-----------------------------------------------------------------------
          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: 29927
    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   N8   R   H9   90.0   C1   90.0
}


# 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10494  B =      0.02463  C =      0.02237 [cm^-1]
  Rotational constants: A =   3146.07312  B =    738.39538  C =    670.53269 [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        136     136       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 2.3172781250E-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:   -30.97063835892354   -3.09706e+01   2.45208e-01 
   @DF-RHF iter   1:  -184.01766973975080   -1.53047e+02   2.13669e-01 
   @DF-RHF iter   2:  -289.66459746024913   -1.05647e+02   1.21326e-01 DIIS
   @DF-RHF iter   3:  -295.20663374655840   -5.54204e+00   2.57219e-02 DIIS
   @DF-RHF iter   4:  -296.67963003141858   -1.47300e+00   6.02796e-03 DIIS
   @DF-RHF iter   5:  -296.72731758523270   -4.76876e-02   1.05034e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.73000404960078   -2.68646e-03   1.75623e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.73000689767804   -2.84808e-06   3.24541e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.73000689768935   -1.13118e-11   3.06837e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.445765     2A     -5.294393     3A     -5.294061  
       4A     -5.293882     5A     -1.987937     6A     -1.987863  
       7A     -1.987699     8A     -1.987399     9A     -1.987382  
      10A     -0.590820    11A     -0.111277    12A     -0.111129  
      13A     -0.110912  

    Virtual:                                                              

      14A      0.255716    15A      0.287833    16A      0.313425  
      17A      0.366338    18A      0.382985    19A      0.411717  
      20A      0.452029    21A      0.471063    22A      0.480740  
      23A      0.539191    24A      0.595716    25A      0.623825  
      26A      0.650034    27A      0.673155    28A      0.679152  
      29A      0.720087    30A      0.740471    31A      0.758255  
      32A      0.774144    33A      0.795438    34A      0.820093  
      35A      0.861062    36A      0.874854    37A      0.892889  
      38A      0.930395    39A      0.946731    40A      0.996850  
      41A      1.014725    42A      1.054478    43A      1.088263  
      44A      1.119965    45A      1.127343    46A      1.188319  
      47A      1.270078    48A      1.284291    49A      1.301452  
      50A      1.349119    51A      1.471722    52A      1.544606  
      53A      1.745375    54A      1.776943    55A      1.836096  
      56A      1.867446    57A      1.914750    58A      1.939986  
      59A      2.018427    60A      2.064961    61A      2.152422  
      62A      2.192178    63A      2.202647    64A      2.237260  
      65A      2.283161    66A      2.345595    67A      2.357203  
      68A      2.373811    69A      2.393595    70A      2.433363  
      71A      2.445158    72A      2.466077    73A      2.482556  
      74A      2.492611    75A      2.540882    76A      2.564806  
      77A      2.594434    78A      2.654945    79A      2.700640  
      80A      2.793412    81A      2.806262    82A      2.844506  
      83A      2.902303    84A      3.004972    85A      3.033631  
      86A      3.071626    87A      3.102986    88A      3.130451  
      89A      3.206794    90A      3.235029    91A      3.327785  
      92A      3.368423    93A      3.409711    94A      3.435119  
      95A      3.489558    96A      3.569791    97A      3.625338  
      98A      3.653294    99A      3.698360   100A      3.796897  
     101A      4.078276   102A      4.090622   103A      4.100034  
     104A      4.174251   105A      4.230386   106A      4.258168  
     107A      4.297572   108A      4.420748   109A      4.451657  
     110A      4.494777   111A      4.526900   112A      4.545836  
     113A      4.601975   114A      4.709009   115A      4.806492  
     116A      4.939279   117A      5.079783   118A      5.185304  
     119A      5.230819   120A      5.370912   121A      5.402026  
     122A      5.583892   123A      6.023964   124A      6.335470  
     125A      6.357653   126A      6.461833   127A      6.525459  
     128A     19.598675   129A     19.647133   130A     19.664038  
     131A     19.961869   132A     20.243641   133A     26.890150  
     134A     27.074341   135A     27.145275   136A     57.008393  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.73000689768935

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.0789748519139266
    Two-Electron Energy =                 228.3489679542245199
    Total Energy =                       -296.7300068976894067


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10494  B =      0.02463  C =      0.02237 [cm^-1]
  Rotational constants: A =   3146.07312  B =    738.39538  C =    670.53269 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.1376494316E-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:  -296.73440218361600   -2.96734e+02   7.18102e-04 
   @DF-RHF iter   1:  -296.74264343123684   -8.24125e-03   1.00573e-04 
   @DF-RHF iter   2:  -296.74347536866105   -8.31937e-04   3.42632e-05 DIIS
   @DF-RHF iter   3:  -296.74359592820053   -1.20560e-04   1.14413e-05 DIIS
   @DF-RHF iter   4:  -296.74360183339149   -5.90519e-06   3.48556e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74360267286733   -8.39476e-07   3.16194e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74360267286761   -2.84217e-13   3.05023e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464716     2A     -5.312898     3A     -5.312896  
       4A     -5.312894     5A     -2.006790     6A     -2.006789  
       7A     -2.006789     8A     -2.006788     9A     -2.006787  
      10A     -0.607718    11A     -0.126091    12A     -0.126080  
      13A     -0.126066  

    Virtual:                                                              

