    18App    0.224974  
      45Ap     0.236380    46Ap     0.245946    47Ap     0.252552  
      19App    0.255787    48Ap     0.260763    49Ap     0.279712  
      20App    0.282764    50Ap     0.288686    51Ap     0.301179  
      21App    0.316493    52Ap     0.316601    53Ap     0.323823  
      22App    0.329729    54Ap     0.335192    23App    0.336888  
      55Ap     0.353250    56Ap     0.364233    57Ap     0.372159  
      58Ap     0.383231    59Ap     0.395124    24App    0.395849  
      60Ap     0.405932    25App    0.408428    61Ap     0.424416  
      62Ap     0.426644    63Ap     0.431131    64Ap     0.439572  
      26App    0.441226    65Ap     0.455983    66Ap     0.469774  
      27App    0.473267    67Ap     0.479411    68Ap     0.512864  
      28App    0.524818    69Ap     0.526114    29App    0.542181  
      30App    0.557364    70Ap     0.561248    71Ap     0.572826  
      31App    0.584263    72Ap     0.592468    32App    0.607133  
      33App    0.614764    73Ap     0.616969    74Ap     0.619602  
      34App    0.626431    75Ap     0.634208    76Ap     0.647652  
      35App    0.654691    77Ap     0.668113    78Ap     0.684655  
      79Ap     0.691657    80Ap     0.711251    81Ap     0.724339  
      36App    0.738870    82Ap     0.759330    37App    0.765984  
      83Ap     0.766784    84Ap     0.774483    38App    0.785398  
      85Ap     0.792770    86Ap     0.808811    87Ap     0.839157  
      88Ap     0.857767    89Ap     0.886887    90Ap     0.893252  
      39App    0.927255    91Ap     0.952559    40App    0.961386  
      92Ap     0.965867    93Ap     0.971919    41App    0.988325  
      94Ap     0.989450    95Ap     1.002286    96Ap     1.023266  
      97Ap     1.041832    42App    1.056765    43App    1.065763  
      98Ap     1.079880    44App    1.088951    99Ap     1.112624  
      45App    1.118536   100Ap     1.124947   101Ap     1.158341  
      46App    1.167570   102Ap     1.182400    47App    1.204533  
     103Ap     1.212594    48App    1.244517   104Ap     1.247895  
     105Ap     1.286854    49App    1.287792   106Ap     1.299850  
     107Ap     1.336647   108Ap     1.369494    50App    1.370394  
     109Ap     1.377627   110Ap     1.414144   111Ap     1.439258  
     112Ap     1.461856   113Ap     1.491082    51App    1.505607  
     114Ap     1.527720    52App    1.550654   115Ap     1.569470  
     116Ap     1.599591   117Ap     1.619345   118Ap     1.635097  
      53App    1.640256   119Ap     1.671758    54App    1.678133  
      55App    1.715377   120Ap     1.732266   121Ap     1.847797  
      56App    1.848816    57App    1.858833   122Ap     1.864256  
      58App    1.869054    59App    1.869761   123Ap     1.869937  
     124Ap     1.875772    60App    1.880195    61App    1.899307  
     125Ap     1.908078   126Ap     1.913959   127Ap     1.938180  
     128Ap     1.949670   129Ap     1.963919    62App    1.978647  
     130Ap     1.991601   131Ap     1.996532   132Ap     2.013294  
     133Ap     2.044781   134Ap     2.102621    63App    2.173967  
      64App    2.205490   135Ap     2.207744    65App    2.212009  
     136Ap     2.232383   137Ap     2.256083   138Ap     2.285264  
     139Ap     2.309650   140Ap     2.386967   141Ap     2.408691  
     142Ap     2.444108    66App    2.547432   143Ap     2.551615  
      67App    2.603384   144Ap     2.649558    68App    2.689611  
     145Ap     2.751074   146Ap     2.802869   147Ap     2.834294  
     148Ap     2.879698    69App    2.884121   149Ap     2.907065  
     150Ap     2.935424   151Ap     2.980142    70App    2.992040  
      71App    3.002455   152Ap     3.033431   153Ap     3.043089  
     154Ap     3.056389    72App    3.064993    73App    3.139929  
      74App    3.158218   155Ap     3.161318    75App    3.186093  
     156Ap     3.208881   157Ap     3.242515   158Ap     3.276834  
      76App    3.282303   159Ap     3.285139    77App    3.297432  
      78App    3.299695   160Ap     3.307070    79App    3.327353  
     161Ap     3.334442    80App    3.351667   162Ap     3.363521  
     163Ap     3.418554   164Ap     3.437772   165Ap     3.472670  
      81App    3.486876    82App    3.521665   166Ap     3.553792  
     167Ap     3.568133   168Ap     3.587992    83App    3.592060  
      84App    3.629034   169Ap     3.644078    85App    3.658504  
     170Ap     3.663732   171Ap     3.693817    86App    3.735197  
     172Ap     3.748840   173Ap     3.802028    87App    3.822783  
     174Ap     3.876898    88App    3.901494   175Ap     3.930467  
      89App    3.932238   176Ap     3.942789    90App    4.018658  
     177Ap     4.031899    91App    4.042565   178Ap     4.050445  
     179Ap     4.094328   180Ap     4.120681    92App    4.124414  
     181Ap     4.149335    93App    4.179435    94App    4.206259  
     182Ap     4.210541    95App    4.215669   183Ap     4.225553  
     184Ap     4.238647    96App    4.239099   185Ap     4.271699  
      97App    4.287825   186Ap     4.307477    98App    4.347285  
     187Ap     4.357445    99App    4.387731   188Ap     4.428440  
     189Ap     4.432606   100App    4.454777   190Ap     4.468251  
     191Ap     4.506828   192Ap     4.532051   193Ap     4.563622  
     194Ap     4.578576   195Ap     4.605920   196Ap     4.628059  
     101App    4.671439   197Ap     4.715301   198Ap     4.821446  
     199Ap     4.867823   200Ap     4.918989   201Ap     4.939485  
     202Ap     4.945323   102App    4.964746   103App    4.980925  
     203Ap     4.993934   104App    5.017579   204Ap     5.028487  
     105App    5.046020   106App    5.073323   205Ap     5.112546  
     107App    5.143103   108App    5.201980   206Ap     5.243266  
     109App    5.271650   207Ap     5.274351   208Ap     5.333889  
     209Ap     5.385326   110App    5.393029   111App    5.401721  
     210Ap     5.457426   211Ap     5.499392   112App    5.515846  
     212Ap     5.556353   213Ap     5.568265   113App    5.571225  
     114App    5.610904   214Ap     5.635654   215Ap     5.675812  
     115App    5.744129   216Ap     5.779321   116App    5.795089  
     217Ap     5.819530   117App    5.851498   118App    5.866763  
     218Ap     5.891805   219Ap     5.941401   220Ap     5.991666  
     119App    6.012864   221Ap     6.035578   120App    6.085294  
     222Ap     6.106816   223Ap     6.148743   224Ap     6.171291  
     225Ap     6.319046   226Ap     6.442071   227Ap     6.604534  
     228Ap     6.735135   229Ap     6.818228   230Ap     6.969739  
     231Ap     7.050855   232Ap     7.125133   233Ap     7.164249  
     234Ap     7.320143   121App   10.034586   235Ap    10.042267  
     236Ap    10.089702   122App   10.091465   123App   10.091767  
     237Ap    10.091790   124App   10.094377   238Ap    10.100550  
     239Ap    10.109349   240Ap    10.120103   125App   12.570953  
     241Ap    12.573604   126App   12.577593   242Ap    12.602037  
     243Ap    12.635801   244Ap    16.937926   245Ap    24.419137  
     246Ap    24.737562   247Ap    34.015705   248Ap    34.082895  
     249Ap    34.531559   127App   84.025833   250Ap    84.033273  
     251Ap    84.090638   252Ap    88.120826   253Ap   288.918819  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391317066061

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988527511937946
    Two-Electron Energy =                 266.3919076962058625
    Total Energy =                       -243.6639131706605781



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:     0.5629

  Dipole Moment: [D]
     X:     0.0248      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g1 at Wed Mar 13 13:10:25 2019
Module time:
	user time   =      88.87 seconds =       1.48 minutes
	system time =       0.72 seconds =       0.01 minutes
	total time  =         59 seconds =       0.98 minutes
Total time:
	user time   =    5627.32 seconds =      93.79 minutes
	system time =      54.05 seconds =       0.90 minutes
	total time  =       2010 seconds =      33.50 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:10:25 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639131706606065 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392859537537940 [Eh]
	 Opposite-Spin Energy      =      -0.8067535499861365 [Eh]
	 Correlation Energy        =      -1.0460395037399304 [Eh]
	 Total Energy              =    -244.7099526744005402 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797619845845980 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681042599833637 [Eh]
	 SCS Correlation Energy    =      -1.0478662445679616 [Eh]
	 SCS Total Energy          =    -244.7117794152285626 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:10:29 2019
Module time:
	user time   =      10.55 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5637.87 seconds =      93.96 minutes
	system time =      54.40 seconds =       0.91 minutes
	total time  =       2014 seconds =      33.57 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70995267440054)

   ==> 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 13:10:29 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 = 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            5.403575472169    -0.305666464637     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13184  B =      0.00447  C =      0.00433 [cm^-1]
  Rotational constants: A =   3952.39660  B =    134.01164  C =    129.72678 [MHz]
  Nuclear repulsion =  291.646247139209720

  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 2.7798347542E-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:  -288.40723195410499   -2.88407e+02   2.48926e-01 
   @DF-RHF iter   1:  -424.42518808345352   -1.36018e+02   2.49136e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -414.22411183582216    1.02011e+01   2.05575e-01 DIIS
   @DF-RHF iter   3:  -504.92260780375040   -9.06985e+01   1.17476e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -436.58177651036988    6.83408e+01   9.01068e-02 DIIS
   @DF-RHF iter   5:  -389.02301924472749    4.75588e+01   1.54700e-01 DIIS
   @DF-RHF iter   6:  -423.74654635171134   -3.47235e+01   1.41421e-01 DIIS
   @DF-RHF iter   7:  -424.10454550494160   -3.57999e-01   1.40862e-01 DIIS
   @DF-RHF iter   8:  -452.06636869337700   -2.79618e+01   1.29449e-01 DIIS
   @DF-RHF iter   9:  -452.63596487789169   -5.69596e-01   1.28654e-01 DIIS
   @DF-RHF iter  10:  -477.97419717240814   -2.53382e+01   1.14539e-01 DIIS
   @DF-RHF iter  11:  -478.66775623491486   -6.93559e-01   1.12691e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter  12:  -479.21791198538443   -5.50156e-01   1.11688e-01 DIIS
   @DF-RHF iter  13:  -500.43558186681207   -2.12177e+01   9.35757e-02 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter  14:  -501.66335935988599   -1.22778e+00   9.07537e-02 DIIS
   @DF-RHF iter  15:  -518.18250302508591   -1.65191e+01   7.50596e-02 DIIS
   @DF-RHF iter  16:  -520.75730500480586   -2.57480e+00   6.36185e-02 DIIS
   @DF-RHF iter  17:  -522.88809443019159   -2.13079e+00   5.64406e-02 DIIS
   @DF-RHF iter  18:  -532.13103338117321   -9.24294e+00   3.76846e-02 DIIS
   @DF-RHF iter  19:  -540.11962793702355   -7.98859e+00   7.87014e-03 DIIS
   @DF-RHF iter  20:  -540.18119349915662   -6.15656e-02   4.68956e-03 SOSCF, nmicro = 10
   @DF-RHF iter  21:  -540.22171025662522   -4.05168e-02   1.76210e-04 SOSCF, nmicro = 10
   @DF-RHF iter  22:  -540.22195372349813   -2.43467e-04   3.74874e-06 SOSCF, nmicro = 10
   @DF-RHF iter  23:  -540.22195378847789   -6.49798e-08   9.17196e-10 SOSCF, nmicro = 9
   @DF-RHF iter  24:  -540.22195378847789    0.00000e+00   2.16495e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.700293     2Ap   -15.685422     3Ap   -15.679539  
       4Ap   -11.497110     5Ap   -11.347913     6Ap    -7.548869  
       7Ap    -5.398135     8Ap    -5.396842     1App   -5.396663  
       9Ap    -2.091701    10Ap    -2.091307     2App   -2.091121  
       3App   -2.089783    11Ap    -2.089777    12Ap    -1.421776  
      13Ap    -1.283504    14Ap    -1.275028    15Ap    -1.033226  
      16Ap    -0.935602    17Ap    -0.875985    18Ap    -0.838354  
      19Ap    -0.764006    20Ap    -0.758039     4App   -0.724834  
      21Ap    -0.696053    22Ap    -0.693831     5App   -0.648080  
      23Ap    -0.625569     6App   -0.526804     7App   -0.485879  
      24Ap    -0.217737    25Ap    -0.214016     8App   -0.213392  

    Virtual:                                                              

      26Ap     0.081451     9App    0.108734    27Ap     0.115615  
      28Ap     0.150919    29Ap     0.165723    30Ap     0.176181  
      10App    0.205718    31Ap     0.211820    32Ap     0.231587  
      33Ap     0.295816    34Ap     0.322039    35Ap     0.418774  
      36Ap     0.426489    37Ap     0.469971    38Ap     0.568353  
      11App    0.571036    39Ap     0.596416    40Ap     0.623356  
      12App    0.635204    41Ap     0.649078    42Ap     0.662244  
      43Ap     0.679877    13App    0.715775    44Ap     0.715776  
      45Ap     0.734079    46Ap     0.768285    47Ap     0.777461  
      14App    0.779358    48Ap     0.781442    15App    0.781494  
      49Ap     0.791365    50Ap     0.812539    16App    0.818895  
      51Ap     0.842991    52Ap     0.845950    53Ap     0.869946  
      17App    0.914018    18App    0.942191    54Ap     0.942895  
      55Ap     0.986628    56Ap     0.987365    19App    1.035920  
      57Ap     1.042569    58Ap     1.086270    59Ap     1.206585  
      60Ap     1.221526    61Ap     1.299564    20App    1.324339  
      21App    1.384545    62Ap     1.402817    22App    1.403003  
      23App    1.480887    24App    1.504520    63Ap     1.510973  
      64Ap     1.534104    65Ap     1.621949    25App    1.715299  
      26App    1.774019    66Ap     1.842317    67Ap     1.888302  
      27App    1.948918    68Ap     1.984084    28App    1.991395  
      69Ap     2.026093    29App    2.041040    70Ap     2.054521  
      71Ap     2.080276    72Ap     2.108074    73Ap     2.110727  
      30App    2.169566    74Ap     2.199697    75Ap     2.215065  
      76Ap     2.268108    77Ap     2.376225    78Ap     2.440100  
      79Ap     2.522630    80Ap     2.525242    31App    2.527727  
      81Ap     2.601734    82Ap     2.675540    32App    2.700246  
      83Ap     2.733097    33App    2.754618    34App    2.784492  
      35App    2.883323    84Ap     2.903385    36App    3.029181  
      37App    3.077285    85Ap     3.171640    38App    3.216001  
      86Ap     3.241877    87Ap     3.272024    88Ap     3.286878  
      89Ap     3.360602    90Ap     3.442687    91Ap     3.485792  
      92Ap     3.534052    93Ap     3.917504    94Ap     3.974929  
      39App   19.314887    95Ap    19.322758    96Ap    19.393945  
      97Ap    56.548171  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.22195378847789

   => Energetics <=

    Nuclear Repulsion Energy =            291.6462471392097200
    One-Electron Energy =               -1427.0640259587523815
    Two-Electron Energy =                 595.1958250310648282
    Total Energy =                       -540.2219537884778902


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            5.403575472169    -0.305666464637     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13184  B =      0.00447  C =      0.00433 [cm^-1]
  Rotational constants: A =   3952.39660  B =    134.01164  C =    129.72678 [MHz]
  Nuclear repulsion =  291.646247139209720

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.4260733101E-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:  -540.36103216510264   -5.40361e+02   1.34230e-02 
   @DF-RHF iter   1:  -540.51348697384367   -1.52455e-01   4.51871e-04 
   @DF-RHF iter   2:  -540.51526220236769   -1.77523e-03   9.05320e-05 DIIS
   @DF-RHF iter   3:  -540.51541669814901   -1.54496e-04   3.63992e-05 DIIS
   @DF-RHF iter   4:  -540.51543710571946   -2.04076e-05   1.00676e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51544053985720   -3.43414e-06   1.14220e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.51544053986026   -3.06954e-12   9.20132e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.694696     2Ap   -15.680225     3Ap   -15.676986  
       4Ap   -11.491100     5Ap   -11.339678     6Ap    -7.573806  
       7Ap    -5.422478     8Ap    -5.421773     1App   -5.421666  
       9Ap    -2.116444    10Ap    -2.116210     2App   -2.116089  
       3App   -2.115293    11Ap    -2.115289    12Ap    -1.430964  
      13Ap    -1.293765    14Ap    -1.285636    15Ap    -1.039484  
      16Ap    -0.938870    17Ap    -0.872722    18Ap    -0.835277  
      19Ap    -0.760252    20Ap    -0.754415     4App   -0.722501  
      21Ap    -0.716237    22Ap    -0.691295     5App   -0.645737  
      23Ap    -0.624055     6App   -0.524068     7App   -0.484011  
      24Ap    -0.237308    25Ap    -0.233526     8App   -0.232927  

    Virtual:                                                              

      26Ap     0.006014    27Ap     0.035635    28Ap     0.055023  
      29Ap     0.077905     9App    0.081868    30Ap     0.083056  
      10App    0.096039    11App    0.106126    31Ap     0.108332  
      32Ap     0.112320    33Ap     0.118286    34Ap     0.137851  
      12App    0.146216    35Ap     0.147720    36Ap     0.158172  
      13App    0.167067    37Ap     0.180839    14App    0.187271  
      38Ap     0.196711    15App    0.200039    39Ap     0.201118  
      40Ap     0.214877    41Ap     0.224211    16App    0.230025  
      42Ap     0.242833    17App    0.250243    43Ap     0.253118  
      44Ap     0.257685    45Ap     0.264717    46Ap     0.274120  
      18App    0.276177    19App    0.282949    47Ap     0.288630  
      48Ap     0.296785    49Ap     0.311046    20App    0.316271  
      50Ap     0.316653    21App    0.317475    51Ap     0.322211  
      52Ap     0.337547    53Ap     0.344010    22App    0.348600  
      54Ap     0.354583    55Ap     0.367287    56Ap     0.373537  
      23App    0.380741    57Ap     0.397084    58Ap     0.409073  
      24App    0.411342    59Ap     0.414715    25App    0.420906  
      60Ap     0.425823    26App    0.432536    61Ap     0.444021  
      62Ap     0.451494    63Ap     0.456617    27App    0.463838  
      64Ap     0.467223    65Ap     0.487699    66Ap     0.497030  
      67Ap     0.499776    28App    0.500122    29App    0.510537  
      68Ap     0.519613    69Ap     0.522077    70Ap     0.525123  
      30App    0.539544    71Ap     0.549637    72Ap     0.556079  
      73Ap     0.559363    74Ap     0.571838    31App    0.574167  
      75Ap     0.595744    32App    0.614900    76Ap     0.615181  
      33App    0.619141    34App    0.625924    77Ap     0.630478  
      78Ap     0.639396    35App    0.649718    79Ap     0.659080  
      80Ap     0.667995    36App    0.674434    81Ap     0.676561  
      82Ap     0.694731    37App    0.712148    83Ap     0.734369  
      84Ap     0.751797    38App    0.751798    85Ap     0.782661  
      86Ap     0.808494    87Ap     0.820415    39App    0.836129  
      88Ap     0.848422    89Ap     0.857339    40App    0.864916  
      90Ap     0.870700    41App    0.889545    91Ap     0.896738  
      92Ap     0.904902    93Ap     0.920448    94Ap     0.947210  
      95Ap     0.955563    96Ap     0.993747    97Ap     1.004614  
      42App    1.025355    98Ap     1.050729    43App    1.060381  
      99Ap     1.069006   100Ap     1.078994    44App    1.091153  
     101Ap     1.097635   102Ap     1.104951   103Ap     1.133965  
     104Ap     1.150080    45App    1.155945    46App    1.164648  
     105Ap     1.185585    47App    1.195797    48App    1.223094  
     106Ap     1.226127   107Ap     1.237665    49App    1.265743  
     108Ap     1.273175    50App    1.280029   109Ap     1.280376  
      51App    1.280801   110Ap     1.288072    52App    1.290972  
     111Ap     1.302180    53App    1.305319   112Ap     1.309539  
     113Ap     1.334955    54App    1.350760   114Ap     1.385331  
      55App    1.393807   115Ap     1.397905   116Ap     1.399524  
     117Ap     1.448087   118Ap     1.474856    56App    1.476112  
     119Ap     1.477525   120Ap     1.520027   121Ap     1.535280  
     122Ap     1.568893    57App    1.594992   123Ap     1.600126  
     124Ap     1.607374    58App    1.607513   125Ap     1.638775  
      59App    1.651294   126Ap     1.668689   127Ap     1.689953  
     128Ap     1.718162   129Ap     1.726511   130Ap     1.736091  
      60App    1.739255   131Ap     1.780852    61App    1.782652  
      62App    1.818476   132Ap     1.832796    63App    1.924420  
     133Ap     1.927004    64App    1.930570   134Ap     1.948923  
      65App    1.952504   135Ap     1.975208    66App    1.996822  
     136Ap     2.005622   137Ap     2.035201   138Ap     2.050618  
      67App    2.084895   139Ap     2.090722   140Ap     2.098233  
     141Ap     2.116204   142Ap     2.151565   143Ap     2.204446  
      68App    2.280839   144Ap     2.363231   145Ap     2.409441  
     146Ap     2.490851   147Ap     2.510894   148Ap     2.547722  
      69App    2.647861   149Ap     2.659630    70App    2.704200  
     150Ap     2.753609    71App    2.796900   151Ap     2.848984  
     152Ap     2.902511   153Ap     2.933313    72App    2.983187  
     154Ap     2.983648   155Ap     3.016240   156Ap     3.039100  
     157Ap     3.090619    73App    3.091371    74App    3.103982  
     158Ap     3.134677   159Ap     3.145291   160Ap     3.161140  
      75App    3.169226    76App    3.239740    77App    3.258185  
     161Ap     3.264544    78App    3.292742   162Ap     3.310610  
     163Ap     3.343311   164Ap     3.377847    79App    3.385320  
     165Ap     3.387708    80App    3.399709    81App    3.402081  
     166Ap     3.414410    82App    3.426885   167Ap     3.433978  
      83App    3.455410   168Ap     3.462367   169Ap     3.521938  
     170Ap     3.539168   171Ap     3.583486    84App    3.585342  
      85App    3.620737    86App    3.640575    87App    3.641273  
     172Ap     3.641274    88App    3.644395   173Ap     3.644702  
     174Ap     3.653454   175Ap     3.654624   176Ap     3.678192  
     177Ap     3.681373   178Ap     3.695897    89App    3.696824  
      90App    3.730005   179Ap     3.757940    91App    3.762214  
     180Ap     3.767564   181Ap     3.797635    92App    3.848492  
     182Ap     3.858499   183Ap     3.902249    93App    3.927061  
     184Ap     3.978006    94App    3.999048   185Ap     4.031231  
      95App    4.042348   186Ap     4.046262    96App    4.120316  
     187Ap     4.134183    97App    4.144864   188Ap     4.153973  
     189Ap     4.204093   190Ap     4.233848    98App    4.235770  
      99App    4.279895   100App    4.303324   191Ap     4.313511  
     192Ap     4.327820   101App    4.327963   102App    4.338699  
     193Ap     4.341593   194Ap     4.373750   103App    4.391533  
     195Ap     4.413205   104App    4.449169   196Ap     4.457435  
     105App    4.493924   197Ap     4.529693   198Ap     4.534680  
     106App    4.556550   199Ap     4.576584   200Ap     4.606240  
     201Ap     4.636396   202Ap     4.669450   203Ap     4.684136  
     204Ap     4.712408   205Ap     4.734760   107App    4.772963  
     206Ap     4.821087   207Ap     4.883515   208Ap     4.922706  
     209Ap     4.977453   210Ap     5.018031   211Ap     5.040164  
     212Ap     5.050952   108App    5.071255   109App    5.076584  
     213Ap     5.104176   110App    5.117848   214Ap     5.132842  
     111App    5.153583   112App    5.179068   215Ap     5.220043  
     113App    5.245264   114App    5.305035   216Ap     5.346252  
     217Ap     5.371839   115App    5.375788   218Ap     5.438726  
     219Ap     5.486999   116App    5.497396   117App    5.503010  
     220Ap     5.562316   221Ap     5.604015   118App    5.621910  
     222Ap     5.660614   223Ap     5.668436   119App    5.670841  
     120App    5.716509   224Ap     5.737624   225Ap     5.780794  
     121App    5.845528   226Ap     5.881535   122App    5.896347  
     227Ap     5.924534   123App    5.950881   124App    5.970845  
     228Ap     5.991539   229Ap     6.047521   230Ap     6.101131  
     125App    6.120313   231Ap     6.140078   126App    6.190070  
     232Ap     6.211058   233Ap     6.254696   234Ap     6.271650  
     235Ap     6.424779   236Ap     6.552816   237Ap     6.710852  
     238Ap     6.837317   239Ap     6.924125   240Ap     7.077091  
     241Ap     7.155168   242Ap     7.231621   243Ap     7.265144  
     244Ap     7.425165   245Ap    24.523551   246Ap    24.838173  
     247Ap    34.115234   248Ap    34.192052   249Ap    34.636783  
     127App   35.390137   250Ap    35.396401   251Ap    35.445004  
     252Ap    43.655017   253Ap   118.846978  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.51544053986026

   => Energetics <=

    Nuclear Repulsion Energy =            291.6462471392097200
    One-Electron Energy =               -1427.0738065624473165
    Two-Electron Energy =                 594.9121188833773886
    Total Energy =                       -540.5154405398602648



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:   255.2819      Y:   -14.4406      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -264.2943      Y:    15.4813      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.0124      Y:     1.0406      Z:     0.0000     Total:     9.0722

  Dipole Moment: [D]
     X:   -22.9071      Y:     2.6450      Z:     0.0000     Total:    23.0593


*** tstop() called on g1 at Wed Mar 13 13:11:04 2019
Module time:
	user time   =     108.83 seconds =       1.81 minutes
	system time =       1.09 seconds =       0.02 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =    5746.70 seconds =      95.78 minutes
	system time =      55.49 seconds =       0.92 minutes
	total time  =       2049 seconds =      34.15 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:11:04 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5154405398602648 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4524738087183705 [Eh]
	 Opposite-Spin Energy      =      -1.1890382463809293 [Eh]
	 Correlation Energy        =      -1.6415120550992996 [Eh]
	 Total Energy              =    -542.1569525949595345 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1508246029061235 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4268458956571151 [Eh]
	 SCS Correlation Energy    =      -1.5776704985632386 [Eh]
	 SCS Total Energy          =    -542.0931110384235581 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:11:09 2019
Module time:
	user time   =      14.05 seconds =       0.23 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    5760.75 seconds =      96.01 minutes
	system time =      55.95 seconds =       0.93 minutes
	total time  =       2054 seconds =      34.23 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.15695259495953)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046081232243        0.000000000000        0.000000000000
        2     -542.156952594960      -69.572833382814      -69.572833382814

   => 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   -69.572833
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 13:11:10 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            5.503347511957    -0.298918125843     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13181  B =      0.00431  C =      0.00418 [cm^-1]
  Rotational constants: A =   3951.55321  B =    129.29558  C =    125.30165 [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 2.7798356993E-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:   -30.95961837211997   -3.09596e+01   2.43316e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -162.53970442271688   -1.31580e+02   2.72716e-01 
   @DF-RHF iter   2:  -290.15591628052164   -1.27616e+02   1.56210e-01 DIIS
   @DF-RHF iter   3:  -295.17243685228493   -5.01652e+00   3.28956e-02 DIIS
   @DF-RHF iter   4:  -296.67569480841308   -1.50326e+00   8.09979e-03 DIIS
   @DF-RHF iter   5:  -296.72313943083253   -4.74446e-02   1.54319e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72610309716322   -2.96367e-03   2.13127e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72610523555306   -2.13839e-06   3.18690e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72610523555829   -5.22959e-12   7.61675e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.436008     2Ap    -5.284529     3Ap    -5.284323  
       1App   -5.284287     4Ap    -1.978051     5Ap    -1.977993  
       2App   -1.977957     3App   -1.977740     6Ap    -1.977738  
       7Ap    -0.582895     4App   -0.104451     8Ap    -0.104392  
       9Ap    -0.103791  

    Virtual:                                                              

      10Ap     0.170852    11Ap     0.218004    12Ap     0.254474  
      13Ap     0.308333     5App    0.317979    14Ap     0.324203  
      15Ap     0.377238    16Ap     0.411655    17Ap     0.429842  
       6App    0.476777    18Ap     0.486515    19Ap     0.560852  
      20Ap     0.579768     7App    0.611835    21Ap     0.623719  
      22Ap     0.667519    23Ap     0.692653     8App    0.693250  
      24Ap     0.728758    25Ap     0.779568     9App    0.781553  
      10App    0.823116    26Ap     0.830383    27Ap     0.840804  
      28Ap     0.854766    29Ap     0.870801    11App    0.890736  
      30Ap     0.890753    12App    0.890942    31Ap     0.891421  
      32Ap     0.910388    13App    0.943090    33Ap     1.003994  
      34Ap     1.017445    35Ap     1.098542    36Ap     1.163970  
      37Ap     1.194647    38Ap     1.315421    39Ap     1.369760  
      14App    1.609641    40Ap     1.670053    41Ap     1.743973  
      42Ap     1.765929    43Ap     1.817388    44Ap     1.839358  
      45Ap     1.864405    46Ap     1.952803    47Ap     2.031885  
      15App    2.032444    16App    2.110161    17App    2.136766  
      48Ap     2.142503    49Ap     2.189423    18App    2.237442  
      50Ap     2.258705    19App    2.272547    51Ap     2.294846  
      20App    2.322457    52Ap     2.356032    21App    2.356618  
      53Ap     2.408464    54Ap     2.431663    55Ap     2.448815  
      22App    2.474206    56Ap     2.520847    23App    2.540356  
      57Ap     2.669472    58Ap     2.716158    59Ap     2.735829  
      24App    2.767403    60Ap     2.789781    61Ap     2.926377  
      25App    2.927874    26App    2.936382    62Ap     3.010435  
      63Ap     3.047270    64Ap     3.122941    27App    3.208983  
      65Ap     3.210281    66Ap     3.232624    67Ap     3.297480  
      68Ap     3.335005    69Ap     3.439706    70Ap     3.515362  
      28App    3.539422    71Ap     3.584937    72Ap     3.671006  
      73Ap     3.969638    29App    3.989246    30App    4.012298  
      31App    4.080439    32App    4.125592    33App    4.146693  
      34App    4.183934    35App    4.307947    74Ap     4.325094  
      75Ap     4.351298    36App    4.425861    76Ap     4.432268  
      37App    4.457771    77Ap     4.516990    78Ap     4.683650  
      79Ap     4.832748    80Ap     4.948948    81Ap     5.062280  
      82Ap     5.109356    38App    5.258919    83Ap     5.292034  
      84Ap     5.482860    85Ap     5.914299    86Ap     6.248444  
      87Ap     6.277101    88Ap     6.368959    89Ap     6.413484  
      39App   19.427001    90Ap    19.433347    91Ap    19.491506  
      92Ap    19.518696    93Ap    19.757759    94Ap    26.756362  
      95Ap    26.888947    96Ap    26.982122    97Ap    56.656649  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72610523555829

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3039020983122782
    Two-Electron Energy =                 228.5777968627539849
    Total Energy =                       -296.7261052355582933


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            5.503347511957    -0.298918125843     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13181  B =      0.00431  C =      0.00418 [cm^-1]
  Rotational constants: A =   3951.55321  B =    129.29558  C =    125.30165 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.4441635285E-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:  -296.73061793255215   -2.96731e+02   1.22979e-03 
   @DF-RHF iter   1:  -296.74246444122588   -1.18465e-02   1.61421e-04 
   @DF-RHF iter   2:  -296.74350207570245   -1.03763e-03   4.92306e-05 DIIS
   @DF-RHF iter   3:  -296.74363976044719   -1.37685e-04   9.83410e-06 DIIS
   @DF-RHF iter   4:  -296.74364289592751   -3.13548e-06   3.64514e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74364329512736   -3.99200e-07   1.79661e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74364329512707    2.84217e-13   1.70618e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464775     2Ap    -5.312960     1App   -5.312959  
       3Ap    -5.312959     4Ap    -2.006860     5Ap    -2.006858  
       2App   -2.006858     6Ap    -2.006856     3App   -2.006856  
       7Ap    -0.607812     4App   -0.126200     8Ap    -0.126192  
       9Ap    -0.126158  

    Virtual:                                                              

      10Ap     0.117599    11Ap     0.147997    12Ap     0.171393  
       5App    0.182698    13Ap     0.186902    14Ap     0.190196  
      15Ap     0.204428     6App    0.209043    16Ap     0.226893  
      17Ap     0.230525    18Ap     0.250122     7App    0.255447  
      19Ap     0.276335    20Ap     0.289135     8App    0.290943  
      21Ap     0.303272    22Ap     0.311452    23Ap     0.314804  
       9App    0.323611    10App    0.331197    24Ap     0.340374  
      11App    0.352705    12App    0.355633    25Ap     0.358791  
      26Ap     0.365649    27Ap     0.369527    28Ap     0.371814  
      29Ap     0.382489    30Ap     0.407915    13App    0.409993  
      31Ap     0.411414    14App    0.419427    32Ap     0.423868  
      15App    0.434129    33Ap     0.435387    34Ap     0.450694  
      16App    0.459983    35Ap     0.465008    36Ap     0.478518  
      17App    0.490074    37Ap     0.490454    38Ap     0.496319  
      39Ap     0.511017    18App    0.520700    40Ap     0.530911  
      19App    0.535525    41Ap     0.544384    42Ap     0.554166  
      20App    0.558251    43Ap     0.560252    21App    0.567888  
      44Ap     0.582781    45Ap     0.599740    46Ap     0.605810  
      22App    0.612271    47Ap     0.619576    48Ap     0.635550  
      49Ap     0.649723    50Ap     0.656960    23App    0.659914  
      51Ap     0.660570    24App    0.666879    52Ap     0.679196  
      53Ap     0.699065    54Ap     0.710798    25App    0.711531  
      55Ap     0.719720    26App    0.721879    56Ap     0.724794  
      27App    0.725693    28App    0.741359    29App    0.743893  
      57Ap     0.744257    58Ap     0.752697    30App    0.765156  
      59Ap     0.783041    60Ap     0.786478    61Ap     0.794800  
      31App    0.802244    62Ap     0.822951    63Ap     0.836036  
      64Ap     0.840772    65Ap     0.853990    66Ap     0.863325  
      67Ap     0.874928    32App    0.882950    68Ap     0.889697  
      33App    0.902033    69Ap     0.936260    34App    0.942930  
      70Ap     0.970417    71Ap     0.981217    35App    1.003093  
      72Ap     1.005962    73Ap     1.035730    74Ap     1.054151  
      75Ap     1.083110    76Ap     1.102645    77Ap     1.122742  
      78Ap     1.137336    36App    1.137498    79Ap     1.209078  
      80Ap     1.267503    81Ap     1.315976    37App    1.326527  
      82Ap     1.366821    83Ap     1.381544    38App    1.386732  
      84Ap     1.387178    39App    1.387391    40App    1.389292  
      85Ap     1.394346    41App    1.395707    86Ap     1.406270  
      42App    1.416734    87Ap     1.418412    88Ap     1.434140  
      43App    1.466802    89Ap     1.466811    90Ap     1.482263  
      44App    1.485653    91Ap     1.488683    92Ap     1.493198  
      45App    1.500292    93Ap     1.515512    46App    1.531837  
      94Ap     1.534805    95Ap     1.577846    47App    1.589804  
      96Ap     1.594912    97Ap     1.597933    48App    1.624843  
      98Ap     1.635172    99Ap     1.654906    49App    1.658234  
     100Ap     1.661476    50App    1.680720   101Ap     1.689658  
      51App    1.699908   102Ap     1.700896   103Ap     1.710642  
     104Ap     1.719491    52App    1.720459   105Ap     1.731638  
     106Ap     1.745539   107Ap     1.768573    53App    1.770463  
      54App    1.801615   108Ap     1.808455   109Ap     1.828584  
     110Ap     1.841855   111Ap     1.863452   112Ap     1.890615  
      55App    1.891273   113Ap     1.904613   114Ap     1.921682  
      56App    1.937603   115Ap     1.944920   116Ap     2.023901  
      57App    2.028074    58App    2.032117   117Ap     2.036833  
      59App    2.040746   118Ap     2.073485   119Ap     2.083276  
     120Ap     2.118806   121Ap     2.153365    60App    2.161717  
     122Ap     2.175422   123Ap     2.228851    61App    2.229553  
      62App    2.258646   124Ap     2.261718   125Ap     2.377259  
     126Ap     2.401819    63App    2.462690    64App    2.476369  
     127Ap     2.476525   128Ap     2.500109   129Ap     2.553975  
     130Ap     2.587404   131Ap     2.600741    65App    2.684610  
     132Ap     2.700258    66App    2.769619   133Ap     2.789869  
     134Ap     2.878613   135Ap     2.951686   136Ap     2.980659  
     137Ap     3.138141   138Ap     3.180318   139Ap     3.201332  
     140Ap     3.326277   141Ap     3.337367   142Ap     3.544425  
     143Ap     3.593079    67App    3.723562   144Ap     3.742425  
      68App    3.749154   145Ap     3.749200    69App    3.749396  
     146Ap     3.752620    70App    3.752755   147Ap     3.766127  
      71App    3.798138   148Ap     3.806788    72App    3.838710  
      73App    3.907507    74App    3.926460   149Ap     3.937582  
      75App    3.947585    76App    3.962424   150Ap     4.005320  
      77App    4.022963   151Ap     4.027199   152Ap     4.109393  
      78App    4.113009    79App    4.121262   153Ap     4.139983  
     154Ap     4.155740   155Ap     4.219796   156Ap     4.234769  
      80App    4.270272   157Ap     4.296056   158Ap     4.324974  
      81App    4.325035   159Ap     4.337281   160Ap     4.398106  
      82App    4.413426    83App    4.454269   161Ap     4.455907  
      84App    4.479005   162Ap     4.499132   163Ap     4.538602  
      85App    4.568580   164Ap     4.581768   165Ap     4.642390  
     166Ap     4.666924    86App    4.673914   167Ap     4.681973  
      87App    4.684137    88App    4.707245   168Ap     4.728908  
      89App    4.733463   169Ap     4.754220    90App    4.767143  
      91App    4.786450   170Ap     4.802066   171Ap     4.808743  
     172Ap     4.832069   173Ap     4.864234    92App    4.866011  
     174Ap     4.874778    93App    4.875910    94App    4.905972  
      95App    4.922506   175Ap     4.926571   176Ap     4.940448  
      96App    4.942769   177Ap     4.959037    97App    4.960309  
      98App    4.969455   178Ap     4.970800    99App    4.997610  
     179Ap     5.008403   180Ap     5.014650   181Ap     5.045736  
     182Ap     5.065083   183Ap     5.093620   100App    5.106283  
     184Ap     5.114313   101App    5.125473   185Ap     5.180216  
     186Ap     5.199199   102App    5.209603   187Ap     5.265281  
     188Ap     5.269966   189Ap     5.322203   103App    5.324269  
     190Ap     5.363972   191Ap     5.407011   192Ap     5.477189  
     193Ap     5.496906   194Ap     5.528814   104App    5.531234  
     195Ap     5.572661   196Ap     5.585117   197Ap     5.640183  
     198Ap     5.716403   199Ap     5.821989   200Ap     5.869568  
     201Ap     5.891957   202Ap     5.955380   203Ap     5.963213  
     105App    6.017584   204Ap     6.094280   106App    6.128612  
     205Ap     6.240846   206Ap     6.256405   107App    6.267271  
     108App    6.352781   207Ap     6.400068   109App    6.403740  
     110App    6.486614   208Ap     6.504203   111App    6.511032  
     112App    6.552694   209Ap     6.584395   113App    6.633259  
     210Ap     6.662035   114App    6.791704   211Ap     6.794875  
     115App    6.827931   212Ap     6.838416   213Ap     6.974518  
     214Ap     7.012446   116App    7.100674   215Ap     7.163050  
     216Ap     7.175563   117App    7.235352   118App    7.327725  
     217Ap     7.338370   119App    7.382113   120App    7.424215  
     121App    7.448348   122App    7.453394   218Ap     7.498924  
     123App    7.551793   124App    7.597885   219Ap     7.629226  
     220Ap     7.704179   125App    7.793971   221Ap     7.869033  
     126App    7.938280   222Ap     7.980601   223Ap     7.998499  
     224Ap     8.094212   225Ap     8.136987   226Ap     8.210000  
     227Ap     8.376888   228Ap     8.413623   229Ap     8.715201  
     230Ap     8.752362   231Ap     8.869898   232Ap     8.882642  
     233Ap     8.972135   234Ap     9.461710   235Ap     9.502656  
     236Ap     9.546207   237Ap     9.631622   238Ap     9.842320  
     239Ap     9.880735   240Ap    11.525623   241Ap    11.706604  
     242Ap    14.975242   243Ap    15.030936   244Ap    15.386489  
     127App   35.498709   245Ap    35.504552   246Ap    35.550734  
     247Ap    43.755604   248Ap    67.412179   249Ap    67.605965  
     250Ap    94.721894   251Ap    94.814731   252Ap    95.274854  
     253Ap   118.953879  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74364329512707