      14A      0.156212    15A      0.165497    16A      0.169687  
      17A      0.171772    18A      0.201042    19A      0.215401  
      20A      0.227097    21A      0.249933    22A      0.252900  
      23A      0.290656    24A      0.301623    25A      0.308231  
      26A      0.318280    27A      0.323852    28A      0.334694  
      29A      0.340421    30A      0.348966    31A      0.359361  
      32A      0.362626    33A      0.381488    34A      0.390071  
      35A      0.393692    36A      0.397993    37A      0.403487  
      38A      0.410320    39A      0.419790    40A      0.426421  
      41A      0.436599    42A      0.441598    43A      0.452753  
      44A      0.460778    45A      0.464097    46A      0.474307  
      47A      0.482750    48A      0.499830    49A      0.507653  
      50A      0.515461    51A      0.523570    52A      0.533382  
      53A      0.538770    54A      0.545835    55A      0.547044  
      56A      0.560439    57A      0.566021    58A      0.585191  
      59A      0.590648    60A      0.605254    61A      0.611421  
      62A      0.616628    63A      0.625703    64A      0.634576  
      65A      0.636906    66A      0.644851    67A      0.652100  
      68A      0.656341    69A      0.682965    70A      0.688772  
      71A      0.699279    72A      0.721015    73A      0.725248  
      74A      0.740579    75A      0.746909    76A      0.755879  
      77A      0.759269    78A      0.768216    79A      0.777077  
      80A      0.791104    81A      0.802329    82A      0.816032  
      83A      0.825204    84A      0.833655    85A      0.837518  
      86A      0.849994    87A      0.860138    88A      0.865204  
      89A      0.879280    90A      0.888523    91A      0.896344  
      92A      0.910178    93A      0.923069    94A      0.930688  
      95A      0.948469    96A      0.957912    97A      0.964734  
      98A      0.974005    99A      0.993464   100A      0.996390  
     101A      1.010743   102A      1.015020   103A      1.041152  
     104A      1.047145   105A      1.069497   106A      1.080148  
     107A      1.100197   108A      1.133724   109A      1.137115  
     110A      1.152779   111A      1.182198   112A      1.209997  
     113A      1.239641   114A      1.281939   115A      1.324006  
     116A      1.341086   117A      1.362199   118A      1.370305  
     119A      1.388202   120A      1.410867   121A      1.434383  
     122A      1.447834   123A      1.451648   124A      1.460625  
     125A      1.491136   126A      1.501178   127A      1.517699  
     128A      1.528116   129A      1.539842   130A      1.547419  
     131A      1.556538   132A      1.578522   133A      1.585082  
     134A      1.595725   135A      1.600628   136A      1.630263  
     137A      1.634876   138A      1.655793   139A      1.666697  
     140A      1.682288   141A      1.688463   142A      1.704920  
     143A      1.706337   144A      1.721353   145A      1.730579  
     146A      1.752192   147A      1.762042   148A      1.770223  
     149A      1.779014   150A      1.786573   151A      1.808225  
     152A      1.825715   153A      1.829565   154A      1.844633  
     155A      1.868062   156A      1.896044   157A      1.910393  
     158A      1.925879   159A      1.929104   160A      1.938681  
     161A      1.972944   162A      1.979241   163A      1.989983  
     164A      1.997176   165A      2.015609   166A      2.036179  
     167A      2.057173   168A      2.063068   169A      2.099980  
     170A      2.115167   171A      2.126576   172A      2.141151  
     173A      2.159811   174A      2.198491   175A      2.214233  
     176A      2.223215   177A      2.247847   178A      2.282828  
     179A      2.291218   180A      2.295709   181A      2.336778  
     182A      2.352214   183A      2.388871   184A      2.451468  
     185A      2.483155   186A      2.493365   187A      2.521609  
     188A      2.543986   189A      2.581232   190A      2.610120  
     191A      2.626865   192A      2.660045   193A      2.691908  
     194A      2.736327   195A      2.766513   196A      2.833679  
     197A      2.858028   198A      2.885485   199A      2.937316  
     200A      2.998871   201A      3.036318   202A      3.143231  
     203A      3.239105   204A      3.264000   205A      3.300125  
     206A      3.419511   207A      3.453449   208A      3.612923  
     209A      3.695087   210A      3.792092   211A      3.819545  
     212A      3.825262   213A      3.850743   214A      3.864743  
     215A      3.908292   216A      3.933462   217A      3.937981  
     218A      3.959452   219A      3.975639   220A      4.027808  
     221A      4.042249   222A      4.064180   223A      4.080718  
     224A      4.107106   225A      4.127871   226A      4.151146  
     227A      4.164800   228A      4.184785   229A      4.197620  
     230A      4.245817   231A      4.249012   232A      4.267176  
     233A      4.317719   234A      4.362486   235A      4.385551  
     236A      4.404616   237A      4.432068   238A      4.451954  
     239A      4.471990   240A      4.507473   241A      4.540934  
     242A      4.562590   243A      4.577651   244A      4.597436  
     245A      4.610606   246A      4.641773   247A      4.649935  
     248A      4.682598   249A      4.726384   250A      4.755125  
     251A      4.759668   252A      4.778665   253A      4.809594  
     254A      4.836954   255A      4.844981   256A      4.863694  
     257A      4.869533   258A      4.876478   259A      4.892353  
     260A      4.920314   261A      4.926211   262A      4.945456  
     263A      4.951426   264A      4.959446   265A      4.969480  
     266A      4.977939   267A      4.998686   268A      5.014523  
     269A      5.044577   270A      5.046124   271A      5.052955  
     272A      5.074021   273A      5.075829   274A      5.081633  
     275A      5.090130   276A      5.113378   277A      5.121475  
     278A      5.136620   279A      5.174282   280A      5.196461  
     281A      5.207553   282A      5.230003   283A      5.259367  
     284A      5.276190   285A      5.308855   286A      5.350758  
     287A      5.365787   288A      5.392540   289A      5.422144  
     290A      5.463392   291A      5.519399   292A      5.536381  
     293A      5.573523   294A      5.579220   295A      5.592936  
     296A      5.626166   297A      5.673282   298A      5.688777  
     299A      5.712084   300A      5.748765   301A      5.807746  
     302A      5.822183   303A      5.946159   304A      5.975782  
     305A      5.994810   306A      6.062161   307A      6.067419  
     308A      6.167727   309A      6.178399   310A      6.244647  
     311A      6.341804   312A      6.369776   313A      6.387916  
     314A      6.471332   315A      6.515230   316A      6.531483  
     317A      6.578315   318A      6.605729   319A      6.624105  
     320A      6.669735   321A      6.699799   322A      6.765825  
     323A      6.855922   324A      6.904482   325A      6.922988  
     326A      6.947607   327A      6.963763   328A      7.125608  
     329A      7.145016   330A      7.249887   331A      7.283464  
     332A      7.291999   333A      7.393421   334A      7.427988  
     335A      7.452383   336A      7.535124   337A      7.544606  
     338A      7.586708   339A      7.617883   340A      7.651108  
     341A      7.706913   342A      7.735782   343A      7.769230  
     344A      7.813236   345A      7.968154   346A      8.007819  
     347A      8.064679   348A      8.110405   349A      8.187924  
     350A      8.230517   351A      8.299548   352A      8.426174  
     353A      8.486703   354A      8.506201   355A      8.800795  
     356A      8.850002   357A      8.941756   358A      8.989134  
     359A      9.089933   360A      9.542211   361A      9.584793  
     362A      9.658588   363A      9.779682   364A      9.941423  
     365A     10.042367   366A     11.669290   367A     11.825175  
     368A     15.072045   369A     15.157276   370A     15.480454  
     371A     35.735956   372A     35.854862   373A     36.148706  
     374A     44.290906   375A     67.548254   376A     67.794480  
     377A     94.822706   378A     94.979025   379A     95.377031  
     380A    119.090160  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74360267286761

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6406020667787971
    Two-Electron Energy =                 227.8969993939111873
    Total Energy =                       -296.7436026728676097



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:    33.1044      Y:   -29.4682      Z:   -94.4863

  Electronic Dipole Moment: [e a0]
     X:   -34.4284      Y:    30.6473      Z:    98.2639

  Dipole Moment: [e a0]
     X:    -1.3240      Y:     1.1791      Z:     3.7776     Total:     4.1729

  Dipole Moment: [D]
     X:    -3.3653      Y:     2.9971      Z:     9.6017     Total:    10.6066


*** tstop() called on g1 at Wed Mar 13 12:37:29 2019
Module time:
	user time   =      98.31 seconds =       1.64 minutes
	system time =       0.59 seconds =       0.01 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =      98.31 seconds =       1.64 minutes
	system time =       0.59 seconds =       0.01 minutes
	total time  =         34 seconds =       0.57 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:37:29 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7436026728676097 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2156283684497629 [Eh]
	 Opposite-Spin Energy      =      -0.3932648747208058 [Eh]
	 Correlation Energy        =      -0.6088932431705687 [Eh]
	 Total Energy              =    -297.3524959160381513 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0718761228165876 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4719178496649669 [Eh]
	 SCS Correlation Energy    =      -0.5437939724815546 [Eh]
	 SCS Total Energy          =    -297.2873966453491903 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:37:34 2019
Module time:
	user time   =       9.66 seconds =       0.16 minutes
	system time =       0.30 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     107.97 seconds =       1.80 minutes
	system time =       0.89 seconds =       0.01 minutes
	total time  =         39 seconds =       0.65 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.35249591603815)

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


*** tstart() called on g1
*** at Wed Mar 13 12:37:34 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10494  B =      0.02463  C =      0.02237 [cm^-1]
  Rotational constants: A =   3146.07312  B =    738.39538  C =    670.53269 [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        136     136       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 2.3172781250E-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:  -241.06137743465072   -2.41061e+02   6.96561e-02 
   @DF-RHF iter   1:  -243.22820974693224   -2.16683e+00   8.14047e-03 
   @DF-RHF iter   2:  -243.35978404038312   -1.31574e-01   3.35213e-03 DIIS
   @DF-RHF iter   3:  -243.38391929853481   -2.41353e-02   7.96752e-04 DIIS
   @DF-RHF iter   4:  -243.38619998471003   -2.28069e-03   2.00247e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38637782438695   -1.77840e-04   6.40141e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38637782620839   -1.82143e-09   3.48334e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794305     2A    -15.792079     3A    -15.790875  
       4A    -11.600761     5A    -11.447341     6A     -1.525058  
       7A     -1.389208     8A     -1.375797     9A     -1.135601  
      10A     -1.037670    11A     -0.979704    12A     -0.940570  
      13A     -0.864879    14A     -0.861715    15A     -0.827458  
      16A     -0.800564    17A     -0.746636    18A     -0.727502  
      19A     -0.623884    20A     -0.593459  

    Virtual:                                                              

      21A     -0.017597    22A      0.004013    23A      0.021540  
      24A      0.023873    25A      0.051269    26A      0.058325  
      27A      0.083756    28A      0.114715    29A      0.119372  
      30A      0.128876    31A      0.144896    32A      0.166289  
      33A      0.198943    34A      0.236785    35A      0.295527  
      36A      0.324543    37A      0.329615    38A      0.385580  
      39A      0.485302    40A      0.514747    41A      0.526244  
      42A      0.563135    43A      0.572530    44A      0.596108  
      45A      0.668876    46A      0.695556    47A      0.714300  
      48A      0.721261    49A      0.726652    50A      0.734516  
      51A      0.774844    52A      0.777041    53A      0.795777  
      54A      0.820023    55A      0.835916    56A      0.870508  
      57A      0.886219    58A      0.904593    59A      0.932221  
      60A      0.963140    61A      0.978476    62A      1.002530  
      63A      1.013577    64A      1.053156    65A      1.066817  
      66A      1.114119    67A      1.139612    68A      1.156035  
      69A      1.204897    70A      1.258272    71A      1.298304  
      72A      1.313333    73A      1.366264    74A      1.392435  
      75A      1.453607    76A      1.483038    77A      1.517878  
      78A      1.539088    79A      1.636837    80A      1.656904  
      81A      1.687283    82A      1.739002    83A      1.795979  
      84A      1.818011    85A      1.872709    86A      1.916366  
      87A      1.932072    88A      1.944618    89A      1.956834  
      90A      1.982074    91A      2.012858    92A      2.036668  
      93A      2.063828    94A      2.108368    95A      2.139162  
      96A      2.167146    97A      2.232778    98A      2.280083  
      99A      2.348069   100A      2.426424   101A      2.442952  
     102A      2.457827   103A      2.513646   104A      2.569420  
     105A      2.619321   106A      2.641018   107A      2.657288  
     108A      2.689343   109A      2.795792   110A      2.810422  
     111A      2.939820   112A      2.975570   113A      3.087795  
     114A      3.126788   115A      3.161424   116A      3.187832  
     117A      3.204244   118A      3.262673   119A      3.349887  
     120A      3.387663   121A      3.434429   122A      3.816970  
     123A      3.886591   124A      7.752238   125A      7.786881  
     126A      7.973874   127A      9.404605   128A     10.166089  
     129A     10.179032   130A     10.277523   131A     10.408306  
     132A     10.511145   133A     54.219680   134A     54.358535  
     135A     55.218448   136A    128.860762  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38637782620839