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6386829187754302
    Two-Electron Energy =                 227.8950396236483869
    Total Energy =                       -296.7436432951270717



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:   259.9955      Y:   -14.1218      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -270.3977      Y:    14.6865      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -10.4022      Y:     0.5647      Z:     0.0000     Total:    10.4176

  Dipole Moment: [D]
     X:   -26.4398      Y:     1.4353      Z:     0.0000     Total:    26.4788


*** tstop() called on g1 at Wed Mar 13 13:11:49 2019
Module time:
	user time   =      85.16 seconds =       1.42 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =         39 seconds =       0.65 minutes
Total time:
	user time   =    5846.35 seconds =      97.44 minutes
	system time =      56.49 seconds =       0.94 minutes
	total time  =       2094 seconds =      34.90 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:11:49 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7436432951270717 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2117845612487062 [Eh]
	 Opposite-Spin Energy      =      -0.3805844484078607 [Eh]
	 Correlation Energy        =      -0.5923690096565669 [Eh]
	 Total Energy              =    -297.3360123047836510 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705948537495687 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4567013380894328 [Eh]
	 SCS Correlation Energy    =      -0.5272961918390014 [Eh]
	 SCS Total Energy          =    -297.2709394869660855 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:11:53 2019
Module time:
	user time   =       9.54 seconds =       0.16 minutes
	system time =       0.30 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5855.89 seconds =      97.60 minutes
	system time =      56.79 seconds =       0.95 minutes
	total time  =       2098 seconds =      34.97 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33601230478365)

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


*** tstart() called on g1
*** at Wed Mar 13 13:11:53 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)           5.503347511957    -0.298918125843     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13181  B =      0.00431  C =      0.00418 [cm^-1]
  Rotational constants: A =   3951.55321  B =    129.29558  C =    125.30165 [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 2.7798356993E-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:  -241.09127006209724   -2.41091e+02   8.26426e-02 
   @DF-RHF iter   1:  -243.22960765458043   -2.13834e+00   1.04186e-02 
   @DF-RHF iter   2:  -243.36108122243991   -1.31474e-01   4.27391e-03 DIIS
   @DF-RHF iter   3:  -243.38498070070531   -2.38995e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38724885579825   -2.26816e-03   2.55721e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38742534349893   -1.76488e-04   8.29888e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38742534534515   -1.84622e-09   4.53470e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793840     2Ap   -15.792126     3Ap   -15.791974  
       4Ap   -11.601079     5Ap   -11.447497     6Ap    -1.525459  
       7Ap    -1.389836     8Ap    -1.375724     9Ap    -1.136073  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940645  
      13Ap    -0.865169    14Ap    -0.861587     1App   -0.827968  
      15Ap    -0.801281     2App   -0.746794    16Ap    -0.727887  
       3App   -0.623849     4App   -0.594409  

    Virtual:                                                              

      17Ap    -0.023689     5App    0.006779    18Ap     0.010740  
      19Ap     0.026246    20Ap     0.052455    21Ap     0.077314  
      22Ap     0.083333    23Ap     0.114594     6App    0.116608  
      24Ap     0.119468     7App    0.160989    25Ap     0.161351  
      26Ap     0.168076    27Ap     0.209851    28Ap     0.224807  
      29Ap     0.314162    30Ap     0.326942    31Ap     0.368849  
       8App    0.470431    32Ap     0.496723    33Ap     0.519992  
       9App    0.533820    34Ap     0.545095    35Ap     0.565612  
      36Ap     0.574880    37Ap     0.696949    38Ap     0.703756  
      10App    0.723509    39Ap     0.725105    40Ap     0.742795  
      41Ap     0.775693    42Ap     0.786187    11App    0.817743  
      12App    0.839296    43Ap     0.857307    44Ap     0.882622  
      45Ap     0.903287    13App    0.927039    46Ap     0.931993  
      47Ap     0.945150    14App    0.976003    48Ap     0.977016  
      15App    0.978503    49Ap     0.978607    50Ap     0.998052  
      16App    1.079756    51Ap     1.084375    52Ap     1.097305  
      53Ap     1.110767    54Ap     1.141556    55Ap     1.195172  
      17App    1.219682    18App    1.288363    56Ap     1.297295  
      19App    1.300198    20App    1.378070    21App    1.397821  
      57Ap     1.404685    58Ap     1.434126    59Ap     1.517515  
      22App    1.618360    23App    1.666594    60Ap     1.743816  
      61Ap     1.785798    24App    1.849556    62Ap     1.882385  
      25App    1.891280    63Ap     1.927458    26App    1.939908  
      64Ap     1.951921    65Ap     1.975887    66Ap     2.000996  
      67Ap     2.012964    27App    2.066013    68Ap     2.093518  
      69Ap     2.106376    70Ap     2.164344    71Ap     2.270549  
      72Ap     2.332197    73Ap     2.415060    28App    2.423636  
      74Ap     2.431673    75Ap     2.500632    76Ap     2.567810  
      29App    2.595260    77Ap     2.630995    30App    2.652804  
      31App    2.686292    32App    2.778287    78Ap     2.802458  
      33App    2.927556    34App    2.972890    79Ap     3.068517  
      35App    3.115650    80Ap     3.138228    81Ap     3.166795  
      82Ap     3.182278    83Ap     3.258033    84Ap     3.338781  
      85Ap     3.386395    86Ap     3.424729    87Ap     3.809563  
      88Ap     3.873411    36App    7.728149    89Ap     7.730831  
      90Ap     7.756870    91Ap     9.157746    37App   10.159531  
      92Ap    10.159783    38App   10.160018    93Ap    10.160039  
      94Ap    10.164925    39App   53.942532    95Ap    53.953406  
      96Ap    54.062528    97Ap   128.356285  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38742534534515

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9389072898417226
    Two-Electron Energy =                 266.1084500601692184
    Total Energy =                       -243.3874253453451502


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           5.503347511957    -0.298918125843     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13181  B =      0.00431  C =      0.00418 [cm^-1]
  Rotational constants: A =   3951.55321  B =    129.29558  C =    125.30165 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.4441635285E-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:  -243.52205488168096   -2.43522e+02   1.33646e-02 
   @DF-RHF iter   1:  -243.66290204548255   -1.40847e-01   4.22597e-04 
   @DF-RHF iter   2:  -243.66383810107706   -9.36056e-04   7.48837e-05 DIIS
   @DF-RHF iter   3:  -243.66390181414351   -6.37131e-05   2.76058e-05 DIIS
   @DF-RHF iter   4:  -243.66391129178655   -9.47764e-06   7.09791e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391231525759   -1.02347e-06   1.55064e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391231525802   -4.26326e-13   7.27626e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789515     2Ap   -15.789431     3Ap   -15.787252  
       4Ap   -11.595725     5Ap   -11.440120     6Ap    -1.535204  
       7Ap    -1.400467     8Ap    -1.387147     9Ap    -1.142972  
      10Ap    -1.041995    11Ap    -0.976962    12Ap    -0.938346  
      13Ap    -0.861699    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797591     2App   -0.745550    16Ap    -0.727184  
       3App   -0.622279     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.084981    18Ap    -0.058889    19Ap    -0.054501  
       5App   -0.039619    20Ap    -0.032268    21Ap    -0.025807  
      22Ap    -0.011952     6App   -0.011846    23Ap    -0.010917  
      24Ap     0.008392     7App    0.018595    25Ap     0.033658  
      26Ap     0.037948    27Ap     0.046460     8App    0.049410  
      28Ap     0.059858     9App    0.061071    10App    0.069762  
      29Ap     0.074037    30Ap     0.093719    31Ap     0.097259  
      11App    0.103355    12App    0.118115    32Ap     0.119985  
      13App    0.121963    33Ap     0.124215    34Ap     0.134428  
      14App    0.139180    35Ap     0.140526    36Ap     0.147086  
      37Ap     0.152860    15App    0.160066    38Ap     0.164361  
      39Ap     0.173710    40Ap     0.176779    16App    0.185494  
      41Ap     0.187815    17App    0.199602    42Ap     0.205290  
      43Ap     0.215902    44Ap     0.224408    18App    0.224707  
      45Ap     0.236450    46Ap     0.245101    47Ap     0.251642  
      19App    0.255670    48Ap     0.260225    49Ap     0.279048  
      20App    0.282213    50Ap     0.288010    51Ap     0.301137  
      21App    0.315736    52Ap     0.316250    53Ap     0.323284  
      22App    0.329687    54Ap     0.334608    23App    0.336773  
      55Ap     0.352376    56Ap     0.363729    57Ap     0.371457  
      58Ap     0.382105    24App    0.394420    59Ap     0.394474  
      60Ap     0.404741    25App    0.407956    61Ap     0.422901  
      62Ap     0.426101    63Ap     0.429790    64Ap     0.438381  
      26App    0.441134    65Ap     0.455797    66Ap     0.465867  
      27App    0.472828    67Ap     0.479476    68Ap     0.513200  
      28App    0.523669    69Ap     0.525856    29App    0.541478  
      30App    0.557498    70Ap     0.561565    71Ap     0.572957  
      31App    0.586232    72Ap     0.593576    32App    0.607179  
      33App    0.616030    73Ap     0.616603    74Ap     0.619131  
      34App    0.627226    75Ap     0.634904    76Ap     0.645385  
      35App    0.653773    77Ap     0.665003    78Ap     0.684363  
      79Ap     0.686962    80Ap     0.710259    81Ap     0.722824  
      36App    0.738831    82Ap     0.759191    83Ap     0.764117  
      37App    0.765106    84Ap     0.773768    38App    0.785288  
      85Ap     0.793104    86Ap     0.808701    87Ap     0.837972  
      88Ap     0.857411    89Ap     0.886233    90Ap     0.892246  
      39App    0.927219    91Ap     0.951604    92Ap     0.960279  
      40App    0.961353    93Ap     0.971049    41App    0.987660  
      94Ap     0.987833    95Ap     1.002058    96Ap     1.021704  
      97Ap     1.040377    42App    1.056585    43App    1.065692  
      98Ap     1.078886    44App    1.088927    99Ap     1.111700  
      45App    1.117888   100Ap     1.124533   101Ap     1.154081  
      46App    1.167186   102Ap     1.181002    47App    1.204502  
     103Ap     1.211419   104Ap     1.241828    48App    1.243998  
     105Ap     1.287020    49App    1.287442   106Ap     1.299593  
     107Ap     1.336002   108Ap     1.368766    50App    1.369972  
     109Ap     1.377546   110Ap     1.413101   111Ap     1.438773  
     112Ap     1.461655   113Ap     1.491001    51App    1.505495  
     114Ap     1.526944    52App    1.550429   115Ap     1.569351  
     116Ap     1.599428   117Ap     1.619275   118Ap     1.634859  
      53App    1.640196   119Ap     1.671631    54App    1.678034  
      55App    1.715211   120Ap     1.732252   121Ap     1.847830  
      56App    1.848978    57App    1.860445   122Ap     1.864958  
      58App    1.870669    59App    1.871568   123Ap     1.871694  
     124Ap     1.875182    60App    1.879724    61App    1.897751  
     125Ap     1.903746   126Ap     1.911574   127Ap     1.936966  
     128Ap     1.946001   129Ap     1.960781    62App    1.978619  
     130Ap     1.991356   131Ap     1.995171   132Ap     2.012886  
     133Ap     2.044055   134Ap     2.102605    63App    2.174159  
      64App    2.207186   135Ap     2.209012    65App    2.212972  
     136Ap     2.230026   137Ap     2.251581   138Ap     2.282853  
     139Ap     2.308010   140Ap     2.386783   141Ap     2.408349  
     142Ap     2.444016    66App    2.547278   143Ap     2.549861  
      67App    2.603151   144Ap     2.647877    68App    2.689514  
     145Ap     2.749510   146Ap     2.802659   147Ap     2.833215  
     148Ap     2.879157    69App    2.884058   149Ap     2.906101  
     150Ap     2.934327   151Ap     2.979684    70App    2.992014  
      71App    3.002374   152Ap     3.033135   153Ap     3.042814  
     154Ap     3.056209    72App    3.064896    73App    3.139731  
      74App    3.158181   155Ap     3.160933    75App    3.186080  
     156Ap     3.208148   157Ap     3.241318   158Ap     3.276477  
      76App    3.282197   159Ap     3.284984    77App    3.297177  
      78App    3.299563   160Ap     3.305160    79App    3.327139  
     161Ap     3.333588    80App    3.351563   162Ap     3.363144  
     163Ap     3.418491   164Ap     3.437540   165Ap     3.471817  
      81App    3.486846    82App    3.521644   166Ap     3.553677  
     167Ap     3.567705   168Ap     3.587787    83App    3.591810  
      84App    3.629013   169Ap     3.643363    85App    3.658339  
     170Ap     3.663580   171Ap     3.693501    86App    3.735197  
     172Ap     3.748740   173Ap     3.801705    87App    3.822726  
     174Ap     3.876825    88App    3.901483   175Ap     3.930258  
      89App    3.932229   176Ap     3.942720    90App    4.018592  
     177Ap     4.031822    91App    4.042549   178Ap     4.050358  
     179Ap     4.093879   180Ap     4.118018    92App    4.124402  
     181Ap     4.144961    93App    4.179411    94App    4.206257  
     182Ap     4.209795    95App    4.215620   183Ap     4.224964  
     184Ap     4.238115    96App    4.239084   185Ap     4.271546  
      97App    4.287803   186Ap     4.307234    98App    4.346975  
     187Ap     4.357450    99App    4.387618   188Ap     4.428352  
     189Ap     4.432343   100App    4.454667   190Ap     4.467866  
     191Ap     4.506556   192Ap     4.531797   193Ap     4.563326  
     194Ap     4.578319   195Ap     4.605725   196Ap     4.627822  
     101App    4.671369   197Ap     4.714967   198Ap     4.821413  
     199Ap     4.867746   200Ap     4.918933   201Ap     4.939401  
     202Ap     4.945097   102App    4.964540   103App    4.980917  
     203Ap     4.993769   104App    5.017290   204Ap     5.028312  
     105App    5.045397   106App    5.073226   205Ap     5.112366  
     107App    5.142938   108App    5.201967   206Ap     5.243057  
     109App    5.271546   207Ap     5.274067   208Ap     5.333830  
     209Ap     5.385212   110App    5.393009   111App    5.401436  
     210Ap     5.457222   211Ap     5.498930   112App    5.515842  
     212Ap     5.556110   213Ap     5.567957   113App    5.571202  
     114App    5.610810   214Ap     5.635474   215Ap     5.675633  
     115App    5.744119   216Ap     5.778581   116App    5.795071  
     217Ap     5.819247   117App    5.851422   118App    5.866738  
     218Ap     5.891171   219Ap     5.941355   220Ap     5.991102  
     119App    6.012861   221Ap     6.035040   120App    6.085275  
     222Ap     6.106520   223Ap     6.148554   224Ap     6.171122  
     225Ap     6.318627   226Ap     6.442016   227Ap     6.604170  
     228Ap     6.735075   229Ap     6.817733   230Ap     6.969608  
     231Ap     7.050293   232Ap     7.124866   233Ap     7.163739  
     234Ap     7.320011   121App   10.036290   235Ap    10.043259  
     236Ap    10.090540   122App   10.093398   123App   10.093717  
     237Ap    10.093733   124App   10.095580   238Ap    10.100089  
     239Ap    10.106456   240Ap    10.120724   125App   12.572707  
     241Ap    12.574919   126App   12.579127   242Ap    12.599991  
     243Ap    12.632943   244Ap    16.931296   245Ap    24.418408  
     246Ap    24.737229   247Ap    34.015169   248Ap    34.081701  
     249Ap    34.529171   127App   84.027518   250Ap    84.034403  
     251Ap    84.088616   252Ap    88.112610   253Ap   288.913362  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391231525802

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988554483110192
    Two-Electron Energy =                 266.3919112487256484
    Total Energy =                       -243.6639123152580169



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:     0.5629      Z:     0.0000

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

  Dipole Moment: [D]
     X:     0.0248      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g1 at Wed Mar 13 13:12:27 2019
Module time:
	user time   =      94.99 seconds =       1.58 minutes
	system time =       0.77 seconds =       0.01 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    5950.89 seconds =      99.18 minutes
	system time =      57.56 seconds =       0.96 minutes
	total time  =       2132 seconds =      35.53 minutes

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


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639123152580169 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392839417433100 [Eh]
	 Opposite-Spin Energy      =      -0.8067458998228020 [Eh]
	 Correlation Energy        =      -1.0460298415661120 [Eh]
	 Total Energy              =    -244.7099421568241269 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797613139144367 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680950797873623 [Eh]
	 SCS Correlation Energy    =      -1.0478563937017991 [Eh]
	 SCS Total Energy          =    -244.7117687089598235 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:12:31 2019
Module time:
	user time   =      10.60 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5961.49 seconds =      99.36 minutes
	system time =      57.91 seconds =       0.97 minutes
	total time  =       2136 seconds =      35.60 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70994215682413)

   ==> 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 13:12:31 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 = 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            5.503347511957    -0.298918125843     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13181  B =      0.00431  C =      0.00418 [cm^-1]
  Rotational constants: A =   3951.55321  B =    129.29558  C =    125.30165 [MHz]
  Nuclear repulsion =  289.898828421128087

  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 2.7798356993E-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:  -288.40599588212723   -2.88406e+02   2.51518e-01 
   @DF-RHF iter   1:  -424.02114737268488   -1.35615e+02   2.47226e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -413.79827878627049    1.02229e+01   2.08144e-01 DIIS
   @DF-RHF iter   3:  -504.79327707809955   -9.09950e+01   1.16827e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -435.90936385342468    6.88839e+01   8.95705e-02 DIIS
   @DF-RHF iter   5:  -387.55434628954805    4.83550e+01   1.57415e-01 DIIS
   @DF-RHF iter   6:  -389.08390395095097   -1.52956e+00   1.54566e-01 DIIS
   @DF-RHF iter   7:  -422.73690144142114   -3.36530e+01   1.42077e-01 DIIS
   @DF-RHF iter   8:  -423.06842924015052   -3.31528e-01   1.38779e-01 DIIS
   @DF-RHF iter   9:  -423.08024876055174   -1.18195e-02   1.41547e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter  10:  -422.98377613328887    9.64726e-02   1.41842e-01 DIIS
   @DF-RHF iter  11:  -451.25704587628871   -2.82733e+01   1.29170e-01 DIIS
   @DF-RHF iter  12:  -389.28339933607282    6.19736e+01   1.52878e-01 DIIS
   @DF-RHF iter  13:  -453.00329209206905   -6.37199e+01   1.26225e-01 DIIS
   @DF-RHF iter  14:  -453.03333399273697   -3.00419e-02   1.26829e-01 DIIS
   @DF-RHF iter  15:  -453.43170672098609   -3.98373e-01   1.25960e-01 DIIS
   @DF-RHF iter  16:  -453.41862099482103    1.30857e-02   1.25982e-01 DIIS
   @DF-RHF iter  17:  -453.06668356126607    3.51937e-01   1.26599e-01 DIIS
   @DF-RHF iter  18:  -453.80660929911016   -7.39926e-01   1.25421e-01 DIIS
   @DF-RHF iter  19:  -453.75546152686712    5.11478e-02   1.25349e-01 DIIS
   @DF-RHF iter  20:  -453.77392228812840   -1.84608e-02   1.24926e-01 DIIS
   @DF-RHF iter  21:  -453.58493292303348    1.88989e-01   1.25727e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter  22:  -453.49492073974852    9.00122e-02   1.25830e-01 DIIS
   @DF-RHF iter  23:  -478.23349825980335   -2.47386e+01   1.12256e-01 DIIS
   @DF-RHF iter  24:  -478.77710065410452   -5.43602e-01   1.11670e-01 DIIS
   @DF-RHF iter  25:  -478.70396649474560    7.31342e-02   1.09803e-01 DIIS
   @DF-RHF iter  26:  -478.76973094975563   -6.57645e-02   1.11840e-01 DIIS
   @DF-RHF iter  27:  -478.78567296762674   -1.59420e-02   1.12007e-01 DIIS
   @DF-RHF iter  28:  -478.47176887494328    3.13904e-01   1.13542e-01 DIIS
   @DF-RHF iter  29:  -478.54914152186933   -7.73726e-02   1.12009e-01 DIIS
   @DF-RHF iter  30:  -478.76513358791868   -2.15992e-01   1.11317e-01 DIIS
   @DF-RHF iter  31:  -500.28813003392713   -2.15230e+01   9.38767e-02 DIIS
   @DF-RHF iter  32:  -516.50254066565844   -1.62144e+01   8.09554e-02 DIIS
   @DF-RHF iter  33:  -518.95201347285081   -2.44947e+00   7.12986e-02 DIIS
   @DF-RHF iter  34:  -520.77183347410289   -1.81982e+00   6.57570e-02 DIIS
   @DF-RHF iter  35:  -521.97622942718942   -1.20440e+00   5.96211e-02 DIIS
   @DF-RHF iter  36:  -538.57539297744256   -1.65992e+01   2.41970e-02 DIIS
   @DF-RHF iter  37:  -539.08546547056631   -5.10072e-01   1.44280e-02 DIIS
   @DF-RHF iter  38:  -540.10351567897806   -1.01805e+00   8.73901e-03 DIIS
   @DF-RHF iter  39:  -540.18658764838756   -8.30720e-02   4.21007e-03 SOSCF, nmicro = 10
   @DF-RHF iter  40:  -540.21925572657631   -3.26681e-02   1.26877e-04 SOSCF, nmicro = 10
   @DF-RHF iter  41:  -540.21936302752204   -1.07301e-04   1.63247e-06 SOSCF, nmicro = 10
   @DF-RHF iter  42:  -540.21936304113410   -1.36121e-08   2.24401e-10 SOSCF, nmicro = 8
   @DF-RHF iter  43:  -540.21936304113399    1.13687e-13   2.29456e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.702246     2Ap   -15.687786     3Ap   -15.682422  
       4Ap   -11.499477     5Ap   -11.350004     6Ap    -7.545874  
       7Ap    -5.395092     8Ap    -5.393863     1App   -5.393706  
       9Ap    -2.088651    10Ap    -2.088273     2App   -2.088109  
       3App   -2.086837    11Ap    -2.086833    12Ap    -1.424113  
      13Ap    -1.285966    14Ap    -1.277241    15Ap    -1.035487  
      16Ap    -0.937881    17Ap    -0.878313    18Ap    -0.840591  
      19Ap    -0.766248    20Ap    -0.760383     4App   -0.727131  
      21Ap    -0.698115    22Ap    -0.691342     5App   -0.650142  
      23Ap    -0.627784     6App   -0.528836     7App   -0.488460  
      24Ap    -0.214747    25Ap    -0.211265     8App   -0.210693  

    Virtual:                                                              

      26Ap     0.079781     9App    0.106488    27Ap     0.113983  
      28Ap     0.148647    29Ap     0.161946    30Ap     0.174250  
      10App    0.204022    31Ap     0.209812    32Ap     0.229121  
      33Ap     0.292658    34Ap     0.319951    35Ap     0.416514  
      36Ap     0.424203    37Ap     0.467786    38Ap     0.568583  
      11App    0.568940    39Ap     0.594365    40Ap     0.620932  
      12App    0.633041    41Ap     0.646778    42Ap     0.660178  
      43Ap     0.677827    44Ap     0.717766    13App    0.718357  
      45Ap     0.730658    46Ap     0.772330    47Ap     0.780513  
      14App    0.782187    48Ap     0.784209    15App    0.784249  
      49Ap     0.789460    50Ap     0.810057    16App    0.816964  
      51Ap     0.839369    52Ap     0.843641    53Ap     0.868015  
      17App    0.912052    54Ap     0.938565    18App    0.939965  
      55Ap     0.980478    56Ap     0.984730    19App    1.033291  
      57Ap     1.040152    58Ap     1.075894    59Ap     1.203853  
      60Ap     1.218744    61Ap     1.297211    20App    1.321962  
      21App    1.382680    62Ap     1.400240    22App    1.400649  
      23App    1.478598    24App    1.501961    63Ap     1.508530  
      64Ap     1.531849    65Ap     1.619229    25App    1.713352  
      26App    1.771468    66Ap     1.840233    67Ap     1.885938  
      27App    1.946800    68Ap     1.981810    28App    1.989271  
      69Ap     2.023968    29App    2.038842    70Ap     2.052213  
      71Ap     2.077901    72Ap     2.105696    73Ap     2.108561  
      30App    2.167209    74Ap     2.197360    75Ap     2.212155  
      76Ap     2.265768    77Ap     2.373627    78Ap     2.437367  
      79Ap     2.520129    80Ap     2.523135    31App    2.525407  
      81Ap     2.599460    82Ap     2.671940    32App    2.697870  
      83Ap     2.730476    33App    2.752375    34App    2.782383  
      35App    2.880908    84Ap     2.901020    36App    3.026944  
      37App    3.074896    85Ap     3.169217    38App    3.213832  
      86Ap     3.239548    87Ap     3.269132    88Ap     3.284535  
      89Ap     3.358169    90Ap     3.440266    91Ap     3.483526  
      92Ap     3.530229    93Ap     3.914753    94Ap     3.972474  
      39App   19.317808    95Ap    19.324029    96Ap    19.385952  
      97Ap    56.546789  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.21936304113399

   => Energetics <=

    Nuclear Repulsion Energy =            289.8988284211280870
    One-Electron Energy =               -1423.5485547211669655
    Two-Electron Energy =                 593.4303632589047766
    Total Energy =                       -540.2193630411339882


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            5.503347511957    -0.298918125843     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13181  B =      0.00431  C =      0.00418 [cm^-1]
  Rotational constants: A =   3951.55321  B =    129.29558  C =    125.30165 [MHz]
  Nuclear repulsion =  289.898828421128087

  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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.4441635285E-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:  -540.35845674678387   -5.40358e+02   1.34222e-02 
   @DF-RHF iter   1:  -540.51120901855234   -1.52752e-01   4.52719e-04 
   @DF-RHF iter   2:  -540.51300566748216   -1.79665e-03   9.08956e-05 DIIS
   @DF-RHF iter   3:  -540.51316129909935   -1.55632e-04   3.64699e-05 DIIS
   @DF-RHF iter   4:  -540.51318156565640   -2.02666e-05   9.93967e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51318481975511   -3.25410e-06   1.08447e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.51318481975807   -2.95586e-12   9.52783e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.696499     2Ap   -15.682365     3Ap   -15.679580  
       4Ap   -11.493261     5Ap   -11.341612     6Ap    -7.571686  
       7Ap    -5.420348     8Ap    -5.419654     1App   -5.419555  
       9Ap    -2.114310    10Ap    -2.114079     2App   -2.113967  
       3App   -2.113185    11Ap    -2.113182    12Ap    -1.433093  
      13Ap    -1.295998    14Ap    -1.287660    15Ap    -1.041556  
      16Ap    -0.940960    17Ap    -0.874834    18Ap    -0.837318  
      19Ap    -0.762291    20Ap    -0.756542     4App   -0.724604  
      21Ap    -0.714073    22Ap    -0.693520     5App   -0.647648  
      23Ap    -0.626098     6App   -0.525945     7App   -0.486353  
      24Ap    -0.234859    25Ap    -0.231401     8App   -0.230866  

    Virtual:                                                              

      26Ap     0.004793    27Ap     0.034435    28Ap     0.053635  
      29Ap     0.076641     9App    0.080442    30Ap     0.082117  
      10App    0.095310    11App    0.105670    31Ap     0.105675  
      32Ap     0.112039    33Ap     0.119385    34Ap     0.136423  
      12App    0.144766    35Ap     0.146136    36Ap     0.156532  
      13App    0.165338    37Ap     0.179424    14App    0.185741  
      38Ap     0.195680    15App    0.198751    39Ap     0.199289  
      40Ap     0.212318    41Ap     0.222807    16App    0.229035  
      42Ap     0.241788    17App    0.250247    43Ap     0.252758  
      44Ap     0.256430    45Ap     0.263029    46Ap     0.272583  
      18App    0.274498    19App    0.281061    47Ap     0.286683  
      48Ap     0.294846    49Ap     0.309399    20App    0.313428  
      50Ap     0.315097    21App    0.315712    51Ap     0.320534  
      52Ap     0.335418    53Ap     0.342399    22App    0.346868  
      54Ap     0.352899    55Ap     0.365558    56Ap     0.371670  
      23App    0.379173    57Ap     0.395746    58Ap     0.407696  
      24App    0.410002    59Ap     0.412718    25App    0.419354  
      60Ap     0.424721    26App    0.430788    61Ap     0.440571  
      62Ap     0.448965    63Ap     0.454997    27App    0.463116  
      64Ap     0.464991    65Ap     0.484492    66Ap     0.494981  
      28App    0.497713    67Ap     0.499005    29App    0.507543  
      68Ap     0.518171    69Ap     0.520618    70Ap     0.521396  
      30App    0.538145    71Ap     0.548059    72Ap     0.552131  
      73Ap     0.559589    74Ap     0.569869    31App    0.572207  
      75Ap     0.594772    32App    0.614273    76Ap     0.616933  
      33App    0.620037    34App    0.626316    77Ap     0.628371  
      78Ap     0.634993    35App    0.647199    79Ap     0.656304  
      80Ap     0.665971    36App    0.671243    81Ap     0.673011  
      82Ap     0.692554    37App    0.710069    83Ap     0.732012  
      84Ap     0.748169    38App    0.749396    85Ap     0.780684  
      86Ap     0.806290    87Ap     0.817899    39App    0.834201  
      88Ap     0.845789    89Ap     0.854939    40App    0.862440  
      90Ap     0.868409    41App    0.887445    91Ap     0.895563  
      92Ap     0.902453    93Ap     0.914415    94Ap     0.942868  
      95Ap     0.952985    96Ap     0.990857    97Ap     1.001406  
      42App    1.023526    98Ap     1.048252    43App    1.058453  
      99Ap     1.063236   100Ap     1.076410    44App    1.088724  
     101Ap     1.095794   102Ap     1.100781   103Ap     1.130012  
     104Ap     1.145017    45App    1.153998    46App    1.162742  
     105Ap     1.182033    47App    1.193656    48App    1.220804  
     106Ap     1.224038   107Ap     1.236196    49App    1.264761  
     108Ap     1.272546    50App    1.281820   109Ap     1.282390  
      51App    1.282469   110Ap     1.286123    52App    1.290071  
     111Ap     1.299597    53App    1.303131   112Ap     1.306479  
     113Ap     1.330985    54App    1.347807   114Ap     1.382124  
      55App    1.390962   115Ap     1.394123   116Ap     1.397217  
     117Ap     1.444064   118Ap     1.472700    56App    1.473294  
     119Ap     1.474090   120Ap     1.517736   121Ap     1.533218  
     122Ap     1.566472    57App    1.596536   123Ap     1.597973  
      58App    1.605531   124Ap     1.607792   125Ap     1.635149  
      59App    1.649102   126Ap     1.666098   127Ap     1.682094  
     128Ap     1.716047   129Ap     1.723998   130Ap     1.733821  
      60App    1.737298   131Ap     1.777817    61App    1.780363  
      62App    1.816139   132Ap     1.830511    63App    1.926235  
     133Ap     1.927957    64App    1.931836   134Ap     1.946805  
      65App    1.950511   135Ap     1.971726    66App    1.994394  
     136Ap     2.000572   137Ap     2.033968   138Ap     2.048284  
      67App    2.082672   139Ap     2.087857   140Ap     2.095868  
     141Ap     2.113562   142Ap     2.148899   143Ap     2.202183  
      68App    2.278505   144Ap     2.359619   145Ap     2.406239  
     146Ap     2.488599   147Ap     2.508586   148Ap     2.545469  
      69App    2.645799   149Ap     2.655749    70App    2.701997  
     150Ap     2.749585    71App    2.794525   151Ap     2.846017  
     152Ap     2.900356   153Ap     2.930211    72App    2.981220  
     154Ap     2.981221   155Ap     3.012898   156Ap     3.036195  
     157Ap     3.087675    73App    3.089453    74App    3.101906  
     158Ap     3.132441   159Ap     3.143039   160Ap     3.158788  
      75App    3.167038    76App    3.237619    77App    3.256215  
     161Ap     3.261991    78App    3.290496   162Ap     3.307901  
     163Ap     3.340495   164Ap     3.375475    79App    3.383302  
     165Ap     3.385517    80App    3.397503    81App    3.399779  
     166Ap     3.410372    82App    3.424726   167Ap     3.431123  
      83App    3.453253   168Ap     3.460104   169Ap     3.519811  
     170Ap     3.536905   171Ap     3.580067    84App    3.583480  
      85App    3.618841    86App    3.642589   172Ap     3.643345  
      87App    3.643357    88App    3.645412   173Ap     3.645744  
     174Ap     3.651749   175Ap     3.653157   176Ap     3.674673  
     177Ap     3.680530   178Ap     3.693592    89App    3.694381  
      90App    3.727982   179Ap     3.754338    91App    3.759874  
     180Ap     3.765336   181Ap     3.795050    92App    3.845939  
     182Ap     3.856039   183Ap     3.900000    93App    3.924808  
     184Ap     3.975962    94App    3.997173   185Ap     4.029087  
      95App    4.040063   186Ap     4.044050    96App    4.118257  
     187Ap     4.132115    97App    4.142812   188Ap     4.151790  
     189Ap     4.201580   190Ap     4.230873    98App    4.233320  
      99App    4.277939   100App    4.301469   191Ap     4.310939  
     192Ap     4.325290   101App    4.325490   102App    4.336689  
     193Ap     4.338946   194Ap     4.371566   103App    4.389475  
     195Ap     4.410991   104App    4.446936   196Ap     4.455406  
     105App    4.491389   197Ap     4.527695   198Ap     4.532396  
     106App    4.554402   199Ap     4.573996   200Ap     4.604008  
     201Ap     4.634111   202Ap     4.666879   203Ap     4.681836  
     204Ap     4.709948   205Ap     4.732073   107App    4.770884  
     206Ap     4.818501   207Ap     4.874976   208Ap     4.920581  
     209Ap     4.975023   210Ap     5.016073   211Ap     5.038148  
     212Ap     5.048536   108App    5.068926   109App    5.074746  
     213Ap     5.101737   110App    5.115655   214Ap     5.130471  
     111App    5.150620   112App    5.176865   215Ap     5.217679  
     113App    5.243009   114App    5.302924   216Ap     5.344029  
     217Ap     5.369663   115App    5.373539   218Ap     5.436539  
     219Ap     5.484884   116App    5.495296   117App    5.500677  
     220Ap     5.559993   221Ap     5.601387   118App    5.619711  
     222Ap     5.658269   223Ap     5.666133   119App    5.668913  
     120App    5.714176   224Ap     5.735447   225Ap     5.778471  
     121App    5.843534   226Ap     5.878733   122App    5.894335  
     227Ap     5.922038   123App    5.948904   124App    5.968646  
     228Ap     5.989017   229Ap     6.045316   230Ap     6.098183  
     125App    6.118069   231Ap     6.137400   126App    6.187824  
     232Ap     6.208545   233Ap     6.252291   234Ap     6.269511  
     235Ap     6.422154   236Ap     6.550288   237Ap     6.708282  
     238Ap     6.835158   239Ap     6.921496   240Ap     7.074784  
     241Ap     7.152515   242Ap     7.229052   243Ap     7.262557  
     244Ap     7.422851   245Ap    24.520676   246Ap    24.835892  
     247Ap    34.112770   248Ap    34.188529   249Ap    34.632229  
     127App   35.392006   250Ap    35.397797   251Ap    35.443609  
     252Ap    43.648730   253Ap   118.846933  

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

  Energy converged.

  @DF-RHF Final Energy:  -540.51318481975807

   => Energetics <=

    Nuclear Repulsion Energy =            289.8988284211280870
    One-Electron Energy =               -1423.5462257923613834
    Two-Electron Energy =                 593.1342125514751160
    Total Energy =                       -540.5131848197580666



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:   259.9955      Y:   -14.1218      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -269.2332      Y:    15.1556      Z:     0.0000

  Dipole Moment: [e a0]
     X:    -9.2378      Y:     1.0338      Z:     0.0000     Total:     9.2954

  Dipole Moment: [D]
     X:   -23.4800      Y:     2.6276      Z:     0.0000     Total:    23.6266


*** tstop() called on g1 at Wed Mar 13 13:13:07 2019
Module time:
	user time   =     111.89 seconds =       1.86 minutes
	system time =       1.11 seconds =       0.02 minutes
	total time  =         36 seconds =       0.60 minutes
Total time:
	user time   =    6073.38 seconds =     101.22 minutes
	system time =      59.02 seconds =       0.98 minutes
	total time  =       2172 seconds =      36.20 minutes

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


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -540.5131848197580666 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4522968424085662 [Eh]
	 Opposite-Spin Energy      =      -1.1887856119785465 [Eh]
	 Correlation Energy        =      -1.6410824543871128 [Eh]
	 Total Energy              =    -542.1542672741451270 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1507656141361887 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4265427343742558 [Eh]
	 SCS Correlation Energy    =      -1.5773083485104444 [Eh]
	 SCS Total Energy          =    -542.0904931682684946 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:13:12 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   =    6086.96 seconds =     101.45 minutes
	system time =      59.45 seconds =       0.99 minutes
	total time  =       2177 seconds =      36.28 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.15426727414513)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.045954461608        0.000000000000        0.000000000000
        2     -542.154267274145      -67.967318838870      -67.967318838870

   => 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   -67.967319
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 13:13:13 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            5.603119551745    -0.292169787050     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13178  B =      0.00416  C =      0.00404 [cm^-1]
  Rotational constants: A =   3950.76357  B =    124.82181  C =    121.09477 [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 2.7798372936E-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:   -30.95278162723618   -3.09528e+01   2.38985e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [     9,    4 ]

   @DF-RHF iter   1:  -161.81002781513646   -1.30857e+02   2.70578e-01 
   @DF-RHF iter   2:  -290.15889403457470   -1.28349e+02   1.56284e-01 DIIS
   @DF-RHF iter   3:  -295.16761283563437   -5.00872e+00   3.29618e-02 DIIS
   @DF-RHF iter   4:  -296.67563368668402   -1.50802e+00   8.12054e-03 DIIS
   @DF-RHF iter   5:  -296.72304397253907   -4.74103e-02   1.56578e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72601024456924   -2.96627e-03   2.09310e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72601224818629   -2.00362e-06   2.96605e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72601224819090   -4.60432e-12   6.36918e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.435748     2Ap    -5.284262     3Ap    -5.284064  
       1App   -5.284033     4Ap    -1.977783     5Ap    -1.977726  
       2App   -1.977695     3App   -1.977485     6Ap    -1.977484  
       7Ap    -0.582682     4App   -0.104243     8Ap    -0.104194  
       9Ap    -0.103646  

    Virtual:                                                              

      10Ap     0.169450    11Ap     0.216675    12Ap     0.252546  
      13Ap     0.306577     5App    0.316750    14Ap     0.322316  
      15Ap     0.375076    16Ap     0.410321    17Ap     0.427351  
       6App    0.475123    18Ap     0.484505    19Ap     0.559411  
      20Ap     0.578027     7App    0.610079    21Ap     0.622055  
      22Ap     0.666313    23Ap     0.690405     8App    0.691784  
      24Ap     0.726806    25Ap     0.778466     9App    0.779760  
      10App    0.823305    26Ap     0.829261    27Ap     0.837009  
      28Ap     0.852809    29Ap     0.871471    11App    0.890961  
      30Ap     0.890972    12App    0.891136    31Ap     0.891448  
      32Ap     0.905809    13App    0.941079    33Ap     1.001727  
      34Ap     1.011543    35Ap     1.091743    36Ap     1.162140  
      37Ap     1.192178    38Ap     1.313632    39Ap     1.367827  
      14App    1.608217    40Ap     1.668491    41Ap     1.742419  
      42Ap     1.763889    43Ap     1.815700    44Ap     1.836742  
      45Ap     1.861700    46Ap     1.950118    47Ap     2.029897  
      15App    2.030780    16App    2.109118    17App    2.134897  
      48Ap     2.140689    49Ap     2.186632    18App    2.235878  
      50Ap     2.257183    19App    2.271033    51Ap     2.292690  
      20App    2.319406    52Ap     2.353801    21App    2.355120  
      53Ap     2.407067    54Ap     2.429940    55Ap     2.445463  
      22App    2.472518    56Ap     2.518563    23App    2.538499  
      57Ap     2.667434    58Ap     2.714278    59Ap     2.733821  
      24App    2.765641    60Ap     2.788130    61Ap     2.923892  
      25App    2.926080    26App    2.934490    62Ap     3.008521  
      63Ap     3.044770    64Ap     3.120963    27App    3.207039  
      65Ap     3.207891    66Ap     3.230870    67Ap     3.295693  
      68Ap     3.332540    69Ap     3.437535    70Ap     3.513513  
      28App    3.537630    71Ap     3.583045    72Ap     3.668229  
      73Ap     3.967653    29App    3.987787    30App    4.010594  
      31App    4.078397    32App    4.123613    33App    4.145336  
      34App    4.182078    35App    4.305648    74Ap     4.323302  
      75Ap     4.348966    36App    4.424047    76Ap     4.430608  
      37App    4.455731    77Ap     4.514959    78Ap     4.681572  
      79Ap     4.830922    80Ap     4.946767    81Ap     5.060587  
      82Ap     5.107310    38App    5.257355    83Ap     5.290288  
      84Ap     5.481040    85Ap     5.911741    86Ap     6.247106  
      87Ap     6.275090    88Ap     6.367380    89Ap     6.411249  
      39App   19.427241    90Ap    19.432217    91Ap    19.483180  
      92Ap    19.515026    93Ap    19.755925    94Ap    26.753956  
      95Ap    26.887192    96Ap    26.980434    97Ap    56.653152  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.72601224819090