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9486831629748167
    Two-Electron Energy =                 266.1192734524390744
    Total Energy =                       -243.3863778262083883


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10494  B =      0.02463  C =      0.02237 [cm^-1]
  Rotational constants: A =   3146.07312  B =    738.39538  C =    670.53269 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.1376494316E-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:  -243.52002220652514   -2.43520e+02   1.00443e-02 
   @DF-RHF iter   1:  -243.66001001819751   -1.39988e-01   3.14054e-04 
   @DF-RHF iter   2:  -243.66086023584859   -8.50218e-04   5.46858e-05 DIIS
   @DF-RHF iter   3:  -243.66091697549456   -5.67396e-05   2.03568e-05 DIIS
   @DF-RHF iter   4:  -243.66092574761365   -8.77212e-06   4.91831e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66092661825780   -8.70644e-07   1.06321e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66092661825792   -1.13687e-13   6.33631e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789019     2A    -15.786962     3A    -15.786850  
       4A    -11.594843     5A    -11.439682     6A     -1.534466  
       7A     -1.399544     8A     -1.386736     9A     -1.142354  
      10A     -1.041404    11A     -0.976286    12A     -0.937871  
      13A     -0.860984    14A     -0.858593    15A     -0.825492  
      16A     -0.796693    17A     -0.745215    18A     -0.726771  
      19A     -0.621968    20A     -0.591849  

    Virtual:                                                              

      21A     -0.083087    22A     -0.067452    23A     -0.059544  
      24A     -0.055977    25A     -0.024055    26A     -0.021495  
      27A     -0.014582    28A     -0.013588    29A     -0.007361  
      30A      0.002919    31A      0.018650    32A      0.035696  
      33A      0.044197    34A      0.050380    35A      0.052763  
      36A      0.060138    37A      0.069577    38A      0.072582  
      39A      0.078313    40A      0.084565    41A      0.092924  
      42A      0.104747    43A      0.114818    44A      0.132193  
      45A      0.139638    46A      0.144523    47A      0.153633  
      48A      0.159222    49A      0.167245    50A      0.168575  
      51A      0.175286    52A      0.179941    53A      0.189302  
      54A      0.196492    55A      0.202966    56A      0.207037  
      57A      0.213369    58A      0.230726    59A      0.235425  
      60A      0.237409    61A      0.246188    62A      0.254495  
      63A      0.259723    64A      0.264408    65A      0.271160  
      66A      0.278321    67A      0.284059    68A      0.296896  
      69A      0.305664    70A      0.307347    71A      0.315555  
      72A      0.321116    73A      0.326640    74A      0.330564  
      75A      0.350101    76A      0.360589    77A      0.368919  
      78A      0.369927    79A      0.379668    80A      0.384911  
      81A      0.395944    82A      0.409344    83A      0.410637  
      84A      0.417055    85A      0.429991    86A      0.436038  
      87A      0.444781    88A      0.452128    89A      0.458187  
      90A      0.462435    91A      0.470071    92A      0.479228  
      93A      0.483425    94A      0.511874    95A      0.522840  
      96A      0.530084    97A      0.548980    98A      0.563225  
      99A      0.568088   100A      0.573483   101A      0.603237  
     102A      0.620225   103A      0.626457   104A      0.642245  
     105A      0.663135   106A      0.669087   107A      0.687042  
     108A      0.697812   109A      0.702926   110A      0.715678  
     111A      0.721512   112A      0.738340   113A      0.740737  
     114A      0.761239   115A      0.766496   116A      0.772319  
     117A      0.777270   118A      0.800982   119A      0.810334  
     120A      0.821906   121A      0.826592   122A      0.846351  
     123A      0.850835   124A      0.856402   125A      0.882558  
     126A      0.885364   127A      0.900654   128A      0.913196  
     129A      0.931092   130A      0.951739   131A      0.977051  
     132A      0.989859   133A      1.005546   134A      1.011309  
     135A      1.024093   136A      1.036596   137A      1.076588  
     138A      1.094364   139A      1.105239   140A      1.110151  
     141A      1.118400   142A      1.151712   143A      1.158604  
     144A      1.184767   145A      1.194817   146A      1.205215  
     147A      1.217942   148A      1.237727   149A      1.266283  
     150A      1.278623   151A      1.301964   152A      1.321072  
     153A      1.328040   154A      1.351159   155A      1.352875  
     156A      1.370529   157A      1.384372   158A      1.428742  
     159A      1.441035   160A      1.455871   161A      1.475075  
     162A      1.495872   163A      1.508326   164A      1.529931  
     165A      1.535250   166A      1.569035   167A      1.586480  
     168A      1.617870   169A      1.620904   170A      1.631608  
     171A      1.655855   172A      1.685808   173A      1.713968  
     174A      1.749362   175A      1.762284   176A      1.793713  
     177A      1.856702   178A      1.877387   179A      1.914927  
     180A      1.920970   181A      1.943806   182A      1.973879  
     183A      1.980703   184A      2.005514   185A      2.012352  
     186A      2.028562   187A      2.043005   188A      2.057717  
     189A      2.102128   190A      2.105192   191A      2.157052  
     192A      2.167643   193A      2.211173   194A      2.229920  
     195A      2.252590   196A      2.285081   197A      2.309035  
     198A      2.320979   199A      2.329444   200A      2.367617  
     201A      2.376933   202A      2.407590   203A      2.442579  
     204A      2.465866   205A      2.473775   206A      2.496292  
     207A      2.548165   208A      2.629932   209A      2.730394  
     210A      2.734033   211A      2.774833   212A      2.829504  
     213A      2.843673   214A      2.854787   215A      2.897492  
     216A      2.934103   217A      2.977939   218A      2.979830  
     219A      3.011073   220A      3.026329   221A      3.060713  
     222A      3.065571   223A      3.082873   224A      3.095384  
     225A      3.109286   226A      3.150094   227A      3.190728  
     228A      3.213330   229A      3.232304   230A      3.263672  
     231A      3.280598   232A      3.298848   233A      3.304662  
     234A      3.307088   235A      3.313706   236A      3.351275  
     237A      3.359628   238A      3.386238   239A      3.395302  
     240A      3.429095   241A      3.447228   242A      3.464945  
     243A      3.484350   244A      3.519231   245A      3.542081  
     246A      3.571767   247A      3.579975   248A      3.605932  
     249A      3.622271   250A      3.638932   251A      3.657570  
     252A      3.685255   253A      3.702215   254A      3.714219  
     255A      3.736101   256A      3.782855   257A      3.819871  
     258A      3.836789   259A      3.856583   260A      3.897338  
     261A      3.918808   262A      3.947048   263A      3.960344  
     264A      3.987778   265A      4.023235   266A      4.056101  
     267A      4.059752   268A      4.077204   269A      4.130371  
     270A      4.142472   271A      4.162076   272A      4.190801  
     273A      4.205485   274A      4.221721   275A      4.239030  
     276A      4.243464   277A      4.256957   278A      4.277141  
     279A      4.288753   280A      4.322505   281A      4.338165  
     282A      4.365446   283A      4.378354   284A      4.388881  
     285A      4.427510   286A      4.455525   287A      4.462774  
     288A      4.497002   289A      4.524548   290A      4.526039  
     291A      4.568968   292A      4.581076   293A      4.597154  
     294A      4.626550   295A      4.650959   296A      4.680289  
     297A      4.760123   298A      4.810263   299A      4.843242  
     300A      4.907825   301A      4.943562   302A      4.950760  
     303A      4.957507   304A      4.977314   305A      4.994269  
     306A      5.021653   307A      5.034032   308A      5.067628  
     309A      5.085562   310A      5.132147   311A      5.173427  
     312A      5.225117   313A      5.244630   314A      5.262537  
     315A      5.282354   316A      5.331341   317A      5.356134  
     318A      5.405901   319A      5.421863   320A      5.465328  
     321A      5.513905   322A      5.523697   323A      5.551336  
     324A      5.575213   325A      5.599914   326A      5.610202  
     327A      5.645645   328A      5.671235   329A      5.746231  
     330A      5.754984   331A      5.799424   332A      5.823020  
     333A      5.860110   334A      5.896118   335A      5.906719  
     336A      5.916339   337A      5.955902   338A      6.025099  
     339A      6.027309   340A      6.057940   341A      6.096986  
     342A      6.146144   343A      6.178623   344A      6.239773  
     345A      6.343285   346A      6.455115   347A      6.613398  
     348A      6.750871   349A      6.822008   350A      6.989477  
     351A      7.059559   352A      7.142030   353A      7.172236  
     354A      7.325950   355A     10.091318   356A     10.103004  
     357A     10.147073   358A     10.188508   359A     10.193519  
     360A     10.219098   361A     10.283639   362A     10.394226  
     363A     10.530833   364A     10.891947   365A     12.642764  
     366A     12.650553   367A     12.802081   368A     12.872234  
     369A     13.095750   370A     17.416874   371A     24.443482  
     372A     24.813327   373A     34.032533   374A     34.146647  
     375A     34.539408   376A     84.247482   377A     84.388187  
     378A     84.714445   379A     88.721311   380A    289.324227  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66092661825792