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3099344384331744
    Two-Electron Energy =                 228.5839221902423049
    Total Energy =                       -296.7260122481908411


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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            5.603119551745    -0.292169787050     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13178  B =      0.00416  C =      0.00404 [cm^-1]
  Rotational constants: A =   3950.76357  B =    124.82181  C =    121.09477 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.4597233876E-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:  -296.73052817503958   -2.96731e+02   1.23445e-03 
   @DF-RHF iter   1:  -296.74247284348240   -1.19447e-02   1.62113e-04 
   @DF-RHF iter   2:  -296.74351449134275   -1.04165e-03   4.92771e-05 DIIS
   @DF-RHF iter   3:  -296.74365192119978   -1.37430e-04   9.59906e-06 DIIS
   @DF-RHF iter   4:  -296.74365494623021   -3.02503e-06   3.47429e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74365530853197   -3.62302e-07   1.64329e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74365530853248   -5.11591e-13   1.59881e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap    -7.464811     2Ap    -5.312995     1App   -5.312995  
       3Ap    -5.312995     4Ap    -2.006895     5Ap    -2.006893  
       2App   -2.006893     6Ap    -2.006891     3App   -2.006891  
       7Ap    -0.607838     4App   -0.126224     8Ap    -0.126217  
       9Ap    -0.126183  

    Virtual:                                                              

      10Ap     0.116602    11Ap     0.147045    12Ap     0.170236  
       5App    0.182685    13Ap     0.186637    14Ap     0.190851  
      15Ap     0.203309     6App    0.207894    16Ap     0.225756  
      17Ap     0.228934    18Ap     0.248888     7App    0.254446  
      19Ap     0.275146    20Ap     0.287765     8App    0.289415  
      21Ap     0.301604    22Ap     0.310397    23Ap     0.313365  
       9App    0.322834    10App    0.330332    24Ap     0.339657  
      11App    0.351336    12App    0.354288    25Ap     0.357462  
      26Ap     0.363464    27Ap     0.367558    28Ap     0.370236  
      29Ap     0.380997    30Ap     0.406492    13App    0.408440  
      31Ap     0.409760    14App    0.417651    32Ap     0.422587  
      15App    0.432350    33Ap     0.433789    34Ap     0.449222  
      16App    0.457566    35Ap     0.463210    36Ap     0.477046  
      17App    0.488798    37Ap     0.488955    38Ap     0.494493  
      39Ap     0.507089    18App    0.519542    40Ap     0.528966  
      19App    0.534191    41Ap     0.542529    42Ap     0.552651  
      20App    0.556079    43Ap     0.559299    21App    0.566539  
      44Ap     0.581063    45Ap     0.598812    46Ap     0.603225  
      22App    0.609421    47Ap     0.618631    48Ap     0.634227  
      49Ap     0.648050    50Ap     0.651718    23App    0.658028  
      51Ap     0.659516    24App    0.665649    52Ap     0.675812  
      53Ap     0.698073    25App    0.710562    54Ap     0.710992  
      55Ap     0.719459    26App    0.720539    56Ap     0.724269  
      27App    0.725138    28App    0.739604    57Ap     0.740979  
      29App    0.742623    58Ap     0.750472    30App    0.763857  
      59Ap     0.781436    60Ap     0.784217    61Ap     0.790161  
      31App    0.800004    62Ap     0.821138    63Ap     0.830567  
      64Ap     0.837546    65Ap     0.852658    66Ap     0.861425  
      67Ap     0.873439    32App    0.880483    68Ap     0.887331  
      33App    0.900514    69Ap     0.935296    34App    0.939461  
      70Ap     0.967789    71Ap     0.975775    35App    1.001044  
      72Ap     1.003567    73Ap     1.034128    74Ap     1.047461  
      75Ap     1.079111    76Ap     1.099381    77Ap     1.120906  
      78Ap     1.131728    36App    1.135985    79Ap     1.206952  
      80Ap     1.264389    81Ap     1.314055    37App    1.325075  
      82Ap     1.364279    83Ap     1.380729    38App    1.386435  
      84Ap     1.387126    39App    1.387213    40App    1.388310  
      85Ap     1.392899    41App    1.393798    86Ap     1.403811  
      87Ap     1.414531    42App    1.415132    88Ap     1.431965  
      89Ap     1.464152    43App    1.465184    90Ap     1.477700  
      91Ap     1.483867    44App    1.484189    92Ap     1.490677  
      45App    1.498949    93Ap     1.512986    46App    1.530162  
      94Ap     1.532408    95Ap     1.576122    47App    1.587835  
      96Ap     1.591746    97Ap     1.596011    48App    1.622835  
      98Ap     1.633582    99Ap     1.652753    49App    1.656625  
     100Ap     1.659333    50App    1.678834   101Ap     1.687922  
     102Ap     1.697902    51App    1.699069   103Ap     1.709711  
     104Ap     1.717207    52App    1.718307   105Ap     1.729923  
     106Ap     1.742291   107Ap     1.767371    53App    1.767952  
      54App    1.799884   108Ap     1.803172   109Ap     1.826284  
     110Ap     1.838769   111Ap     1.860718   112Ap     1.888223  
      55App    1.889651   113Ap     1.902296   114Ap     1.916679  
      56App    1.935708   115Ap     1.941076   116Ap     2.022818  
      57App    2.026959    58App    2.031471   117Ap     2.035440  
      59App    2.039696   118Ap     2.068300   119Ap     2.080198  
     120Ap     2.111723   121Ap     2.151945    60App    2.160133  
     122Ap     2.172870   123Ap     2.226935    61App    2.227345  
      62App    2.257050   124Ap     2.259578   125Ap     2.375101  
     126Ap     2.399831    63App    2.461043   127Ap     2.473525  
      64App    2.474514   128Ap     2.498481   129Ap     2.552402  
     130Ap     2.585530   131Ap     2.599054    65App    2.682830  
     132Ap     2.698121    66App    2.767705   133Ap     2.788232  
     134Ap     2.876198   135Ap     2.949634   136Ap     2.978142  
     137Ap     3.135916   138Ap     3.178562   139Ap     3.199063  
     140Ap     3.323689   141Ap     3.335189   142Ap     3.542315  
     143Ap     3.591138    67App    3.722064   144Ap     3.740111  
      68App    3.749118   145Ap     3.749150    69App    3.749292  
     146Ap     3.751764    70App    3.751834   147Ap     3.762935  
      71App    3.796567   148Ap     3.800677    72App    3.837214  
      73App    3.906005    74App    3.925111   149Ap     3.935822  
      75App    3.946145    76App    3.960772   150Ap     4.003325  
      77App    4.020743   151Ap     4.025919   152Ap     4.107337  
      78App    4.111321    79App    4.119785   153Ap     4.138145  
     154Ap     4.154059   155Ap     4.217395   156Ap     4.232815  
      80App    4.268639   157Ap     4.294048   158Ap     4.322660  
      81App    4.323517   159Ap     4.335434   160Ap     4.396328  
      82App    4.411425    83App    4.452375   161Ap     4.454099  
      84App    4.477336   162Ap     4.497494   163Ap     4.536838  
      85App    4.566723   164Ap     4.579020   165Ap     4.639902  
     166Ap     4.664379    86App    4.672155   167Ap     4.680304  
      87App    4.682471    88App    4.705444   168Ap     4.726588  
      89App    4.732192   169Ap     4.752287    90App    4.765544  
      91App    4.784620   170Ap     4.800120   171Ap     4.807253  
     172Ap     4.830409   173Ap     4.862684    92App    4.864719  
     174Ap     4.873091    93App    4.874434    94App    4.904390  
      95App    4.920792   175Ap     4.923740   176Ap     4.937565  
      96App    4.940901   177Ap     4.956399    97App    4.958708  
      98App    4.967044   178Ap     4.969461    99App    4.996198  
     179Ap     5.000245   180Ap     5.012497   181Ap     5.044256  
     182Ap     5.062773   183Ap     5.091519   100App    5.104692  
     184Ap     5.112022   101App    5.123965   185Ap     5.178235  
     186Ap     5.196995   102App    5.207698   187Ap     5.263641  
     188Ap     5.268273   189Ap     5.319958   103App    5.322088  
     190Ap     5.361881   191Ap     5.404349   192Ap     5.475148  
     193Ap     5.494859   194Ap     5.526467   104App    5.529522  
     195Ap     5.570721   196Ap     5.583652   197Ap     5.638334  
     198Ap     5.714374   199Ap     5.819867   200Ap     5.867626  
     201Ap     5.890293   202Ap     5.952743   203Ap     5.961598  
     105App    6.015906   204Ap     6.092253   106App    6.126954  
     205Ap     6.239085   206Ap     6.253948   107App    6.265756  
     108App    6.351064   207Ap     6.397548   109App    6.402185  
     110App    6.484716   208Ap     6.502511   111App    6.509521  
     112App    6.550662   209Ap     6.582577   113App    6.631427  
     210Ap     6.660130   114App    6.789797   211Ap     6.793156  
     115App    6.826315   212Ap     6.836438   213Ap     6.972559  
     214Ap     7.010538   116App    7.098950   215Ap     7.161000  
     216Ap     7.173681   117App    7.233800   118App    7.326150  
     217Ap     7.336716   119App    7.380032   120App    7.422212  
     121App    7.446736   122App    7.451656   218Ap     7.497029  
     123App    7.550092   124App    7.596262   219Ap     7.627156  
     220Ap     7.702652   125App    7.791820   221Ap     7.867438  
     126App    7.936835   222Ap     7.977498   223Ap     7.996520  
     224Ap     8.092242   225Ap     8.135057   226Ap     8.207724  
     227Ap     8.374789   228Ap     8.410989   229Ap     8.713436  
     230Ap     8.750971   231Ap     8.867032   232Ap     8.881335  
     233Ap     8.969778   234Ap     9.460419   235Ap     9.500753  
     236Ap     9.544335   237Ap     9.629082   238Ap     9.840412  
     239Ap     9.877588   240Ap    11.523896   241Ap    11.704821  
     242Ap    14.973577   243Ap    15.028381   244Ap    15.383712  
     127App   35.498393   245Ap    35.503941   246Ap    35.547807  
     247Ap    43.748370   248Ap    67.409801   249Ap    67.603980  
     250Ap    94.720010   251Ap    94.811594   252Ap    95.270711  
     253Ap   118.951986  

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

  Energy converged.

  @DF-RHF Final Energy:  -296.74365530853248

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6378693352452274
    Two-Electron Energy =                 227.8942140267127456
    Total Energy =                       -296.7436553085324817



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:   264.7090      Y:   -13.8030      Z:     0.0000

  Electronic Dipole Moment: [e a0]
     X:  -275.2999      Y:    14.3550      Z:     0.0000

  Dipole Moment: [e a0]
     X:   -10.5909      Y:     0.5519      Z:     0.0000     Total:    10.6052

  Dipole Moment: [D]
     X:   -26.9193      Y:     1.4029      Z:     0.0000     Total:    26.9558


*** tstop() called on g1 at Wed Mar 13 13:13:41 2019
Module time:
	user time   =      80.95 seconds =       1.35 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =    6168.35 seconds =     102.81 minutes
	system time =      59.99 seconds =       1.00 minutes
	total time  =       2206 seconds =      36.77 minutes

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


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -296.7436553085324817 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2117541951629963 [Eh]
	 Opposite-Spin Energy      =      -0.3804979553612731 [Eh]
	 Correlation Energy        =      -0.5922521505242693 [Eh]
	 Total Energy              =    -297.3359074590567275 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0705847317209987 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4565975464335277 [Eh]
	 SCS Correlation Energy    =      -0.5271822781545265 [Eh]
	 SCS Total Energy          =    -297.2708375866869801 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:13:47 2019
Module time:
	user time   =       9.49 seconds =       0.16 minutes
	system time =       0.29 seconds =       0.00 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    6177.84 seconds =     102.96 minutes
	system time =      60.28 seconds =       1.00 minutes
	total time  =       2212 seconds =      36.87 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33590745905673)

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


*** tstart() called on g1
*** at Wed Mar 13 13:13:47 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)           5.603119551745    -0.292169787050     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13178  B =      0.00416  C =      0.00404 [cm^-1]
  Rotational constants: A =   3950.76357  B =    124.82181  C =    121.09477 [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 2.7798372936E-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:  -241.09127041305257   -2.41091e+02   8.20759e-02 
   @DF-RHF iter   1:  -243.22960438749394   -2.13833e+00   1.03471e-02 
   @DF-RHF iter   2:  -243.36107766488919   -1.31473e-01   4.27388e-03 DIIS
   @DF-RHF iter   3:  -243.38497685154434   -2.38992e-02   1.01874e-03 DIIS
   @DF-RHF iter   4:  -243.38724499251688   -2.26814e-03   2.60243e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38742147733402   -1.76485e-04   8.24191e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38742147917998   -1.84596e-09   4.56616e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.793841     2Ap   -15.792124     3Ap   -15.791974  
       4Ap   -11.601080     5Ap   -11.447497     6Ap    -1.525460  
       7Ap    -1.389837     8Ap    -1.375725     9Ap    -1.136074  
      10Ap    -1.037862    11Ap    -0.979945    12Ap    -0.940646  
      13Ap    -0.865169    14Ap    -0.861587     1App   -0.827969  
      15Ap    -0.801282     2App   -0.746794    16Ap    -0.727888  
       3App   -0.623849     4App   -0.594410  

    Virtual:                                                              

      17Ap    -0.022379     5App    0.006779    18Ap     0.011689  
      19Ap     0.026347    20Ap     0.052788    21Ap     0.077340  
      22Ap     0.082730    23Ap     0.114710     6App    0.116608  
      24Ap     0.119610    25Ap     0.161724     7App    0.162668  
      26Ap     0.167912    27Ap     0.206987    28Ap     0.224194  
      29Ap     0.314104    30Ap     0.326580    31Ap     0.368809  
       8App    0.470430    32Ap     0.496711    33Ap     0.519870  
       9App    0.533819    34Ap     0.545096    35Ap     0.565462  
      36Ap     0.574810    37Ap     0.696942    38Ap     0.703308  
      10App    0.723509    39Ap     0.724986    40Ap     0.742774  
      41Ap     0.775669    42Ap     0.785878    11App    0.817742  
      12App    0.839296    43Ap     0.857543    44Ap     0.882831  
      45Ap     0.902459    13App    0.927047    46Ap     0.933426  
      47Ap     0.945537    14App    0.977932    48Ap     0.978497  
      15App    0.980294    49Ap     0.980344    50Ap     0.994226  
      16App    1.081528    51Ap     1.085106    52Ap     1.097244  
      53Ap     1.109851    54Ap     1.136271    55Ap     1.195120  
      17App    1.219671    18App    1.288362    56Ap     1.297150  
      19App    1.300197    20App    1.378069    21App    1.397817  
      57Ap     1.404621    58Ap     1.434061    59Ap     1.517118  
      22App    1.618359    23App    1.666594    60Ap     1.743793  
      61Ap     1.785652    24App    1.849555    62Ap     1.882365  
      25App    1.891280    63Ap     1.927421    26App    1.939908  
      64Ap     1.951889    65Ap     1.975882    66Ap     2.000987  
      67Ap     2.012951    27App    2.066012    68Ap     2.093448  
      69Ap     2.106339    70Ap     2.164343    71Ap     2.270379  
      72Ap     2.331963    73Ap     2.414951    28App    2.423635  
      74Ap     2.431533    75Ap     2.500543    76Ap     2.566775  
      29App    2.595258    77Ap     2.630715    30App    2.652803  
      31App    2.686291    32App    2.778285    78Ap     2.802287  
      33App    2.927555    34App    2.972888    79Ap     3.068352  
      35App    3.115650    80Ap     3.138226    81Ap     3.166386  
      82Ap     3.182268    83Ap     3.257912    84Ap     3.338604  
      85Ap     3.386317    86Ap     3.423786    87Ap     3.809386  
      88Ap     3.873260    36App    7.730019    89Ap     7.732105  
      90Ap     7.754488    91Ap     9.156755    37App   10.161440  
      92Ap    10.161589    38App   10.161899    93Ap    10.161907  
      94Ap    10.165141    39App   53.944403    95Ap    53.952886  
      96Ap    54.046094    97Ap   128.352250  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.38742147917998

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9388820176899344
    Two-Electron Energy =                 266.1084286541826032
    Total Energy =                       -243.3874214791799773


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

   => Loading Basis Set <=

    Name: ANONYMOUS0C19A89F
    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)           5.603119551745    -0.292169787050     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13178  B =      0.00416  C =      0.00404 [cm^-1]
  Rotational constants: A =   3950.76357  B =    124.82181  C =    121.09477 [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: ANONYMOUS0C19A89F
    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: ANONYMOUS0C19A89F
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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 ANONYMOUS0C19A89F

  ==> 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: (ANONYMOUS0C19A89F 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 1.4597233876E-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:  -243.52207624232199   -2.43522e+02   1.33631e-02 
   @DF-RHF iter   1:  -243.66290119887725   -1.40825e-01   4.22574e-04 
   @DF-RHF iter   2:  -243.66383730522978   -9.36106e-04   7.48808e-05 DIIS
   @DF-RHF iter   3:  -243.66390102270998   -6.37175e-05   2.76044e-05 DIIS
   @DF-RHF iter   4:  -243.66391050012743   -9.47742e-06   7.09806e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391152366515   -1.02354e-06   1.55066e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391152366506    8.52651e-14   7.92369e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1Ap   -15.789515     2Ap   -15.789430     3Ap   -15.787252  
       4Ap   -11.595725     5Ap   -11.440119     6Ap    -1.535204  
       7Ap    -1.400467     8Ap    -1.387147     9Ap    -1.142972  
      10Ap    -1.041995    11Ap    -0.976962    12Ap    -0.938346  
      13Ap    -0.861699    14Ap    -0.858976     1App   -0.826239  
      15Ap    -0.797591     2App   -0.745550    16Ap    -0.727184  
       3App   -0.622279     4App   -0.592861  

    Virtual:                                                              

      17Ap    -0.085003    18Ap    -0.058927    19Ap    -0.054286  
       5App   -0.038802    20Ap    -0.032091    21Ap    -0.025376  
       6App   -0.011922    22Ap    -0.011919    23Ap    -0.010947  
      24Ap     0.007869     7App    0.018494    25Ap     0.032299  
      26Ap     0.037779    27Ap     0.046455     8App    0.049151  
      28Ap     0.059825     9App    0.061032    10App    0.070462  
      29Ap     0.074185    30Ap     0.093737    31Ap     0.097290  
      11App    0.103627    12App    0.118196    32Ap     0.119754  
      13App    0.121846    33Ap     0.123775    34Ap     0.134262  
      14App    0.139135    35Ap     0.141833    36Ap     0.146123  
      37Ap     0.152801    15App    0.158890    38Ap     0.163596  
      39Ap     0.172921    40Ap     0.175938    41Ap     0.184940  
      16App    0.185380    17App    0.198190    42Ap     0.205149  
      43Ap     0.215506    44Ap     0.224168    18App    0.224449  
      45Ap     0.236506    46Ap     0.244227    47Ap     0.250665  
      19App    0.255557    48Ap     0.259786    49Ap     0.278368  
      20App    0.281641    50Ap     0.287321    51Ap     0.301074  
      21App    0.314970    52Ap     0.315881    53Ap     0.322706  
      22App    0.329647    54Ap     0.333982    23App    0.336662  
      55Ap     0.351533    56Ap     0.363062    57Ap     0.370683  
      58Ap     0.381107    24App    0.393035    59Ap     0.393732  
      60Ap     0.403539    25App    0.407509    61Ap     0.420957  
      62Ap     0.425839    63Ap     0.428954    64Ap     0.437263  
      26App    0.441050    65Ap     0.455577    66Ap     0.462720  
      27App    0.472436    67Ap     0.479541    68Ap     0.513647  
      28App    0.522502    69Ap     0.525701    29App    0.540874  
      30App    0.557605    70Ap     0.561827    71Ap     0.572989  
      31App    0.588060    72Ap     0.594708    32App    0.607202  
      73Ap     0.616359    33App    0.617292    74Ap     0.619036  
      34App    0.628206    75Ap     0.635563    76Ap     0.643379  
      35App    0.653030    77Ap     0.661916    78Ap     0.681885  
      79Ap     0.684424    80Ap     0.709521    81Ap     0.721559  
      36App    0.738797    82Ap     0.758860    83Ap     0.762110  
      37App    0.764348    84Ap     0.773231    38App    0.785185  
      85Ap     0.793424    86Ap     0.808561    87Ap     0.836824  
      88Ap     0.856949    89Ap     0.885424    90Ap     0.891175  
      39App    0.927190    91Ap     0.950236    92Ap     0.955387  
      40App    0.961321    93Ap     0.970271    94Ap     0.986094  
      41App    0.987051    95Ap     1.001936    96Ap     1.020174  
      97Ap     1.038926    42App    1.056418    43App    1.065626  
      98Ap     1.077866    44App    1.088904    99Ap     1.111528  
      45App    1.117297   100Ap     1.124194   101Ap     1.149758  
      46App    1.166841   102Ap     1.179987    47App    1.204474  
     103Ap     1.210172   104Ap     1.236520    48App    1.243528  
      49App    1.287132   105Ap     1.287196   106Ap     1.299380  
     107Ap     1.335592   108Ap     1.368118    50App    1.369592  
     109Ap     1.377481   110Ap     1.412185   111Ap     1.438347  
     112Ap     1.461518   113Ap     1.490991    51App    1.505389  
     114Ap     1.526192    52App    1.550207   115Ap     1.569249  
     116Ap     1.599210   117Ap     1.619196   118Ap     1.634633  
      53App    1.640139   119Ap     1.671438    54App    1.677934  
      55App    1.715064   120Ap     1.732280   121Ap     1.847924  
      56App    1.849167    57App    1.861978   122Ap     1.865768  
      58App    1.872284    59App    1.873339   123Ap     1.873418  
     124Ap     1.875244    60App    1.879423    61App    1.896525  
     125Ap     1.899380   126Ap     1.909796   127Ap     1.935188  
     128Ap     1.942114   129Ap     1.959092    62App    1.978590  
     130Ap     1.991027   131Ap     1.994235   132Ap     2.012367  
     133Ap     2.043409   134Ap     2.102617    63App    2.174298  
      64App    2.208787   135Ap     2.210299    65App    2.214156  
     136Ap     2.228336   137Ap     2.246974   138Ap     2.280016  
     139Ap     2.306540   140Ap     2.386542   141Ap     2.408045  
     142Ap     2.443866    66App    2.547138   143Ap     2.548176  
      67App    2.602951   144Ap     2.645683    68App    2.689433  
     145Ap     2.748104   146Ap     2.802314   147Ap     2.832186  
     148Ap     2.878573    69App    2.884003   149Ap     2.905087  
     150Ap     2.933421   151Ap     2.978985    70App    2.991989  
      71App    3.002301   152Ap     3.032863   153Ap     3.042633  
     154Ap     3.056046    72App    3.064808    73App    3.139555  
      74App    3.158148   155Ap     3.160443    75App    3.186068  
     156Ap     3.207454   157Ap     3.240115   158Ap     3.276093  
      76App    3.282097   159Ap     3.284829    77App    3.296927  
      78App    3.299463   160Ap     3.303094    79App    3.326950  
     161Ap     3.332914    80App    3.351470   162Ap     3.362798  
     163Ap     3.418431   164Ap     3.437247   165Ap     3.470991  
      81App    3.486819    82App    3.521626   166Ap     3.553534  
     167Ap     3.567322   168Ap     3.587595    83App    3.591588  
      84App    3.628995   169Ap     3.642690    85App    3.658196  
     170Ap     3.663455   171Ap     3.693253    86App    3.735196  
     172Ap     3.748635   173Ap     3.801353    87App    3.822677  
     174Ap     3.876751    88App    3.901474   175Ap     3.930081  
      89App    3.932222   176Ap     3.942664    90App    4.018531  
     177Ap     4.031763    91App    4.042534   178Ap     4.050279  
     179Ap     4.093522   180Ap     4.115341    92App    4.124391  
     181Ap     4.141386    93App    4.179390    94App    4.206255  
     182Ap     4.209162    95App    4.215576   183Ap     4.224453  
     184Ap     4.237657    96App    4.239070   185Ap     4.271404  
      97App    4.287783   186Ap     4.307061    98App    4.346697  
     187Ap     4.357440    99App    4.387517   188Ap     4.428295  
     189Ap     4.432095   100App    4.454574   190Ap     4.467550  
     191Ap     4.506297   192Ap     4.531576   193Ap     4.563084  
     194Ap     4.578107   195Ap     4.605559   196Ap     4.627577  
     101App    4.671303   197Ap     4.714660   198Ap     4.821387  
     199Ap     4.867667   200Ap     4.918868   201Ap     4.939325  
     202Ap     4.944891   102App    4.964342   103App    4.980909  
     203Ap     4.993464   104App    5.017020   204Ap     5.028150  
     105App    5.044841   106App    5.073132   205Ap     5.112157  
     107App    5.142798   108App    5.201956   206Ap     5.242862  
     109App    5.271453   207Ap     5.273799   208Ap     5.333750  
     209Ap     5.385117   110App    5.392990   111App    5.401183  
     210Ap     5.457031   211Ap     5.498493   112App    5.515838  
     212Ap     5.555905   213Ap     5.567733   113App    5.571183  
     114App    5.610730   214Ap     5.635293   215Ap     5.675429  
     115App    5.744110   216Ap     5.777907   116App    5.795055  
     217Ap     5.819016   117App    5.851355   118App    5.866717  
     218Ap     5.890523   219Ap     5.941316   220Ap     5.990516  
     119App    6.012858   221Ap     6.034577   120App    6.085258  
     222Ap     6.106269   223Ap     6.148384   224Ap     6.170959  
     225Ap     6.318214   226Ap     6.441977   227Ap     6.603777  
     228Ap     6.735019   229Ap     6.817168   230Ap     6.969445  
     231Ap     7.049740   232Ap     7.124574   233Ap     7.163253  
     234Ap     7.319839   121App   10.037864   235Ap    10.044392  
     236Ap    10.090969   122App   10.095265   123App   10.095595  
     237Ap    10.095605   124App   10.096861   238Ap    10.099748  
     239Ap    10.104796   240Ap    10.121127   125App   12.574390  
     241Ap    12.576245   126App   12.580744   242Ap    12.598426  
     243Ap    12.629755   244Ap    16.925796   245Ap    24.417768  
     246Ap    24.736862   247Ap    34.014659   248Ap    34.080562  
     249Ap    34.527041   127App   84.029081   250Ap    84.035631  
     251Ap    84.087177   252Ap    88.105790   253Ap   288.908898  

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

  Energy converged.

  @DF-RHF Final Energy:  -243.66391152366506

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4988577672550036
    Two-Electron Energy =                 266.3919143592626142
    Total Energy =                       -243.6639115236650355



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:     0.5629      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5629      Z:     0.0000     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0248      Y:     1.4306      Z:     0.0000     Total:     1.4308


*** tstop() called on g1 at Wed Mar 13 13:14:19 2019
Module time:
	user time   =      92.09 seconds =       1.53 minutes
	system time =       0.80 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    6269.94 seconds =     104.50 minutes
	system time =      61.08 seconds =       1.02 minutes
	total time  =       2244 seconds =      37.40 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:14:19 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS0C19A89F 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: (ANONYMOUS0C19A89F 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          =    -243.6639115236650639 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392820401592816 [Eh]
	 Opposite-Spin Energy      =      -0.8067387010350440 [Eh]
	 Correlation Energy        =      -1.0460207411943254 [Eh]
	 Total Energy              =    -244.7099322648593898 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797606800530938 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9680864412420527 [Eh]
	 SCS Correlation Energy    =      -1.0478471212951466 [Eh]
	 SCS Total Energy          =    -244.7117586449602129 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:14:23 2019
Module time:
	user time   =      10.69 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6280.63 seconds =     104.68 minutes
	system time =      61.43 seconds =       1.02 minutes
	total time  =       2248 seconds =      37.47 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70993226485939)

   ==> 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 13:14:23 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 = 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            5.603119551745    -0.292169787050     0.000000000000   126.904472681000

  Running in cs symmetry.

  Rotational constants: A =      0.13178  B =      0.00416  C =      0.00404 [cm^-1]
  Rotational constants: A =   3950.76357  B =    124.82181  C =    121.09477 [MHz]
  Nuclear repulsion =  288.210832808895191

  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 2.7798372936E-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:  -288.39990764156937   -2.88400e+02   2.47142e-01 
   @DF-RHF iter   1:  -423.44284165711588   -1.35043e+02   2.48675e-01 
    Occupation by irrep:
             Ap   App 
    DOCC [    25,    8 ]

   @DF-RHF iter   2:  -413.44135274358644    1.00015e+01   2.06593e-01 DIIS
   @DF-RHF iter   3:  -504.75961701475904   -9.13183e+01   1.16709e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    27,    6 ]

   @DF-RHF iter   4:  -435.16801809717765    6.95916e+01   8.85277e-02 DIIS
   @DF-RHF iter   5:  -386.21224302313533    4.89558e+01   1.58934e-01 DIIS
   @DF-RHF iter   6:  -387.62256576093944   -1.41032e+00   1.55095e-01 DIIS
   @DF-RHF iter   7:  -388.04636205985975   -4.23796e-01   1.53916e-01 DIIS
   @DF-RHF iter   8:  -388.47150833893727   -4.25146e-01   1.54038e-01 DIIS
   @DF-RHF iter   9:  -422.28194819820396   -3.38104e+01   1.42724e-01 DIIS
   @DF-RHF iter  10:  -450.76966838512152   -2.84877e+01   1.29564e-01 DIIS
   @DF-RHF iter  11:  -451.20348645110187   -4.33818e-01   1.29784e-01 DIIS
   @DF-RHF iter  12:  -388.66112759352762    6.25424e+01   1.55534e-01 DIIS
   @DF-RHF iter  13:  -452.90296362933964   -6.42418e+01   1.26477e-01 DIIS
   @DF-RHF iter  14:  -453.16427716184398   -2.61314e-01   1.25818e-01 DIIS
   @DF-RHF iter  15:  -452.99844519888086    1.65832e-01   1.26121e-01 DIIS
   @DF-RHF iter  16:  -452.94544096954985    5.30042e-02   1.25250e-01 DIIS
   @DF-RHF iter  17:  -453.02597844867665   -8.05375e-02   1.24253e-01 DIIS
   @DF-RHF iter  18:  -452.79963186345640    2.26347e-01   1.26617e-01 DIIS
   @DF-RHF iter  19:  -453.11725283187792   -3.17621e-01   1.25551e-01 DIIS
   @DF-RHF iter  20:  -453.35825266661300   -2.41000e-01   1.24868e-01 DIIS
   @DF-RHF iter  21:  -453.30211854699365    5.61341e-02   1.25030e-01 DIIS
   @DF-RHF iter  22:  -452.53222349969218    7.69895e-01   1.26772e-01 DIIS
    Occupation by irrep:
             Ap   App 
    DOCC [    26,    7 ]