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.5207558121298916
    Two-Electron Energy =                 266.4167973095446200
    Total Energy =                       -243.6609266182579177



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:     0.0145      Y:     0.5597      Z:    -0.0254

  Dipole Moment: [e a0]
     X:     0.0145      Y:     0.5597      Z:    -0.0254     Total:     0.5605

  Dipole Moment: [D]
     X:     0.0368      Y:     1.4226      Z:    -0.0647     Total:     1.4245


*** tstop() called on g1 at Wed Mar 13 12:38:10 2019
Module time:
	user time   =     110.87 seconds =       1.85 minutes
	system time =       0.81 seconds =       0.01 minutes
	total time  =         36 seconds =       0.60 minutes
Total time:
	user time   =     218.85 seconds =       3.65 minutes
	system time =       1.71 seconds =       0.03 minutes
	total time  =         75 seconds =       1.25 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:38:10 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6609266182579177 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2396233772745744 [Eh]
	 Opposite-Spin Energy      =      -0.8080559923287973 [Eh]
	 Correlation Energy        =      -1.0476793696033717 [Eh]
	 Total Energy              =    -244.7086059878612900 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0798744590915248 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9696671907945568 [Eh]
	 SCS Correlation Energy    =      -1.0495416498860817 [Eh]
	 SCS Total Energy          =    -244.7104682681440124 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:38:14 2019
Module time:
	user time   =      10.68 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     229.53 seconds =       3.83 minutes
	system time =       2.05 seconds =       0.03 minutes
	total time  =         79 seconds =       1.32 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70860598786129)

   ==> 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 12:38:14 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10494  B =      0.02463  C =      0.02237 [cm^-1]
  Rotational constants: A =   3146.07312  B =    738.39538  C =    670.53269 [MHz]
  Nuclear repulsion =  399.505357604448193

  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        136     136       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 2.3172781250E-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:  -288.55307698739239   -2.88553e+02   2.44141e-01 
   @DF-RHF iter   1:  -439.94268154193878   -1.51390e+02   1.97605e-01 
   @DF-RHF iter   2:  -454.47893118316483   -1.45362e+01   1.63946e-01 DIIS
   @DF-RHF iter   3:  -513.29053030468322   -5.88116e+01   8.97912e-02 DIIS
   @DF-RHF iter   4:  -494.76758442422840    1.85229e+01   9.31747e-02 DIIS
   @DF-RHF iter   5:  -536.19269271919779   -4.14251e+01   3.00960e-02 DIIS
   @DF-RHF iter   6:  -538.33405695189651   -2.14136e+00   2.10467e-02 DIIS
   @DF-RHF iter   7:  -539.79696399560578   -1.46291e+00   4.68138e-03 DIIS
   @DF-RHF iter   8:  -539.86487786681766   -6.79139e-02   2.01603e-03 SOSCF, nmicro = 14
   @DF-RHF iter   9:  -539.89078307427371   -2.59052e-02   4.48612e-04 SOSCF, nmicro = 13
   @DF-RHF iter  10:  -539.89217948673604   -1.39641e-03   3.48722e-05 SOSCF, nmicro = 13
   @DF-RHF iter  11:  -539.89218796251055   -8.47577e-06   2.79457e-07 SOSCF, nmicro = 13
   @DF-RHF iter  12:  -539.89218796298383   -4.73278e-10   1.78905e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.629502     2A    -15.629116     3A    -15.620068  
       4A    -11.432498     5A    -11.284320     6A     -7.588685  
       7A     -5.442055     8A     -5.435906     9A     -5.434809  
      10A     -2.140162    11A     -2.135869    12A     -2.134618  
      13A     -2.129161    14A     -2.129045    15A     -1.382518  
      16A     -1.254994    17A     -1.215661    18A     -0.990223  
      19A     -0.888843    20A     -0.834735    21A     -0.824442  
      22A     -0.784772    23A     -0.713517    24A     -0.703310  
      25A     -0.654203    26A     -0.615861    27A     -0.599025  
      28A     -0.574205    29A     -0.482715    30A     -0.465606  
      31A     -0.269094    32A     -0.249704    33A     -0.132780  

    Virtual:                                                              

      34A      0.128426    35A      0.150000    36A      0.168042  
      37A      0.177303    38A      0.195593    39A      0.220257  
      40A      0.248288    41A      0.259557    42A      0.282231  
      43A      0.337780    44A      0.402469    45A      0.461307  
      46A      0.465970    47A      0.516883    48A      0.554856  
      49A      0.596527    50A      0.612350    51A      0.632991  
      52A      0.648638    53A      0.656961    54A      0.672242  
      55A      0.696427    56A      0.726330    57A      0.738078  
      58A      0.761228    59A      0.783292    60A      0.796882  
      61A      0.817369    62A      0.859415    63A      0.876534  
      64A      0.892945    65A      0.904784    66A      0.935536  
      67A      0.941708    68A      0.955274    69A      1.002824  
      70A      1.023520    71A      1.042094    72A      1.055805  
      73A      1.077945    74A      1.082984    75A      1.136360  
      76A      1.202321    77A      1.218247    78A      1.288995  
      79A      1.380846    80A      1.443569    81A      1.456574  
      82A      1.489755    83A      1.544798    84A      1.567319  
      85A      1.577180    86A      1.644112    87A      1.667432  
      88A      1.736304    89A      1.760384    90A      1.805701  
      91A      1.878244    92A      1.942314    93A      1.945920  
      94A      2.021407    95A      2.059988    96A      2.076598  
      97A      2.095987    98A      2.103140    99A      2.131783  
     100A      2.155998   101A      2.186461   102A      2.202162  
     103A      2.259811   104A      2.283280   105A      2.307716  
     106A      2.360267   107A      2.430956   108A      2.496039  
     109A      2.577595   110A      2.592646   111A      2.600548  
     112A      2.665545   113A      2.718694   114A      2.766203  
     115A      2.793305   116A      2.814548   117A      2.849053  
     118A      2.940928   119A      2.961600   120A      3.092428  
     121A      3.128643   122A      3.237932   123A      3.277585  
     124A      3.306226   125A      3.337676   126A      3.359349  
     127A      3.417988   128A      3.503980   129A      3.545607  
     130A      3.585345   131A      3.972819   132A      4.045391  
     133A     19.469953   134A     19.549194   135A     20.038343  
     136A     56.869489  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -539.89218796298383

   => Energetics <=

    Nuclear Repulsion Energy =            399.5053576044481929
    One-Electron Energy =               -1643.1910463075905682
    Two-Electron Energy =                 703.7935007401586063
    Total Energy =                       -539.8921879629838259


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10494  B =      0.02463  C =      0.02237 [cm^-1]
  Rotational constants: A =   3146.07312  B =    738.39538  C =    670.53269 [MHz]
  Nuclear repulsion =  399.505357604448250

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.1376494316E-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:  -540.03151532388506   -5.40032e+02   1.02010e-02 
   @DF-RHF iter   1:  -540.19829214537310   -1.66777e-01   3.82038e-04 
   @DF-RHF iter   2:  -540.20151026694441   -3.21812e-03   1.54936e-04 DIIS
   @DF-RHF iter   3:  -540.20212980409656   -6.19537e-04   7.66957e-05 DIIS
   @DF-RHF iter   4:  -540.20238410406660   -2.54300e-04   2.99962e-05 SOSCF, nmicro = 14
   @DF-RHF iter   5:  -540.20254606650087   -1.61962e-04   1.86792e-06 SOSCF, nmicro = 14
   @DF-RHF iter   6:  -540.20254616015211   -9.36512e-08   2.07207e-10 SOSCF, nmicro = 14
   @DF-RHF iter   7:  -540.20254616015256   -4.54747e-13   5.49031e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.635924     2A    -15.635768     3A    -15.635507  
       4A    -11.444659     5A    -11.285436     6A     -7.621118  
       7A     -5.474092     8A     -5.467899     9A     -5.466970  
      10A     -2.172745    11A     -2.167822    12A     -2.166768  
      13A     -2.160844    14A     -2.160710    15A     -1.405442  
      16A     -1.277611    17A     -1.238151    18A     -1.006967  
      19A     -0.903813    20A     -0.851501    21A     -0.833648  
      22A     -0.793099    23A     -0.721211    24A     -0.710538  
      25A     -0.661280    26A     -0.628904    27A     -0.609398  
      28A     -0.581536    29A     -0.494085    30A     -0.473500  
      31A     -0.292745    32A     -0.272606    33A     -0.148241  