   @DF-RHF iter  23:  -452.64749720482979   -1.15274e-01   1.24072e-01 DIIS
   @DF-RHF iter  24:  -478.24861853462778   -2.56011e+01   1.11623e-01 DIIS
   @DF-RHF iter  25:  -478.08378101859631    1.64838e-01   1.12536e-01 DIIS
   @DF-RHF iter  26:  -478.56820703724816   -4.84426e-01   1.10587e-01 DIIS
   @DF-RHF iter  27:  -478.47016820305902    9.80388e-02   1.11616e-01 DIIS
   @DF-RHF iter  28:  -478.46039118234864    9.77702e-03   1.11667e-01 DIIS
   @DF-RHF iter  29:  -478.41171729596039    4.86739e-02   1.10295e-01 DIIS
   @DF-RHF iter  30:  -453.67097920532518    2.47407e+01   1.25829e-01 DIIS
   @DF-RHF iter  31:  -453.67368988628846   -2.71068e-03   1.25251e-01 DIIS
   @DF-RHF iter  32:  -453.68452832016004   -1.08384e-02   1.25241e-01 DIIS
   @DF-RHF iter  33:  -453.67848874314109    6.03958e-03   1.25235e-01 DIIS
   @DF-RHF iter  34:  -453.68198600819431   -3.49727e-03   1.25238e-01 DIIS
   @DF-RHF iter  35:  -453.68020703681668    1.77897e-03   1.24390e-01 DIIS
   @DF-RHF iter  36:  -453.68110556051499   -8.98524e-04   1.26102e-01 DIIS
   @DF-RHF iter  37:  -453.68066215745694    4.43403e-04   1.26102e-01 DIIS
   @DF-RHF iter  38:  -453.68088101393801   -2.18856e-04   1.25237e-01 DIIS
   @DF-RHF iter  39:  -453.68077348818196    1.07526e-04   1.26102e-01 DIIS
   @DF-RHF iter  40:  -453.68082633497880   -5.28468e-05   1.26102e-01 DIIS
   @DF-RHF iter  41:  -453.68080038758796    2.59474e-05   1.25237e-01 DIIS
   @DF-RHF iter  42:  -453.68081312922146   -1.27416e-05   1.26102e-01 DIIS
   @DF-RHF iter  43:  -453.68080687375061    6.25547e-06   1.26102e-01 DIIS
   @DF-RHF iter  44:  -453.68080994497092   -3.07122e-06   1.26102e-01 DIIS
   @DF-RHF iter  45:  -453.68080843718894    1.50778e-06   1.25237e-01 DIIS
   @DF-RHF iter  46:  -453.68080917742276   -7.40234e-07   1.26102e-01 DIIS
   @DF-RHF iter  47:  -453.68080881401073    3.63412e-07   1.26102e-01 DIIS
   @DF-RHF iter  48:  -453.68080899244188   -1.78431e-07   1.26102e-01 DIIS
   @DF-RHF iter  49:  -453.68080890484748    8.75944e-08   1.26102e-01 DIIS
   @DF-RHF iter  50:  -453.68080894783105   -4.29836e-08   1.26102e-01 DIIS
   @DF-RHF iter  51:  -453.68080892671935    2.11117e-08   1.26102e-01 DIIS
   @DF-RHF iter  52:  -453.68080893705570   -1.03364e-08   1.26102e-01 DIIS
   @DF-RHF iter  53:  -453.68080893198663    5.06907e-09   1.26102e-01 DIIS
   @DF-RHF iter  54:  -453.68080893454254   -2.55591e-09   1.26102e-01 DIIS
   @DF-RHF iter  55:  -453.68080893330034    1.24220e-09   1.26102e-01 DIIS
   @DF-RHF iter  56:  -453.68080893389151   -5.91172e-10   1.25237e-01 DIIS
   @DF-RHF iter  57:  -453.68080893360428    2.87230e-10   1.26102e-01 DIIS
   @DF-RHF iter  58:  -453.68080893370114   -9.68612e-11   1.26102e-01 DIIS
   @DF-RHF iter  59:  -453.68080893364601    5.51381e-11   1.26102e-01 DIIS
   @DF-RHF iter  60:  -453.68080893370592   -5.99130e-11   1.26102e-01 DIIS
   @DF-RHF iter  61:  -453.68080893365573    5.01927e-11   1.26102e-01 DIIS
   @DF-RHF iter  62:  -453.68080893367204   -1.63141e-11   1.25237e-01 DIIS
   @DF-RHF iter  63:  -453.68080893369768   -2.56364e-11   1.26102e-01 DIIS
   @DF-RHF iter  64:  -453.68080893368864    9.03810e-12   1.22746e-01 DIIS
   @DF-RHF iter  65:  -453.68080893368682    1.81899e-12   1.23560e-01 DIIS
   @DF-RHF iter  66:  -453.68080893368784   -1.02318e-12   1.25237e-01 DIIS
   @DF-RHF iter  67:  -453.68080893369358   -5.74119e-12   1.26102e-01 DIIS
   @DF-RHF iter  68:  -453.68080893368193    1.16529e-11   1.26102e-01 DIIS
   @DF-RHF iter  69:  -453.68080893368284   -9.09495e-13   1.26102e-01 DIIS
   @DF-RHF iter  70:  -453.68080893367045    1.23919e-11   1.26102e-01 DIIS
   @DF-RHF iter  71:  -453.68080893371013   -3.96767e-11   1.25237e-01 DIIS
   @DF-RHF iter  72:  -453.68080893365391    5.62181e-11   1.26102e-01 DIIS
   @DF-RHF iter  73:  -453.68080893370194   -4.80327e-11   1.24390e-01 DIIS
   @DF-RHF iter  74:  -453.68080893370461   -2.67164e-12   1.26102e-01 DIIS
   @DF-RHF iter  75:  -453.68080893367392    3.06954e-11   1.26102e-01 DIIS
   @DF-RHF iter  76:  -453.68080893366619    7.73070e-12   1.26102e-01 DIIS
   @DF-RHF iter  77:  -453.68080893368847   -2.22826e-11   1.25237e-01 DIIS
   @DF-RHF iter  78:  -453.68080893370183   -1.33582e-11   1.26102e-01 DIIS
   @DF-RHF iter  79:  -453.68080893362929    7.25322e-11   1.25237e-01 DIIS
   @DF-RHF iter  80:  -453.68080893368506   -5.57634e-11   1.25237e-01 DIIS
   @DF-RHF iter  81:  -453.68080893367960    5.45697e-12   1.26102e-01 DIIS
   @DF-RHF iter  82:  -453.68080893368739   -7.78755e-12   1.26102e-01 DIIS
   @DF-RHF iter  83:  -453.68080893366528    2.21121e-11   1.25237e-01 DIIS
   @DF-RHF iter  84:  -453.68080893369699   -3.17186e-11   1.26102e-01 DIIS
   @DF-RHF iter  85:  -453.68080893368023    1.67688e-11   1.24390e-01 DIIS
   @DF-RHF iter  86:  -453.68080893370717   -2.69438e-11   1.26102e-01 DIIS
   @DF-RHF iter  87:  -453.68080893370347    3.69482e-12   1.25237e-01 DIIS
   @DF-RHF iter  88:  -453.68080893368040    2.30784e-11   1.24390e-01 DIIS
   @DF-RHF iter  89:  -453.68080893369296   -1.25624e-11   1.26102e-01 DIIS
   @DF-RHF iter  90:  -453.68080893369375   -7.95808e-13   1.26102e-01 DIIS
   @DF-RHF iter  91:  -453.68080893367591    1.78488e-11   1.26102e-01 DIIS
   @DF-RHF iter  92:  -453.68080893367846   -2.55795e-12   1.24390e-01 DIIS
   @DF-RHF iter  93:  -453.68080893366721    1.12550e-11   1.25237e-01 DIIS
   @DF-RHF iter  94:  -453.68080893369148   -2.42721e-11   1.26102e-01 DIIS
   @DF-RHF iter  95:  -453.68080893367272    1.87583e-11   1.26102e-01 DIIS
   @DF-RHF iter  96:  -453.68080893369097   -1.82467e-11   1.25237e-01 DIIS
   @DF-RHF iter  97:  -453.68080893367483    1.61435e-11   1.26102e-01 DIIS
   @DF-RHF iter  98:  -453.68080893367232    2.50111e-12   1.26102e-01 DIIS
   @DF-RHF iter  99:  -453.68080893366238    9.94760e-12   1.25237e-01 DIIS
   @DF-RHF iter 100:  -453.68080893370069   -3.83125e-11   1.26102e-01 DIIS
   @DF-RHF iter 101:  -453.68080893371393   -1.32445e-11   1.28332e-01 DIIS
   @DF-RHF iter 102:  -453.68080893368193    3.20028e-11   1.28332e-01 DIIS
   @DF-RHF iter 103:  -453.68080893368858   -6.65068e-12   1.26102e-01 DIIS
   @DF-RHF iter 104:  -453.68080893367977    8.81073e-12   1.26102e-01 DIIS
   @DF-RHF iter 105:  -453.68080893367863    1.13687e-12   1.26102e-01 DIIS
   @DF-RHF iter 106:  -453.68080893367204    6.59384e-12   1.26102e-01 DIIS
   @DF-RHF iter 107:  -453.68080893366300    9.03810e-12   1.26984e-01 DIIS
   @DF-RHF iter 108:  -453.68080893368762   -2.46132e-11   1.25237e-01 DIIS
   @DF-RHF iter 109:  -453.68080893371888   -3.12639e-11   1.26102e-01 DIIS
   @DF-RHF iter 110:  -453.68080893368369    3.51861e-11   1.26102e-01 DIIS
   @DF-RHF iter 111:  -453.68080893368034    3.35376e-12   1.25237e-01 DIIS
   @DF-RHF iter 112:  -453.68080893367210    8.24230e-12   1.26102e-01 DIIS
   @DF-RHF iter 113:  -453.68080893369779   -2.56932e-11   1.26102e-01 DIIS
   @DF-RHF iter 114:  -453.68080893368722    1.05729e-11   1.26102e-01 DIIS
   @DF-RHF iter 115:  -453.68080893366567    2.15437e-11   1.26102e-01 DIIS
   @DF-RHF iter 116:  -453.68080893369802   -3.23439e-11   1.26102e-01 DIIS
   @DF-RHF iter 117:  -453.68080893368847    9.54969e-12   1.25237e-01 DIIS
   @DF-RHF iter 118:  -453.68080893367591    1.25624e-11   1.26102e-01 DIIS
   @DF-RHF iter 119:  -453.68080893366925    6.65068e-12   1.26102e-01 DIIS
   @DF-RHF iter 120:  -453.68080893366522    4.03588e-12   1.26984e-01 DIIS
   @DF-RHF iter 121:  -453.68080893366624   -1.02318e-12   1.26102e-01 DIIS
   @DF-RHF iter 122:  -453.68080893370757   -4.13252e-11   1.26102e-01 DIIS
   @DF-RHF iter 123:  -453.68080893368580    2.17710e-11   1.26102e-01 DIIS
   @DF-RHF iter 124:  -453.68080893367807    7.73070e-12   1.26102e-01 DIIS
   @DF-RHF iter 125:  -453.68080893367170    6.36646e-12   1.26102e-01 DIIS
   @DF-RHF iter 126:  -453.68080893370302   -3.13207e-11   1.26102e-01 DIIS
   @DF-RHF iter 127:  -453.68080893367988    2.31353e-11   1.26102e-01 DIIS
   @DF-RHF iter 128:  -453.68080893369637   -1.64846e-11   1.26102e-01 DIIS
   @DF-RHF iter 129:  -453.68080893367841    1.79625e-11   1.26102e-01 DIIS
   @DF-RHF iter 130:  -453.68080893366744    1.09708e-11   1.23560e-01 DIIS
   @DF-RHF iter 131:  -453.68080893366391    3.52429e-12   1.26102e-01 DIIS
   @DF-RHF iter 132:  -453.68080893368881   -2.48974e-11   1.25237e-01 DIIS
   @DF-RHF iter 133:  -453.68080893368301    5.79803e-12   1.26102e-01 DIIS
   @DF-RHF iter 134:  -453.68080893366800    1.50067e-11   1.26984e-01 DIIS
   @DF-RHF iter 135:  -453.68080893367369   -5.68434e-12   1.25237e-01 DIIS
   @DF-RHF iter 136:  -453.68080893370370   -3.00133e-11   1.26102e-01 DIIS
   @DF-RHF iter 137:  -453.68080893365175    5.19549e-11   1.26102e-01 DIIS
   @DF-RHF iter 138:  -453.68080893371916   -6.74163e-11   1.26102e-01 DIIS
   @DF-RHF iter 139:  -453.68080893371041    8.75389e-12   1.25237e-01 DIIS
   @DF-RHF iter 140:  -453.68080893367755    3.28555e-11   1.26102e-01 DIIS
   @DF-RHF iter 141:  -453.68080893367033    7.21911e-12   1.25237e-01 DIIS
   @DF-RHF iter 142:  -453.68080893370592   -3.55840e-11   1.26102e-01 DIIS
   @DF-RHF iter 143:  -453.68080893367357    3.23439e-11   1.26102e-01 DIIS
   @DF-RHF iter 144:  -453.68080893366584    7.73070e-12   1.25237e-01 DIIS
   @DF-RHF iter 145:  -453.68080893369194   -2.60911e-11   1.24390e-01 DIIS
   @DF-RHF iter 146:  -453.68080893368625    5.68434e-12   1.26102e-01 DIIS
   @DF-RHF iter 147:  -453.68080893369540   -9.15179e-12   1.26102e-01 DIIS
   @DF-RHF iter 148:  -453.68080893366584    2.95586e-11   1.26102e-01 DIIS
   @DF-RHF iter 149:  -453.68080893368938   -2.35332e-11   1.28332e-01 DIIS
   @DF-RHF iter 150:  -453.68080893369603   -6.65068e-12   1.26102e-01 DIIS
   @DF-RHF iter 151:  -453.68080893365868    3.73461e-11   1.25237e-01 DIIS
   @DF-RHF iter 152:  -453.68080893368511   -2.64322e-11   1.25237e-01 DIIS
   @DF-RHF iter 153:  -453.68080893369449   -9.37916e-12   1.26102e-01 DIIS
   @DF-RHF iter 154:  -453.68080893369336    1.13687e-12   1.26102e-01 DIIS
   @DF-RHF iter 155:  -453.68080893368523    8.12861e-12   1.26102e-01 DIIS
   @DF-RHF iter 156:  -453.68080893367897    6.25278e-12   1.26102e-01 DIIS
   @DF-RHF iter 157:  -453.68080893366238    1.65983e-11   1.25237e-01 DIIS
   @DF-RHF iter 158:  -453.68080893371280   -5.04201e-11   1.26102e-01 DIIS
   @DF-RHF iter 159:  -453.68080893366607    4.67253e-11   1.24390e-01 DIIS
   @DF-RHF iter 160:  -453.68080893368028   -1.42109e-11   1.23560e-01 DIIS
   @DF-RHF iter 161:  -453.68080893368631   -6.02540e-12   1.24390e-01 DIIS
   @DF-RHF iter 162:  -453.68080893369790   -1.15961e-11   1.26102e-01 DIIS
   @DF-RHF iter 163:  -453.68080893370040   -2.50111e-12   1.26102e-01 DIIS
   @DF-RHF iter 164:  -453.68080893367983    2.05773e-11   1.26102e-01 DIIS
   @DF-RHF iter 165:  -453.68080893368608   -6.25278e-12   1.26102e-01 DIIS
   @DF-RHF iter 166:  -453.68080893369046   -4.37694e-12   1.26102e-01 DIIS
   @DF-RHF iter 167:  -453.68080893366653    2.39311e-11   1.25237e-01 DIIS
   @DF-RHF iter 168:  -453.68080893367659   -1.00613e-11   1.26102e-01 DIIS
   @DF-RHF iter 169:  -453.68080893370671   -3.01270e-11   1.26102e-01 DIIS
   @DF-RHF iter 170:  -453.68080893368966    1.70530e-11   1.26102e-01 DIIS
   @DF-RHF iter 171:  -453.68080893369608   -6.42331e-12   1.26102e-01 DIIS
   @DF-RHF iter 172:  -453.68080893365368    4.24052e-11   1.26102e-01 DIIS
   @DF-RHF iter 173:  -453.68080893368324   -2.95586e-11   1.26102e-01 DIIS
   @DF-RHF iter 174:  -453.68080893367278    1.04592e-11   1.26102e-01 DIIS
   @DF-RHF iter 175:  -453.68080893369125   -1.84741e-11   1.26102e-01 DIIS
   @DF-RHF iter 176:  -453.68080893369540   -4.14957e-12   1.26102e-01 DIIS
   @DF-RHF iter 177:  -453.68080893365021    4.51905e-11   1.26102e-01 DIIS
   @DF-RHF iter 178:  -453.68080893368597   -3.57545e-11   1.25237e-01 DIIS
   @DF-RHF iter 179:  -453.68080893368278    3.18323e-12   1.26102e-01 DIIS
   @DF-RHF iter 180:  -453.68080893369518   -1.23919e-11   1.25237e-01 DIIS
   @DF-RHF iter 181:  -453.68080893370086   -5.68434e-12   1.25237e-01 DIIS
   @DF-RHF iter 182:  -453.68080893365612    4.47358e-11   1.26102e-01 DIIS
   @DF-RHF iter 183:  -453.68080893370484   -4.87148e-11   1.26102e-01 DIIS
   @DF-RHF iter 184:  -453.68080893367511    2.97291e-11   1.26102e-01 DIIS
   @DF-RHF iter 185:  -453.68080893366852    6.59384e-12   1.26102e-01 DIIS
   @DF-RHF iter 186:  -453.68080893367761   -9.09495e-12   1.10170e-01 DIIS
   @DF-RHF iter 187:  -453.68080893366977    7.84439e-12   1.26102e-01 DIIS
   @DF-RHF iter 188:  -453.68080893370234   -3.25713e-11   1.25237e-01 DIIS
   @DF-RHF iter 189:  -453.68080893368273    1.96110e-11   1.26102e-01 DIIS
   @DF-RHF iter 190:  -453.68080893367198    1.07434e-11   1.26102e-01 DIIS
   @DF-RHF iter 191:  -453.68080893368574   -1.37561e-11   1.26102e-01 DIIS
   @DF-RHF iter 192:  -453.68080893368813   -2.38742e-12   1.26102e-01 DIIS
   @DF-RHF iter 193:  -453.68080893368500    3.12639e-12   1.25237e-01 DIIS
   @DF-RHF iter 194:  -453.68080893365351    3.14913e-11   1.26102e-01 DIIS
   @DF-RHF iter 195:  -453.68080893369461   -4.10978e-11   1.26984e-01 DIIS
   @DF-RHF iter 196:  -453.68080893366158    3.30260e-11   1.26102e-01 DIIS
   @DF-RHF iter 197:  -453.68080893366431   -2.72848e-12   1.26102e-01 DIIS
   @DF-RHF iter 198:  -453.68080893369063   -2.63185e-11   1.26102e-01 DIIS
   @DF-RHF iter 199:  -453.68080893366937    2.12594e-11   1.26102e-01 DIIS
   @DF-RHF iter 200:  -453.68080893367596   -6.59384e-12   1.25237e-01 DIIS
   @DF-RHF iter 201:  -453.68080893366778    8.18545e-12   1.26102e-01 DIIS
   @DF-RHF iter 202:  -453.68080893366817   -3.97904e-13   1.26102e-01 DIIS
   @DF-RHF iter 203:  -453.68080893367176   -3.58114e-12   1.26102e-01 DIIS
   @DF-RHF iter 204:  -453.68080893368392   -1.21645e-11   1.26102e-01 DIIS
   @DF-RHF iter 205:  -453.68080893369535   -1.14255e-11   1.26102e-01 DIIS
   @DF-RHF iter 206:  -453.68080893367835    1.69962e-11   1.26102e-01 DIIS
   @DF-RHF iter 207:  -453.68080893365681    2.15437e-11   1.26984e-01 DIIS
   @DF-RHF iter 208:  -453.68080893368983   -3.30260e-11   1.26984e-01 DIIS
   @DF-RHF iter 209:  -453.68080893368654    3.29692e-12   1.26102e-01 DIIS
   @DF-RHF iter 210:  -453.68080893368870   -2.16005e-12   1.26102e-01 DIIS
   @DF-RHF iter 211:  -453.68080893369222   -3.52429e-12   1.26102e-01 DIIS
   @DF-RHF iter 212:  -453.68080893366516    2.70575e-11   1.26102e-01 DIIS
   @DF-RHF iter 213:  -453.68080893369012   -2.49543e-11   1.26102e-01 DIIS
   @DF-RHF iter 214:  -453.68080893366766    2.24532e-11   1.24390e-01 DIIS
   @DF-RHF iter 215:  -453.68080893368466   -1.69962e-11   1.26102e-01 DIIS
   @DF-RHF iter 216:  -453.68080893366960    1.50635e-11   1.26102e-01 DIIS
   @DF-RHF iter 217:  -453.68080893370364   -3.40492e-11   1.26102e-01 DIIS
   @DF-RHF iter 218:  -453.68080893368398    1.96678e-11   1.26102e-01 DIIS
   @DF-RHF iter 219:  -453.68080893368807   -4.09273e-12   1.25237e-01 DIIS
   @DF-RHF iter 220:  -453.68080893367880    9.26548e-12   1.26102e-01 DIIS
   @DF-RHF iter 221:  -453.68080893366960    9.20863e-12   1.26102e-01 DIIS
   @DF-RHF iter 222:  -453.68080893369677   -2.71712e-11   1.26102e-01 DIIS
   @DF-RHF iter 223:  -453.68080893366806    2.87059e-11   1.26102e-01 DIIS
   @DF-RHF iter 224:  -453.68080893367892   -1.08571e-11   1.25237e-01 DIIS
   @DF-RHF iter 225:  -453.68080893368375   -4.83169e-12   1.25237e-01 DIIS
   @DF-RHF iter 226:  -453.68080893370052   -1.67688e-11   1.26102e-01 DIIS
   @DF-RHF iter 227:  -453.68080893367920    2.13163e-11   1.26102e-01 DIIS
   @DF-RHF iter 228:  -453.68080893366596    1.32445e-11   1.26102e-01 DIIS
   @DF-RHF iter 229:  -453.68080893369375   -2.77964e-11   1.25237e-01 DIIS
   @DF-RHF iter 230:  -453.68080893367198    2.17710e-11   1.26102e-01 DIIS
   @DF-RHF iter 231:  -453.68080893365561    1.63709e-11   1.25237e-01 DIIS
   @DF-RHF iter 232:  -453.68080893366124   -5.62750e-12   1.26102e-01 DIIS
   @DF-RHF iter 233:  -453.68080893368807   -2.68301e-11   1.26102e-01 DIIS
   @DF-RHF iter 234:  -453.68080893369137   -3.29692e-12   1.26102e-01 DIIS
   @DF-RHF iter 235:  -453.68080893368239    8.98126e-12   1.26102e-01 DIIS
   @DF-RHF iter 236:  -453.68080893369131   -8.92442e-12   1.26102e-01 DIIS
   @DF-RHF iter 237:  -453.68080893371280   -2.14868e-11   1.25237e-01 DIIS
   @DF-RHF iter 238:  -453.68080893365232    6.04814e-11   1.25237e-01 DIIS
   @DF-RHF iter 239:  -453.68080893370768   -5.53655e-11   1.26102e-01 DIIS
   @DF-RHF iter 240:  -453.68080893372553   -1.78488e-11   1.25237e-01 DIIS
   @DF-RHF iter 241:  -453.68080893367147    5.40581e-11   1.26102e-01 DIIS
   @DF-RHF iter 242:  -453.68080893368347   -1.19940e-11   1.25237e-01 DIIS
   @DF-RHF iter 243:  -453.68080893370632   -2.28511e-11   1.26102e-01 DIIS
   @DF-RHF iter 244:  -453.68080893367704    2.92744e-11   1.26102e-01 DIIS
   @DF-RHF iter 245:  -453.68080893365345    2.35900e-11   1.26102e-01 DIIS
   @DF-RHF iter 246:  -453.68080893367051   -1.70530e-11   1.26102e-01 DIIS
   @DF-RHF iter 247:  -453.68080893367949   -8.98126e-12   1.26102e-01 DIIS
   @DF-RHF iter 248:  -453.68080893368011   -6.25278e-13   1.26102e-01 DIIS
   @DF-RHF iter 249:  -453.68080893368295   -2.84217e-12   1.26102e-01 DIIS
   @DF-RHF iter 250:  -453.68080893368119    1.76215e-12   1.26102e-01 DIIS
   @DF-RHF iter 251:  -453.68080893370012   -1.89289e-11   1.26102e-01 DIIS
   @DF-RHF iter 252:  -453.68080893367778    2.23395e-11   1.25237e-01 DIIS
   @DF-RHF iter 253:  -453.68080893368301   -5.22959e-12   1.25237e-01 DIIS
   @DF-RHF iter 254:  -453.68080893367636    6.65068e-12   1.26102e-01 DIIS
   @DF-RHF iter 255:  -453.68080893369023   -1.38698e-11   1.26102e-01 DIIS
   @DF-RHF iter 256:  -453.68080893368108    9.15179e-12   1.25237e-01 DIIS
   @DF-RHF iter 257:  -453.68080893364652    3.45608e-11   1.25237e-01 DIIS
   @DF-RHF iter 258:  -453.68080893367198   -2.54659e-11   1.26102e-01 DIIS
   @DF-RHF iter 259:  -453.68080893368250   -1.05160e-11   1.26102e-01 DIIS
   @DF-RHF iter 260:  -453.68080893368204    4.54747e-13   1.26102e-01 DIIS
   @DF-RHF iter 261:  -453.68080893367824    3.80851e-12   1.26984e-01 DIIS
   @DF-RHF iter 262:  -453.68080893367363    4.60432e-12   1.26102e-01 DIIS
   @DF-RHF iter 263:  -453.68080893366454    9.09495e-12   1.25237e-01 DIIS
   @DF-RHF iter 264:  -453.68080893367051   -5.96856e-12   1.26102e-01 DIIS
   @DF-RHF iter 265:  -453.68080893369887   -2.83649e-11   1.26102e-01 DIIS
   @DF-RHF iter 266:  -453.68080893366067    3.81988e-11   1.26102e-01 DIIS
   @DF-RHF iter 267:  -453.68080893367772   -1.70530e-11   1.26102e-01 DIIS
   @DF-RHF iter 268:  -453.68080893367613    1.59162e-12   1.25237e-01 DIIS
   @DF-RHF iter 269:  -453.68080893366192    1.42109e-11   1.24390e-01 DIIS
   @DF-RHF iter 270:  -453.68080893364117    2.07478e-11   1.26102e-01 DIIS
   @DF-RHF iter 271:  -453.68080893367892   -3.77440e-11   1.26102e-01 DIIS
   @DF-RHF iter 272:  -453.68080893367949   -5.68434e-13   1.26102e-01 DIIS
   @DF-RHF iter 273:  -453.68080893369836   -1.88720e-11   1.26102e-01 DIIS
   @DF-RHF iter 274:  -453.68080893368193    1.64277e-11   1.26102e-01 DIIS
   @DF-RHF iter 275:  -453.68080893368585   -3.92220e-12   1.26102e-01 DIIS
   @DF-RHF iter 276:  -453.68080893367807    7.78755e-12   1.26984e-01 DIIS
   @DF-RHF iter 277:  -453.68080893367670    1.36424e-12   1.26102e-01 DIIS
   @DF-RHF iter 278:  -453.68080893369500   -1.83036e-11   1.26102e-01 DIIS
   @DF-RHF iter 279:  -453.68080893366255    3.24576e-11   1.26102e-01 DIIS
   @DF-RHF iter 280:  -453.68080893368563   -2.30784e-11   1.25237e-01 DIIS
   @DF-RHF iter 281:  -453.68080893371490   -2.92744e-11   1.24390e-01 DIIS
   @DF-RHF iter 282:  -453.68080893368074    3.41629e-11   1.25237e-01 DIIS
   @DF-RHF iter 283:  -453.68080893371086   -3.01270e-11   1.24390e-01 DIIS
   @DF-RHF iter 284:  -453.68080893369142    1.94404e-11   1.26102e-01 DIIS
   @DF-RHF iter 285:  -453.68080893369722   -5.79803e-12   1.25237e-01 DIIS
   @DF-RHF iter 286:  -453.68080893370040   -3.18323e-12   1.26102e-01 DIIS
   @DF-RHF iter 287:  -453.68080893368415    1.62572e-11   1.26102e-01 DIIS
   @DF-RHF iter 288:  -453.68080893366152    2.26237e-11   1.26102e-01 DIIS
   @DF-RHF iter 289:  -453.68080893367801   -1.64846e-11   1.26102e-01 DIIS
   @DF-RHF iter 290:  -453.68080893368477   -6.76437e-12   1.25237e-01 DIIS
   @DF-RHF iter 291:  -453.68080893367909    5.68434e-12   1.26102e-01 DIIS
   @DF-RHF iter 292:  -453.68080893365942    1.96678e-11   1.26102e-01 DIIS
   @DF-RHF iter 293:  -453.68080893370336   -4.39400e-11   1.26102e-01 DIIS
   @DF-RHF iter 294:  -453.68080893369114    1.22213e-11   1.24390e-01 DIIS
   @DF-RHF iter 295:  -453.68080893366016    3.09797e-11   1.24390e-01 DIIS
   @DF-RHF iter 296:  -453.68080893371268   -5.25233e-11   1.25237e-01 DIIS
   @DF-RHF iter 297:  -453.68080893367710    3.55840e-11   1.25237e-01 DIIS
   @DF-RHF iter 298:  -453.68080893368403   -6.93490e-12   1.25237e-01 DIIS
   @DF-RHF iter 299:  -453.68080893367198    1.20508e-11   1.26102e-01 DIIS
   @DF-RHF iter 300:  -453.68080893367846   -6.48015e-12   1.26102e-01 DIIS
   @DF-RHF iter 301:  -453.68080893367801    4.54747e-13   1.25237e-01 DIIS
   @DF-RHF iter 302:  -453.68080893367983   -1.81899e-12   1.26102e-01 DIIS
   @DF-RHF iter 303:  -453.68080893369842   -1.85878e-11   1.26102e-01 DIIS
   @DF-RHF iter 304:  -453.68080893368216    1.62572e-11   1.25237e-01 DIIS
   @DF-RHF iter 305:  -453.68080893367738    4.77485e-12   1.26102e-01 DIIS
   @DF-RHF iter 306:  -453.68080893369699   -1.96110e-11   1.26102e-01 DIIS
   @DF-RHF iter 307:  -453.68080893370802   -1.10276e-11   1.26102e-01 DIIS
   @DF-RHF iter 308:  -453.68080893368278    2.52385e-11   1.26102e-01 DIIS
   @DF-RHF iter 309:  -453.68080893367483    7.95808e-12   1.25237e-01 DIIS
   @DF-RHF iter 310:  -453.68080893368267   -7.84439e-12   1.26102e-01 DIIS
   @DF-RHF iter 311:  -453.68080893369103   -8.35598e-12   1.26102e-01 DIIS
   @DF-RHF iter 312:  -453.68080893367483    1.62004e-11   1.26102e-01 DIIS
   @DF-RHF iter 313:  -453.68080893366891    5.91172e-12   1.26102e-01 DIIS
   @DF-RHF iter 314:  -453.68080893367414   -5.22959e-12   1.26102e-01 DIIS
   @DF-RHF iter 315:  -453.68080893369807   -2.39311e-11   1.26102e-01 DIIS
   @DF-RHF iter 316:  -453.68080893369341    4.66116e-12   1.22746e-01 DIIS
   @DF-RHF iter 317:  -453.68080893370148   -8.07177e-12   1.26102e-01 DIIS
   @DF-RHF iter 318:  -453.68080893366187    3.96199e-11   1.26102e-01 DIIS
   @DF-RHF iter 319:  -453.68080893364470    1.71667e-11   1.26102e-01 DIIS
   @DF-RHF iter 320:  -453.68080893366755   -2.28511e-11   1.26102e-01 DIIS
   @DF-RHF iter 321:  -453.68080893366050    7.04858e-12   1.26102e-01 DIIS
   @DF-RHF iter 322:  -453.68080893369847   -3.79714e-11   1.26102e-01 DIIS
   @DF-RHF iter 323:  -453.68080893367573    2.27374e-11   1.26102e-01 DIIS
   @DF-RHF iter 324:  -453.68080893370393   -2.81943e-11   1.24390e-01 DIIS
   @DF-RHF iter 325:  -453.68080893368472    1.92131e-11   1.26984e-01 DIIS
   @DF-RHF iter 326:  -453.68080893368642   -1.70530e-12   1.26102e-01 DIIS
   @DF-RHF iter 327:  -453.68080893365652    2.98996e-11   1.26102e-01 DIIS
   @DF-RHF iter 328:  -453.68080893367505   -1.85310e-11   1.26102e-01 DIIS
   @DF-RHF iter 329:  -453.68080893367875   -3.69482e-12   1.26102e-01 DIIS
   @DF-RHF iter 330:  -453.68080893369000   -1.12550e-11   1.26102e-01 DIIS
   @DF-RHF iter 331:  -453.68080893364737    4.26326e-11   1.26102e-01 DIIS
   @DF-RHF iter 332:  -453.68080893370137   -5.40012e-11   1.26102e-01 DIIS
   @DF-RHF iter 333:  -453.68080893365044    5.09317e-11   1.26102e-01 DIIS
   @DF-RHF iter 334:  -453.68080893369967   -4.92264e-11   1.26102e-01 DIIS
   @DF-RHF iter 335:  -453.68080893371439   -1.47224e-11   1.26102e-01 DIIS
   @DF-RHF iter 336:  -453.68080893364203    7.23617e-11   1.26102e-01 DIIS
   @DF-RHF iter 337:  -453.68080893368011   -3.80851e-11   1.26102e-01 DIIS
   @DF-RHF iter 338:  -453.68080893365880    2.13163e-11   1.26102e-01 DIIS
   @DF-RHF iter 339:  -453.68080893367443   -1.56319e-11   1.26102e-01 DIIS
   @DF-RHF iter 340:  -453.68080893366749    6.93490e-12   1.25237e-01 DIIS
   @DF-RHF iter 341:  -453.68080893369711   -2.96154e-11   1.26102e-01 DIIS
   @DF-RHF iter 342:  -453.68080893367403    2.30784e-11   1.25237e-01 DIIS
   @DF-RHF iter 343:  -453.68080893369154   -1.75078e-11   1.26102e-01 DIIS
   @DF-RHF iter 344:  -453.68080893368477    6.76437e-12   1.26102e-01 DIIS
   @DF-RHF iter 345:  -453.68080893364873    3.60387e-11   1.26102e-01 DIIS
   @DF-RHF iter 346:  -453.68080893366221   -1.34719e-11   1.26102e-01 DIIS
   @DF-RHF iter 347:  -453.68080893366528   -3.06954e-12   1.26984e-01 DIIS
   @DF-RHF iter 348:  -453.68080893369529   -3.00133e-11   1.26102e-01 DIIS
   @DF-RHF iter 349:  -453.68080893369716   -1.87583e-12   1.26102e-01 DIIS
   @DF-RHF iter 350:  -453.68080893371291   -1.57456e-11   1.26102e-01 DIIS
   @DF-RHF iter 351:  -453.68080893368415    2.87628e-11   1.26102e-01 DIIS
   @DF-RHF iter 352:  -453.68080893367522    8.92442e-12   1.26102e-01 DIIS
   @DF-RHF iter 353:  -453.68080893368722   -1.19940e-11   1.26102e-01 DIIS
   @DF-RHF iter 354:  -453.68080893368398    3.24007e-12   1.26102e-01 DIIS
   @DF-RHF iter 355:  -453.68080893367159    1.23919e-11   1.26102e-01 DIIS
   @DF-RHF iter 356:  -453.68080893367062    9.66338e-13   1.28332e-01 DIIS
   @DF-RHF iter 357:  -453.68080893370109   -3.04681e-11   1.25237e-01 DIIS
   @DF-RHF iter 358:  -453.68080893367465    2.64322e-11   1.26102e-01 DIIS
   @DF-RHF iter 359:  -453.68080893368187   -7.21911e-12   1.24390e-01 DIIS
   @DF-RHF iter 360:  -453.68080893367176    1.01181e-11   1.26102e-01 DIIS
   @DF-RHF iter 361:  -453.68080893369813   -2.63753e-11   1.26102e-01 DIIS
   @DF-RHF iter 362:  -453.68080893368693    1.11982e-11   1.25237e-01 DIIS
   @DF-RHF iter 363:  -453.68080893364527    4.16662e-11   1.26102e-01 DIIS
   @DF-RHF iter 364:  -453.68080893367704   -3.17755e-11   1.26102e-01 DIIS
   @DF-RHF iter 365:  -453.68080893367772   -6.82121e-13   1.24390e-01 DIIS
   @DF-RHF iter 366:  -453.68080893370393   -2.62048e-11   1.26102e-01 DIIS
   @DF-RHF iter 367:  -453.68080893370575   -1.81899e-12   1.26102e-01 DIIS
   @DF-RHF iter 368:  -453.68080893368659    1.91562e-11   1.24390e-01 DIIS
   @DF-RHF iter 369:  -453.68080893370728   -2.06910e-11   1.26102e-01 DIIS
   @DF-RHF iter 370:  -453.68080893369688    1.04023e-11   1.26102e-01 DIIS
   @DF-RHF iter 371:  -453.68080893369313    3.75167e-12   1.26102e-01 DIIS
   @DF-RHF iter 372:  -453.68080893366829    2.48406e-11   1.26102e-01 DIIS
   @DF-RHF iter 373:  -453.68080893371689   -4.86011e-11   1.26102e-01 DIIS
   @DF-RHF iter 374:  -453.68080893366630    5.05906e-11   1.26102e-01 DIIS
   @DF-RHF iter 375:  -453.68080893367778   -1.14824e-11   1.26102e-01 DIIS
   @DF-RHF iter 376:  -453.68080893368432   -6.53699e-12   1.26102e-01 DIIS
   @DF-RHF iter 377:  -453.68080893369074   -6.42331e-12   1.26102e-01 DIIS
   @DF-RHF iter 378:  -453.68080893367238    1.83604e-11   1.26102e-01 DIIS
   @DF-RHF iter 379:  -453.68080893366158    1.08002e-11   1.25237e-01 DIIS
   @DF-RHF iter 380:  -453.68080893368983   -2.82512e-11   1.25237e-01 DIIS
   @DF-RHF iter 381:  -453.68080893367716    1.26761e-11   1.26102e-01 DIIS
   @DF-RHF iter 382:  -453.68080893369245   -1.52909e-11   1.26102e-01 DIIS
   @DF-RHF iter 383:  -453.68080893362941    6.30394e-11   1.26102e-01 DIIS
   @DF-RHF iter 384:  -453.68080893368267   -5.32623e-11   1.26102e-01 DIIS
   @DF-RHF iter 385:  -453.68080893367318    9.49285e-12   1.25237e-01 DIIS
   @DF-RHF iter 386:  -453.68080893368852   -1.53477e-11   1.26102e-01 DIIS
   @DF-RHF iter 387:  -453.68080893369722   -8.69704e-12   1.26102e-01 DIIS
   @DF-RHF iter 388:  -453.68080893365260    4.46221e-11   1.25237e-01 DIIS
   @DF-RHF iter 389:  -453.68080893366965   -1.70530e-11   1.25237e-01 DIIS
   @DF-RHF iter 390:  -453.68080893366727    2.38742e-12   1.25237e-01 DIIS
   @DF-RHF iter 391:  -453.68080893366545    1.81899e-12   1.26102e-01 DIIS
   @DF-RHF iter 392:  -453.68080893366800   -2.55795e-12   1.26984e-01 DIIS
   @DF-RHF iter 393:  -453.68080893367159   -3.58114e-12   1.26102e-01 DIIS
   @DF-RHF iter 394:  -453.68080893367755   -5.96856e-12   1.26102e-01 DIIS
   @DF-RHF iter 395:  -453.68080893368682   -9.26548e-12   1.26102e-01 DIIS
   @DF-RHF iter 396:  -453.68080893365095    3.58682e-11   1.23560e-01 DIIS
   @DF-RHF iter 397:  -453.68080893370234   -5.13865e-11   1.25237e-01 DIIS
   @DF-RHF iter 398:  -453.68080893368574    1.65983e-11   1.26984e-01 DIIS
   @DF-RHF iter 399:  -453.68080893366727    1.84741e-11   1.26102e-01 DIIS
   @DF-RHF iter 400:  -453.68080893368909   -2.18279e-11   1.26102e-01 DIIS
   @DF-RHF iter 401:  -453.68080893369495   -5.85487e-12   1.25237e-01 DIIS
   @DF-RHF iter 402:  -453.68080893369256    2.38742e-12   1.26102e-01 DIIS
   @DF-RHF iter 403:  -453.68080893367522    1.73372e-11   1.22746e-01 DIIS
   @DF-RHF iter 404:  -453.68080893366789    7.33280e-12   1.25237e-01 DIIS
   @DF-RHF iter 405:  -453.68080893367772   -9.83391e-12   1.26102e-01 DIIS
   @DF-RHF iter 406:  -453.68080893365004    2.76827e-11   1.26102e-01 DIIS
   @DF-RHF iter 407:  -453.68080893369876   -4.87148e-11   1.26102e-01 DIIS
   @DF-RHF iter 408:  -453.68080893371365   -1.48930e-11   1.25237e-01 DIIS
   @DF-RHF iter 409:  -453.68080893365243    6.12204e-11   1.26102e-01 DIIS
   @DF-RHF iter 410:  -453.68080893367500   -2.25668e-11   1.26102e-01 DIIS
   @DF-RHF iter 411:  -453.68080893368648   -1.14824e-11   1.26102e-01 DIIS
   @DF-RHF iter 412:  -453.68080893366425    2.22258e-11   1.26102e-01 DIIS
   @DF-RHF iter 413:  -453.68080893369745   -3.31966e-11   1.26102e-01 DIIS
   @DF-RHF iter 414:  -453.68080893367880    1.86446e-11   1.26102e-01 DIIS
   @DF-RHF iter 415:  -453.68080893369620   -1.73941e-11   1.26102e-01 DIIS
   @DF-RHF iter 416:  -453.68080893370308   -6.87805e-12   1.26102e-01 DIIS
   @DF-RHF iter 417:  -453.68080893366090    4.21778e-11   1.26102e-01 DIIS
   @DF-RHF iter 418:  -453.68080893365538    5.51381e-12   1.25237e-01 DIIS
   @DF-RHF iter 419:  -453.68080893366943   -1.40403e-11   1.26102e-01 DIIS
   @DF-RHF iter 420:  -453.68080893367738   -7.95808e-12   1.25237e-01 DIIS
   @DF-RHF iter 421:  -453.68080893370313   -2.57501e-11   1.24390e-01 DIIS
   @DF-RHF iter 422:  -453.68080893368347    1.96678e-11   1.26102e-01 DIIS
   @DF-RHF iter 423:  -453.68080893365595    2.75122e-11   1.26102e-01 DIIS
   @DF-RHF iter 424:  -453.68080893367164   -1.56888e-11   1.26102e-01 DIIS
   @DF-RHF iter 425:  -453.68080893367875   -7.10543e-12   1.26102e-01 DIIS
   @DF-RHF iter 426:  -453.68080893364748    3.12639e-11   1.26102e-01 DIIS
   @DF-RHF iter 427:  -453.68080893370882   -6.13340e-11   1.26102e-01 DIIS
   @DF-RHF iter 428:  -453.68080893367380    3.50155e-11   1.25237e-01 DIIS
   @DF-RHF iter 429:  -453.68080893369302   -1.92131e-11   1.26102e-01 DIIS
   @DF-RHF iter 430:  -453.68080893371194   -1.89289e-11   1.26102e-01 DIIS
   @DF-RHF iter 431:  -453.68080893367215    3.97904e-11   1.25237e-01 DIIS
   @DF-RHF iter 432:  -453.68080893366624    5.91172e-12   1.26102e-01 DIIS
   @DF-RHF iter 433:  -453.68080893367494   -8.69704e-12   1.26102e-01 DIIS
   @DF-RHF iter 434:  -453.68080893366840    6.53699e-12   1.25237e-01 DIIS
   @DF-RHF iter 435:  -453.68080893369597   -2.75691e-11   1.26102e-01 DIIS
   @DF-RHF iter 436:  -453.68080893366744    2.85354e-11   1.24390e-01 DIIS
   @DF-RHF iter 437:  -453.68080893369427   -2.68301e-11   1.26102e-01 DIIS
   @DF-RHF iter 438:  -453.68080893369779   -3.52429e-12   1.25237e-01 DIIS
   @DF-RHF iter 439:  -453.68080893364919    4.86011e-11   1.26102e-01 DIIS
   @DF-RHF iter 440:  -453.68080893370626   -5.70708e-11   1.26102e-01 DIIS
   @DF-RHF iter 441:  -453.68080893366181    4.44516e-11   1.26102e-01 DIIS
   @DF-RHF iter 442:  -453.68080893365544    6.36646e-12   1.26102e-01 DIIS
   @DF-RHF iter 443:  -453.68080893366806   -1.26192e-11   1.26984e-01 DIIS
   @DF-RHF iter 444:  -453.68080893370944   -4.13820e-11   1.26102e-01 DIIS
   @DF-RHF iter 445:  -453.68080893365641    5.30349e-11   1.26102e-01 DIIS
   @DF-RHF iter 446:  -453.68080893365601    3.97904e-13   1.26102e-01 DIIS
   @DF-RHF iter 447:  -453.68080893367829   -2.22826e-11   1.26102e-01 DIIS
   @DF-RHF iter 448:  -453.68080893367079    7.50333e-12   1.26102e-01 DIIS
   @DF-RHF iter 449:  -453.68080893367892   -8.12861e-12   1.26102e-01 DIIS
   @DF-RHF iter 450:  -453.68080893369500   -1.60867e-11   1.26102e-01 DIIS
   @DF-RHF iter 451:  -453.68080893366420    3.08091e-11   1.26102e-01 DIIS
   @DF-RHF iter 452:  -453.68080893370870   -4.45084e-11   1.26102e-01 DIIS
   @DF-RHF iter 453:  -453.68080893367858    3.01270e-11   1.26102e-01 DIIS
   @DF-RHF iter 454:  -453.68080893366982    8.75389e-12   1.26102e-01 DIIS
   @DF-RHF iter 455:  -453.68080893367744   -7.61702e-12   1.26102e-01 DIIS
   @DF-RHF iter 456:  -453.68080893370472   -2.72848e-11   1.26102e-01 DIIS
   @DF-RHF iter 457:  -453.68080893369120    1.35287e-11   1.25237e-01 DIIS
   @DF-RHF iter 458:  -453.68080893371177   -2.05773e-11   1.26102e-01 DIIS
   @DF-RHF iter 459:  -453.68080893369444    1.73372e-11   1.25237e-01 DIIS
   @DF-RHF iter 460:  -453.68080893369478   -3.41061e-13   1.26102e-01 DIIS
   @DF-RHF iter 461:  -453.68080893368744    7.33280e-12   1.25237e-01 DIIS
   @DF-RHF iter 462:  -453.68080893364720    4.02451e-11   1.26102e-01 DIIS
   @DF-RHF iter 463:  -453.68080893366744   -2.02363e-11   1.25237e-01 DIIS
   @DF-RHF iter 464:  -453.68080893370546   -3.80282e-11   1.25237e-01 DIIS
   @DF-RHF iter 465:  -453.68080893368489    2.05773e-11   1.26102e-01 DIIS
   @DF-RHF iter 466:  -453.68080893367625    8.64020e-12   1.26102e-01 DIIS
   @DF-RHF iter 467:  -453.68080893371433   -3.80851e-11   1.26102e-01 DIIS
   @DF-RHF iter 468:  -453.68080893365709    5.72413e-11   1.22746e-01 DIIS
   @DF-RHF iter 469:  -453.68080893366664   -9.54969e-12   1.24390e-01 DIIS
   @DF-RHF iter 470:  -453.68080893369518   -2.85354e-11   1.26102e-01 DIIS
   @DF-RHF iter 471:  -453.68080893371945   -2.42721e-11   1.26102e-01 DIIS
   @DF-RHF iter 472:  -453.68080893369603    2.34195e-11   1.26102e-01 DIIS
   @DF-RHF iter 473:  -453.68080893369580    2.27374e-13   1.26102e-01 DIIS
   @DF-RHF iter 474:  -453.68080893370495   -9.15179e-12   1.25237e-01 DIIS
   @DF-RHF iter 475:  -453.68080893368710    1.78488e-11   1.26102e-01 DIIS
   @DF-RHF iter 476:  -453.68080893365618    3.09228e-11   1.26102e-01 DIIS
   @DF-RHF iter 477:  -453.68080893367352   -1.73372e-11   1.26102e-01 DIIS
   @DF-RHF iter 478:  -453.68080893370717   -3.36513e-11   1.26102e-01 DIIS
   @DF-RHF iter 479:  -453.68080893367119    3.59819e-11   1.25237e-01 DIIS
   @DF-RHF iter 480:  -453.68080893366869    2.50111e-12   1.25237e-01 DIIS
   @DF-RHF iter 481:  -453.68080893367079   -2.10321e-12   1.25237e-01 DIIS
   @DF-RHF iter 482:  -453.68080893366187    8.92442e-12   1.26102e-01 DIIS
   @DF-RHF iter 483:  -453.68080893370745   -4.55884e-11   1.26102e-01 DIIS
   @DF-RHF iter 484:  -453.68080893367767    2.97860e-11   1.26984e-01 DIIS
   @DF-RHF iter 485:  -453.68080893367920   -1.53477e-12   1.26102e-01 DIIS
   @DF-RHF iter 486:  -453.68080893367193    7.27596e-12   1.26102e-01 DIIS
   @DF-RHF iter 487:  -453.68080893370160   -2.96723e-11   1.26102e-01 DIIS
   @DF-RHF iter 488:  -453.68080893368347    1.81331e-11   1.26102e-01 DIIS
   @DF-RHF iter 489:  -453.68080893368949   -6.02540e-12   1.25237e-01 DIIS
   @DF-RHF iter 490:  -453.68080893369603   -6.53699e-12   1.26102e-01 DIIS
   @DF-RHF iter 491:  -453.68080893368119    1.48361e-11   1.26102e-01 DIIS
   @DF-RHF iter 492:  -453.68080893364083    4.03588e-11   1.23560e-01 DIIS
   @DF-RHF iter 493:  -453.68080893371439   -7.35554e-11   1.26102e-01 DIIS
   @DF-RHF iter 494:  -453.68080893367841    3.59819e-11   1.26102e-01 DIIS
   @DF-RHF iter 495:  -453.68080893370825   -2.98428e-11   1.26102e-01 DIIS
   @DF-RHF iter 496:  -453.68080893370535    2.89901e-12   1.26102e-01 DIIS
   @DF-RHF iter 497:  -453.68080893367869    2.66596e-11   1.25237e-01 DIIS
   @DF-RHF iter 498:  -453.68080893367340    5.28644e-12   1.26102e-01 DIIS
   @DF-RHF iter 499:  -453.68080893369608   -2.26805e-11   1.26102e-01 DIIS
   @DF-RHF iter 500:  -453.68080893367778    1.83036e-11   1.26102e-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 01:14PM
    Psi4 wall time for execution: 0:37:55.03

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*** Resources and help at github.com/psi4/psi4.