    Virtual:                                                              

      34A      0.040742    35A      0.055438    36A      0.057942  
      37A      0.080012    38A      0.088300    39A      0.093709  
      40A      0.100380    41A      0.108140    42A      0.115372  
      43A      0.130333    44A      0.155376    45A      0.163251  
      46A      0.166852    47A      0.181321    48A      0.189826  
      49A      0.192086    50A      0.205269    51A      0.213562  
      52A      0.224268    53A      0.241711    54A      0.251804  
      55A      0.256354    56A      0.259263    57A      0.266894  
      58A      0.273511    59A      0.277977    60A      0.284013  
      61A      0.290277    62A      0.294818    63A      0.302743  
      64A      0.315248    65A      0.318395    66A      0.320389  
      67A      0.328273    68A      0.336556    69A      0.339768  
      70A      0.349303    71A      0.358276    72A      0.373162  
      73A      0.379269    74A      0.386311    75A      0.390165  
      76A      0.396787    77A      0.410222    78A      0.413942  
      79A      0.426390    80A      0.429266    81A      0.432399  
      82A      0.437947    83A      0.446642    84A      0.455544  
      85A      0.467616    86A      0.481034    87A      0.488515  
      88A      0.494162    89A      0.498542    90A      0.505962  
      91A      0.517362    92A      0.523648    93A      0.533560  
      94A      0.536757    95A      0.547549    96A      0.549935  
      97A      0.563446    98A      0.566364    99A      0.567465  
     100A      0.578030   101A      0.584873   102A      0.593381  
     103A      0.606126   104A      0.610902   105A      0.625583  
     106A      0.642610   107A      0.652873   108A      0.675262  
     109A      0.676490   110A      0.682892   111A      0.703325  
     112A      0.725969   113A      0.730375   114A      0.750545  
     115A      0.761863   116A      0.776099   117A      0.783325  
     118A      0.799803   119A      0.808767   120A      0.811242  
     121A      0.826026   122A      0.839570   123A      0.849551  
     124A      0.865440   125A      0.874351   126A      0.889556  
     127A      0.901737   128A      0.929771   129A      0.930402  
     130A      0.938470   131A      0.946542   132A      0.966637  
     133A      0.977257   134A      0.983246   135A      1.007357  
     136A      1.013587   137A      1.037380   138A      1.046909  
     139A      1.064323   140A      1.082220   141A      1.093714  
     142A      1.106714   143A      1.114774   144A      1.128898  
     145A      1.149630   146A      1.155916   147A      1.176691  
     148A      1.187480   149A      1.213275   150A      1.222967  
     151A      1.231203   152A      1.242961   153A      1.263756  
     154A      1.282242   155A      1.286471   156A      1.302565  
     157A      1.315551   158A      1.338967   159A      1.343518  
     160A      1.353748   161A      1.363710   162A      1.396180  
     163A      1.404672   164A      1.442793   165A      1.447212  
     166A      1.459956   167A      1.470298   168A      1.483042  
     169A      1.503793   170A      1.528060   171A      1.540023  
     172A      1.556414   173A      1.568511   174A      1.587866  
     175A      1.606059   176A      1.615857   177A      1.624823  
     178A      1.665805   179A      1.669448   180A      1.687630  
     181A      1.708771   182A      1.718493   183A      1.744925  
     184A      1.751272   185A      1.772119   186A      1.801287  
     187A      1.826134   188A      1.850194   189A      1.874702  
     190A      1.891814   191A      1.895078   192A      1.909536  
     193A      1.948390   194A      1.980292   195A      2.002508  
     196A      2.018815   197A      2.058488   198A      2.064383  
     199A      2.097725   200A      2.110513   201A      2.124027  
     202A      2.142572   203A      2.146653   204A      2.164710  
     205A      2.177557   206A      2.187443   207A      2.211474  
     208A      2.250215   209A      2.296214   210A      2.336236  
     211A      2.437933   212A      2.457927   213A      2.541306  
     214A      2.556878   215A      2.597940   216A      2.602908  
     217A      2.712285   218A      2.830786   219A      2.844778  
     220A      2.865424   221A      2.909162   222A      2.960134  
     223A      2.980293   224A      3.004355   225A      3.041535  
     226A      3.083311   227A      3.109210   228A      3.140989  
     229A      3.152026   230A      3.175810   231A      3.191116  
     232A      3.205354   233A      3.214739   234A      3.231104  
     235A      3.268047   236A      3.311366   237A      3.345705  
     238A      3.349469   239A      3.385425   240A      3.391822  
     241A      3.408449   242A      3.426623   243A      3.441065  
     244A      3.445589   245A      3.465001   246A      3.472716  
     247A      3.490253   248A      3.497333   249A      3.533011  
     250A      3.547014   251A      3.571897   252A      3.583261  
     253A      3.592391   254A      3.657403   255A      3.664468  
     256A      3.676257   257A      3.691412   258A      3.705033  
     259A      3.721404   260A      3.753280   261A      3.758595  
     262A      3.768336   263A      3.777232   264A      3.811637  
     265A      3.826830   266A      3.841760   267A      3.852569  
     268A      3.866057   269A      3.887032   270A      3.910820  
     271A      3.965488   272A      3.985537   273A      4.002458  
     274A      4.031608   275A      4.050703   276A      4.074837  
     277A      4.100586   278A      4.110155   279A      4.114389  
     280A      4.166673   281A      4.203032   282A      4.209076  
     283A      4.212446   284A      4.243490   285A      4.275900  
     286A      4.301279   287A      4.308589   288A      4.339544  
     289A      4.352938   290A      4.367012   291A      4.387268  
     292A      4.394459   293A      4.405185   294A      4.425119  
     295A      4.437223   296A      4.474574   297A      4.496514  
     298A      4.514850   299A      4.530665   300A      4.540880  
     301A      4.593749   302A      4.604411   303A      4.629215  
     304A      4.649377   305A      4.669023   306A      4.685474  
     307A      4.716499   308A      4.728908   309A      4.757333  
     310A      4.778106   311A      4.825090   312A      4.871325  
     313A      4.913244   314A      4.976589   315A      5.048498  
     316A      5.087037   317A      5.095757   318A      5.099922  
     319A      5.125274   320A      5.143520   321A      5.158570  
     322A      5.176156   323A      5.207517   324A      5.229916  
     325A      5.274148   326A      5.311896   327A      5.349111  
     328A      5.374420   329A      5.404365   330A      5.414631  
     331A      5.463475   332A      5.473529   333A      5.511655  
     334A      5.552899   335A      5.566139   336A      5.612075  
     337A      5.658043   338A      5.671928   339A      5.691759  
     340A      5.724611   341A      5.756594   342A      5.761732  
     343A      5.780865   344A      5.817564   345A      5.892865  
     346A      5.903280   347A      5.944572   348A      5.966830  
     349A      6.004803   350A      6.041539   351A      6.053732  
     352A      6.062231   353A      6.102441   354A      6.166161  
     355A      6.168615   356A      6.204630   357A      6.239635  
     358A      6.288120   359A      6.325203   360A      6.374442  
     361A      6.488141   362A      6.597075   363A      6.756117  
     364A      6.895718   365A      6.967037   366A      7.134296  
     367A      7.204990   368A      7.285940   369A      7.318839  
     370A      7.471566   371A     24.592424   372A     24.965028  
     373A     34.183405   374A     34.292866   375A     34.688397  
     376A     35.585178   377A     35.703652   378A     35.994459  
     379A     44.137731   380A    118.939458  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.20254616015256

   => Energetics <=

    Nuclear Repulsion Energy =            399.5053576044482497
    One-Electron Energy =               -1642.6147348107856487
    Two-Electron Energy =                 702.9068310461847204
    Total Energy =                       -540.2025461601525649



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:    33.1044      Y:   -29.4682      Z:   -94.4863

  Electronic Dipole Moment: [e a0]
     X:   -34.4363      Y:    30.8416      Z:    97.8192

  Dipole Moment: [e a0]
     X:    -1.3319      Y:     1.3734      Z:     3.3329     Total:     3.8430

  Dipole Moment: [D]
     X:    -3.3855      Y:     3.4909      Z:     8.4715     Total:     9.7680


*** tstop() called on g1 at Wed Mar 13 12:39:12 2019
Module time:
	user time   =     192.26 seconds =       3.20 minutes
	system time =       1.88 seconds =       0.03 minutes
	total time  =         58 seconds =       0.97 minutes
Total time:
	user time   =     421.80 seconds =       7.03 minutes
	system time =       3.93 seconds =       0.07 minutes
	total time  =        137 seconds =       2.28 minutes

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


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.2025461601525649 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4915318184819321 [Eh]
	 Opposite-Spin Energy      =      -1.2392461795792129 [Eh]
	 Correlation Energy        =      -1.7307779980611451 [Eh]
	 Total Energy              =    -541.9333241582137362 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1638439394939774 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4870954154950555 [Eh]
	 SCS Correlation Energy    =      -1.6509393549890330 [Eh]
	 SCS Total Energy          =    -541.8534855151416423 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:39:17 2019
Module time:
	user time   =      13.80 seconds =       0.23 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =     435.60 seconds =       7.26 minutes
	system time =       4.38 seconds =       0.07 minutes
	total time  =        142 seconds =       2.37 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -541.93332415821374)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.061101903899        0.000000000000        0.000000000000
        2     -541.933324158214       80.181749306400       80.181749306400

   => 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    80.181749
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 12:39:17 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10394  B =      0.02292  C =      0.02094 [cm^-1]
  Rotational constants: A =   3116.14792  B =    687.14173  C =    627.67095 [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        136     136       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 2.3617674888E-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:   -30.97063494625663   -3.09706e+01   2.38167e-01 
   @DF-RHF iter   1:  -183.22027674500393   -1.52250e+02   2.13820e-01 
   @DF-RHF iter   2:  -289.73134190907484   -1.06511e+02   1.21262e-01 DIIS
   @DF-RHF iter   3:  -295.20999250718648   -5.47865e+00   2.56462e-02 DIIS
   @DF-RHF iter   4:  -296.67888667320653   -1.46889e+00   6.05612e-03 DIIS
   @DF-RHF iter   5:  -296.72711595746665   -4.82293e-02   1.05655e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72984680265427   -2.73085e-03   1.81194e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72984987827721   -3.07562e-06   3.54271e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72984987829091   -1.36993e-11   3.35040e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.445466     2A     -5.294090     3A     -5.293752  
       4A     -5.293594     5A     -1.987625     6A     -1.987549  
       7A     -1.987403     8A     -1.987093     9A     -1.987079  
      10A     -0.590521    11A     -0.111030    12A     -0.110798  
      13A     -0.110693  

    Virtual:                                                              

      14A      0.253001    15A      0.284931    16A      0.311049  
      17A      0.364310    18A      0.379910    19A      0.410637  
      20A      0.448556    21A      0.469862    22A      0.479492  
      23A      0.539218    24A      0.590192    25A      0.624389  
      26A      0.653084    27A      0.672166    28A      0.676112  
      29A      0.722496    30A      0.740237    31A      0.754804  
      32A      0.772354    33A      0.791665    34A      0.817709  
      35A      0.858019    36A      0.873853    37A      0.884982  
      38A      0.926149    39A      0.938517    40A      0.984697  
      41A      1.002212    42A      1.038331    43A      1.083727  
      44A      1.111158    45A      1.118925    46A      1.176892  
      47A      1.258801    48A      1.280908    49A      1.301285  
      50A      1.335498    51A      1.464700    52A      1.535665  
      53A      1.742358    54A      1.773454    55A      1.833439  
      56A      1.861761    57A      1.912449    58A      1.936825  
      59A      2.015748    60A      2.060544    61A      2.147978  
      62A      2.189024    63A      2.196812    64A      2.233147  
      65A      2.265643    66A      2.336220    67A      2.353587  
      68A      2.369564    69A      2.390716    70A      2.423645  
      71A      2.438741    72A      2.458734    73A      2.473187  
      74A      2.489974    75A      2.533949    76A      2.550165  
      77A      2.586920    78A      2.642529    79A      2.693533  
      80A      2.785969    81A      2.803050    82A      2.838523  
      83A      2.898851    84A      2.998318    85A      3.031660  
      86A      3.061060    87A      3.096669    88A      3.127127  
      89A      3.199443    90A      3.228814    91A      3.320537  
      92A      3.366384    93A      3.403542    94A      3.431399  
      95A      3.481702    96A      3.557300    97A      3.618546  
      98A      3.649657    99A      3.690767   100A      3.789153  
     101A      4.075326   102A      4.083597   103A      4.096252  
     104A      4.173129   105A      4.229702   106A      4.251062  
     107A      4.291633   108A      4.417704   109A      4.444384  
     110A      4.494054   111A      4.525417   112A      4.539077  
     113A      4.604798   114A      4.705909   115A      4.802269  
     116A      4.935137   117A      5.071749   118A      5.181769  
     119A      5.229663   120A      5.367363   121A      5.398288  
     122A      5.581100   123A      6.021860   124A      6.332399  
     125A      6.354640   126A      6.458371   127A      6.520998  
     128A     19.578147   129A     19.615407   130A     19.639385  
     131A     19.924902   132A     20.140200   133A     26.886028  
     134A     27.069050   135A     27.129040   136A     56.963018  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72984987829091

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.0863148903657702
    Two-Electron Energy =                 228.3564650120748070
    Total Energy =                       -296.7298498782909633


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10394  B =      0.02292  C =      0.02094 [cm^-1]
  Rotational constants: A =   3116.14792  B =    687.14173  C =    627.67095 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.1557334094E-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:  -296.73426872909289   -2.96734e+02   7.19710e-04 
   @DF-RHF iter   1:  -296.74263058312260   -8.36185e-03   1.01942e-04 
   @DF-RHF iter   2:  -296.74347123207656   -8.40649e-04   3.44324e-05 DIIS
   @DF-RHF iter   3:  -296.74359286299176   -1.21631e-04   1.14379e-05 DIIS
   @DF-RHF iter   4:  -296.74359874162468   -5.87863e-06   3.50312e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74359959090623   -8.49282e-07   3.22885e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74359959090702   -7.95808e-13   3.11746e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464707     2A     -5.312889     3A     -5.312887  
       4A     -5.312885     5A     -2.006782     6A     -2.006781  
       7A     -2.006780     8A     -2.006779     9A     -2.006778  
      10A     -0.607713    11A     -0.126089    12A     -0.126077  
      13A     -0.126062  

    Virtual:                                                              

      14A      0.156938    15A      0.164550    16A      0.170335  
      17A      0.172674    18A      0.199266    19A      0.214113  
      20A      0.225492    21A      0.249223    22A      0.251425  
      23A      0.288469    24A      0.300933    25A      0.305819  
      26A      0.316598    27A      0.322450    28A      0.333192  
      29A      0.339507    30A      0.350233    31A      0.357684  
      32A      0.360256    33A      0.380932    34A      0.389828  
      35A      0.395885    36A      0.398440    37A      0.402669  
      38A      0.408532    39A      0.417948    40A      0.424436  
      41A      0.434459    42A      0.439409    43A      0.451105  
      44A      0.459165    45A      0.461855    46A      0.472056  
      47A      0.479617    48A      0.498763    49A      0.505728  
      50A      0.512653    51A      0.521700    52A      0.529951  
      53A      0.536181    54A      0.544479    55A      0.546252  
      56A      0.559383    57A      0.565681    58A      0.583554  
      59A      0.589394    60A      0.603612    61A      0.609379  
      62A      0.615542    63A      0.623598    64A      0.632606  
      65A      0.635094    66A      0.643570    67A      0.649580  
      68A      0.655971    69A      0.680075    70A      0.687645  
      71A      0.696387    72A      0.717852    73A      0.724047  
      74A      0.737451    75A      0.744564    76A      0.753260  
      77A      0.757221    78A      0.764145    79A      0.775540  
      80A      0.787357    81A      0.797634    82A      0.810874  
      83A      0.822943    84A      0.830911    85A      0.836080  
      86A      0.847581    87A      0.856107    88A      0.863480  
      89A      0.877422    90A      0.884829    91A      0.893733  
      92A      0.906529    93A      0.920841    94A      0.929221  
      95A      0.944347    96A      0.954723    97A      0.956389  
      98A      0.969828    99A      0.989815   100A      0.991847  
     101A      1.012173   102A      1.013686   103A      1.036203  
     104A      1.044993   105A      1.068962   106A      1.077644  
     107A      1.098019   108A      1.131546   109A      1.133073  
     110A      1.149942   111A      1.161633   112A      1.205373  
     113A      1.235252   114A      1.272037   115A      1.318017  
     116A      1.342890   117A      1.361294   118A      1.378407  
     119A      1.388241   120A      1.411233   121A      1.427443  
     122A      1.447832   123A      1.449472   124A      1.460604  
     125A      1.484960   126A      1.492745   127A      1.517687  
     128A      1.521798   129A      1.536220   130A      1.538270  
     131A      1.553961   132A      1.572601   133A      1.583837  
     134A      1.592103   135A      1.603978   136A      1.622097  
     137A      1.624786   138A      1.652601   139A      1.662924  
     140A      1.675017   141A      1.687478   142A      1.702746  
     143A      1.705159   144A      1.712306   145A      1.731182  
     146A      1.749491   147A      1.757666   148A      1.765309  
     149A      1.776346   150A      1.782749   151A      1.804358  
     152A      1.818734   153A      1.825653   154A      1.837295  
     155A      1.863534   156A      1.885552   157A      1.900512  
     158A      1.921065   159A      1.922724   160A      1.933817  
     161A      1.968829   162A      1.972353   163A      1.989555  
     164A      1.993820   165A      2.012065   166A      2.023953  
     167A      2.039403   168A      2.050065   169A      2.088189  
     170A      2.113138   171A      2.124071   172A      2.133371  
     173A      2.152516   174A      2.190411   175A      2.210911  
     176A      2.215246   177A      2.236416   178A      2.269337  
     179A      2.278159   180A      2.287041   181A      2.329283  
     182A      2.341812   183A      2.379734   184A      2.434570  
     185A      2.464843   186A      2.475880   187A      2.505048  
     188A      2.528991   189A      2.572125   190A      2.600858  
     191A      2.617390   192A      2.652061   193A      2.675660  
     194A      2.718271   195A      2.758816   196A      2.819887  
     197A      2.850748   198A      2.877355   199A      2.921088  
     200A      2.986783   201A      3.034807   202A      3.104562  
     203A      3.232768   204A      3.261303   205A      3.296590  
     206A      3.417611   207A      3.434649   208A      3.609004  
     209A      3.687052   210A      3.788732   211A      3.809845  
     212A      3.819219   213A      3.842299   214A      3.852219  
     215A      3.904781   216A      3.910282   217A      3.925181  
     218A      3.956056   219A      3.971694   220A      4.024779  
     221A      4.034409   222A      4.053315   223A      4.071875  
     224A      4.094745   225A      4.118081   226A      4.148069  
     227A      4.160859   228A      4.167133   229A      4.193144  
     230A      4.241259   231A      4.242545   232A      4.251786  
     233A      4.309248   234A      4.347098   235A      4.364296  
     236A      4.391282   237A      4.423514   238A      4.444660  
     239A      4.466317   240A      4.501276   241A      4.526787  
     242A      4.555174   243A      4.570117   244A      4.589943  
     245A      4.602808   246A      4.631562   247A      4.640110  
     248A      4.677823   249A      4.719486   250A      4.746983  
     251A      4.755638   252A      4.773215   253A      4.802692  
     254A      4.832789   255A      4.842286   256A      4.854932  
     257A      4.863535   258A      4.871437   259A      4.884478  
     260A      4.915484   261A      4.919905   262A      4.936979  
     263A      4.945595   264A      4.955400   265A      4.966792  
     266A      4.972945   267A      4.993946   268A      5.011521  
     269A      5.038300   270A      5.040500   271A      5.048456  
     272A      5.063236   273A      5.073749   274A      5.078436  
     275A      5.083182   276A      5.107257   277A      5.118498  
     278A      5.134631   279A      5.165169   280A      5.186263  
     281A      5.204121   282A      5.225713   283A      5.248735  
     284A      5.271103   285A      5.294335   286A      5.335319  
     287A      5.359870   288A      5.386252   289A      5.414338  
     290A      5.451741   291A      5.504694   292A      5.517859  
     293A      5.551482   294A      5.571703   295A      5.586394  
     296A      5.618717   297A      5.661342   298A      5.680817  
     299A      5.689579   300A      5.744434   301A      5.800302  
     302A      5.821059   303A      5.935120   304A      5.969421  
     305A      5.990565   306A      6.051841   307A      6.062363  
     308A      6.159876   309A      6.166855   310A      6.236774  
     311A      6.336443   312A      6.363954   313A      6.380147  
     314A      6.465888   315A      6.505743   316A      6.527832  
     317A      6.573850   318A      6.600057   319A      6.619004  
     320A      6.666674   321A      6.690401   322A      6.748621  
     323A      6.845535   324A      6.897029   325A      6.915132  
     326A      6.941614   327A      6.954896   328A      7.111776  
     329A      7.135420   330A      7.246663   331A      7.276529  
     332A      7.285719   333A      7.389362   334A      7.423125  
     335A      7.448638   336A      7.520971   337A      7.537643  
     338A      7.578617   339A      7.606417   340A      7.643232  
     341A      7.701361   342A      7.727478   343A      7.754599  
     344A      7.808270   345A      7.962158   346A      7.987654  
     347A      8.059367   348A      8.103853   349A      8.184153  
     350A      8.219709   351A      8.279793   352A      8.331814  
     353A      8.482351   354A      8.500937   355A      8.795332  
     356A      8.844062   357A      8.937960   358A      8.984495  
     359A      9.085441   360A      9.539097   361A      9.580694  
     362A      9.649984   363A      9.769068   364A      9.934053  
     365A     10.029009   366A     11.661437   367A     11.817727  
     368A     15.066974   369A     15.146964   370A     15.475923  
     371A     35.706712   372A     35.817530   373A     36.101222  
     374A     44.256267   375A     67.535688   376A     67.781440  
     377A     94.817289   378A     94.961239   379A     95.368894  
     380A    119.081420  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74359959090702

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6407821742279793
    Two-Electron Energy =                 227.8971825833209550
    Total Energy =                       -296.7435995909070243



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:    33.1044      Y:   -29.4682      Z:   -99.2106

  Electronic Dipole Moment: [e a0]
     X:   -34.4284      Y:    30.6473      Z:   103.1774

  Dipole Moment: [e a0]
     X:    -1.3241      Y:     1.1791      Z:     3.9667     Total:     4.3449

  Dipole Moment: [D]
     X:    -3.3654      Y:     2.9970      Z:    10.0825     Total:    11.0437


*** tstop() called on g1 at Wed Mar 13 12:39:52 2019
Module time:
	user time   =      92.97 seconds =       1.55 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =     528.98 seconds =       8.82 minutes
	system time =       4.91 seconds =       0.08 minutes
	total time  =        177 seconds =       2.95 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:39:52 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435995909070243 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2152157654550792 [Eh]
	 Opposite-Spin Energy      =      -0.3917938271892377 [Eh]
	 Correlation Energy        =      -0.6070095926443169 [Eh]
	 Total Energy              =    -297.3506091835513416 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0717385884850264 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4701525926270853 [Eh]
	 SCS Correlation Energy    =      -0.5418911811121117 [Eh]
	 SCS Total Energy          =    -297.2854907720191591 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:39:55 2019
Module time:
	user time   =       9.60 seconds =       0.16 minutes
	system time =       0.25 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =     538.58 seconds =       8.98 minutes
	system time =       5.16 seconds =       0.09 minutes
	total time  =        180 seconds =       3.00 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.35060918355134)

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


*** tstart() called on g1
*** at Wed Mar 13 12:39:55 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10394  B =      0.02292  C =      0.02094 [cm^-1]
  Rotational constants: A =   3116.14792  B =    687.14173  C =    627.67095 [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        136     136       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 2.3617674888E-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:  -241.07160743766997   -2.41072e+02   6.79206e-02 
   @DF-RHF iter   1:  -243.22915940395163   -2.15755e+00   8.13725e-03 
   @DF-RHF iter   2:  -243.36067779006879   -1.31518e-01   3.35026e-03 DIIS
   @DF-RHF iter   3:  -243.38478800925475   -2.41102e-02   7.96595e-04 DIIS
   @DF-RHF iter   4:  -243.38706789497601   -2.27989e-03   2.00085e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38724549260610   -1.77598e-04   6.40485e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38724549442904   -1.82294e-09   3.46578e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794406     2A    -15.792193     3A    -15.791528  
       4A    -11.601030     5A    -11.447426     6A     -1.525282  
       7A     -1.389458     8A     -1.375915     9A     -1.135749  
      10A     -1.037815    11A     -0.979880    12A     -0.940694  
      13A     -0.865060    14A     -0.861817    15A     -0.827700  
      16A     -0.800785    17A     -0.746710    18A     -0.727577  
      19A     -0.623984    20A     -0.593805  

    Virtual:                                                              

      21A     -0.017686    22A      0.003959    23A      0.021273  
      24A      0.023797    25A      0.050865    26A      0.058000  
      27A      0.083484    28A      0.114513    29A      0.119151  
      30A      0.128358    31A      0.143586    32A      0.166149  
      33A      0.195809    34A      0.233419    35A      0.293317  
      36A      0.324209    37A      0.329240    38A      0.384212  
      39A      0.486759    40A      0.515253    41A      0.526431  
      42A      0.563051    43A      0.572154    44A      0.593017  
      45A      0.664517    46A      0.694993    47A      0.716081  
      48A      0.721862    49A      0.726174    50A      0.734805  
      51A      0.775001    52A      0.777999    53A      0.794897  
      54A      0.818591    55A      0.837966    56A      0.871939  
      57A      0.888322    58A      0.903245    59A      0.927176  
      60A      0.950241    61A      0.979634    62A      0.995640  
      63A      1.006323    64A      1.047191    65A      1.068788  
      66A      1.118001    67A      1.148021    68A      1.157172  
      69A      1.199437    70A      1.252005    71A      1.297323  
      72A      1.307946    73A      1.358950    74A      1.389660  
      75A      1.439321    76A      1.454358    77A      1.513645  
      78A      1.531374    79A      1.609037    80A      1.649059  
      81A      1.663805    82A      1.735734    83A      1.793658  
      84A      1.808228    85A      1.872798    86A      1.913615  
      87A      1.933025    88A      1.943259    89A      1.953763  
      90A      1.982196    91A      2.003354    92A      2.034722  
      93A      2.050988    94A      2.106338    95A      2.132910  
      96A      2.160374    97A      2.208694    98A      2.278545  
      99A      2.344865   100A      2.426690   101A      2.441485  
     102A      2.455047   103A      2.512009   104A      2.567028  
     105A      2.618780   106A      2.639784   107A      2.655970  
     108A      2.688855   109A      2.791634   110A      2.809274  
     111A      2.939121   112A      2.974707   113A      3.083433  
     114A      3.126436   115A      3.159590   116A      3.184636  
     117A      3.201896   118A      3.261828   119A      3.348176  
     120A      3.387495   121A      3.432289   122A      3.816518  
     123A      3.885493   124A      7.746162   125A      7.771893  
     126A      7.931284   127A      9.361673   128A     10.159980  
     129A     10.172390   130A     10.259003   131A     10.385225  
     132A     10.488277   133A     54.182391   134A     54.287280  
     135A     54.999601   136A    128.794796  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38724549442904

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9429258643891671
    Two-Electron Energy =                 266.1126484856328034
    Total Energy =                       -243.3872454944290098


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10394  B =      0.02292  C =      0.02094 [cm^-1]
  Rotational constants: A =   3116.14792  B =    687.14173  C =    627.67095 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.1557334094E-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:  -243.52103930349574   -2.43521e+02   1.00370e-02 
   @DF-RHF iter   1:  -243.66105652764651   -1.40017e-01   3.14409e-04 
   @DF-RHF iter   2:  -243.66191529815768   -8.58771e-04   5.49533e-05 DIIS
   @DF-RHF iter   3:  -243.66197273434625   -5.74362e-05   2.04599e-05 DIIS
   @DF-RHF iter   4:  -243.66198160978115   -8.87543e-06   4.94609e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66198248740861   -8.77627e-07   1.06229e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66198248740841    1.98952e-13   6.10711e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789131     2A    -15.787639     3A    -15.786959  
       4A    -11.595099     5A    -11.439784     6A     -1.534663  
       7A     -1.399786     8A     -1.386850     9A     -1.142503  
      10A     -1.041558    11A     -0.976462    12A     -0.938000  
      13A     -0.861169    14A     -0.858699    15A     -0.825720  
      16A     -0.796916    17A     -0.745294    18A     -0.726863  
      19A     -0.622055    20A     -0.592181  

    Virtual:                                                              

      21A     -0.082930    22A     -0.067049    23A     -0.059176  
      24A     -0.055252    25A     -0.024450    26A     -0.021621  
      27A     -0.015074    28A     -0.013800    29A     -0.007713  
      30A      0.002381    31A      0.017647    32A      0.035633  
      33A      0.044458    34A      0.050525    35A      0.053086  
      36A      0.060407    37A      0.069460    38A      0.073142  
      39A      0.078181    40A      0.084740    41A      0.092800  
      42A      0.104780    43A      0.114849    44A      0.131259  
      45A      0.139333    46A      0.143466    47A      0.153116  
      48A      0.157312    49A      0.166005    50A      0.168312  
      51A      0.174931    52A      0.180048    53A      0.188458  
      54A      0.195917    55A      0.202196    56A      0.206021  
      57A      0.212757    58A      0.229983    59A      0.234301  
      60A      0.236301    61A      0.244645    62A      0.254133  
      63A      0.259438    64A      0.261577    65A      0.270288  
      66A      0.278321    67A      0.283124    68A      0.296596  
      69A      0.305395    70A      0.306187    71A      0.314664  
      72A      0.320123    73A      0.326096    74A      0.330341  
      75A      0.347473    76A      0.359154    77A      0.368378  
      78A      0.369750    79A      0.376844    80A      0.383972  
      81A      0.394560    82A      0.408615    83A      0.410733  
      84A      0.416455    85A      0.428931    86A      0.436472  
      87A      0.443363    88A      0.450431    89A      0.457199  
      90A      0.461775    91A      0.469519    92A      0.479009  
      93A      0.483400    94A      0.512103    95A      0.523974  
      96A      0.530303    97A      0.548237    98A      0.562754  
      99A      0.567439   100A      0.572374   101A      0.599125  
     102A      0.620987   103A      0.624334   104A      0.640364  
     105A      0.661322   106A      0.666660   107A      0.684941  
     108A      0.695424   109A      0.699970   110A      0.713178  
     111A      0.720446   112A      0.735525   113A      0.738452  
     114A      0.757474   115A      0.762597   116A      0.770631  
     117A      0.773756   118A      0.799978   119A      0.806603  
     120A      0.811626   121A      0.819482   122A      0.839347  
     123A      0.848152   124A      0.857517   125A      0.880847  
     126A      0.884227   127A      0.900655   128A      0.914743  
     129A      0.930399   130A      0.951429   131A      0.977158  
     132A      0.989867   133A      1.004368   134A      1.009171  
     135A      1.023240   136A      1.033943   137A      1.074802  
     138A      1.093639   139A      1.099962   140A      1.106562  
     141A      1.121735   142A      1.150812   143A      1.155121  
     144A      1.183946   145A      1.189372   146A      1.205092  
     147A      1.216980   148A      1.233556   149A      1.262482  
     150A      1.278431   151A      1.298386   152A      1.320137  
     153A      1.324173   154A      1.341294   155A      1.349714  
     156A      1.368887   157A      1.382924   158A      1.425298  
     159A      1.438465   160A      1.455751   161A      1.469312  
     162A      1.494382   163A      1.497446   164A      1.527062  
     165A      1.533097   166A      1.567965   167A      1.583298  
     168A      1.615508   169A      1.618981   170A      1.629748  
     171A      1.655885   172A      1.680415   173A      1.716759  
     174A      1.749233   175A      1.758238   176A      1.800634  
     177A      1.853890   178A      1.881617   179A      1.906245  
     180A      1.920773   181A      1.949183   182A      1.967929  
     183A      1.975620   184A      1.996444   185A      2.005111  
     186A      2.024424   187A      2.027722   188A      2.048356  
     189A      2.088760   190A      2.102383   191A      2.145423  
     192A      2.153659   193A      2.175249   194A      2.222607  
     195A      2.237054   196A      2.281622   197A      2.299745  
     198A      2.308797   199A      2.317924   200A      2.358653  
     201A      2.368173   202A      2.391580   203A      2.425298  
     204A      2.454134   205A      2.468398   206A      2.485504  
     207A      2.520242   208A      2.615474   209A      2.721053  
     210A      2.727964   211A      2.755681   212A      2.822160  
     213A      2.823380   214A      2.843024   215A      2.889114  
     216A      2.919650   217A      2.960915   218A      2.975168  
     219A      3.004805   220A      3.020414   221A      3.056025  
     222A      3.058629   223A      3.079686   224A      3.086330  
     225A      3.103445   226A      3.137128   227A      3.184901  
     228A      3.208350   229A      3.226071   230A      3.260207  
     231A      3.272943   232A      3.290369   233A      3.296839  
     234A      3.305367   235A      3.309311   236A      3.349907  
     237A      3.355667   238A      3.376488   239A      3.381886  
     240A      3.408683   241A      3.435204   242A      3.453362  
     243A      3.474277   244A      3.503895   245A      3.536781  
     246A      3.568481   247A      3.571150   248A      3.591539  
     249A      3.617627   250A      3.628494   251A      3.650951  
     252A      3.682805   253A      3.693851   254A      3.698683  
     255A      3.732663   256A      3.771672   257A      3.808098  
     258A      3.823015   259A      3.849505   260A      3.878073  
     261A      3.915191   262A      3.942885   263A      3.958044  
     264A      3.982004   265A      4.008122   266A      4.052436  
     267A      4.057596   268A      4.073674   269A      4.124936  
     270A      4.133702   271A      4.162518   272A      4.185622  
     273A      4.204700   274A      4.219646   275A      4.234823  
     276A      4.239020   277A      4.252136   278A      4.272838  
     279A      4.283720   280A      4.313998   281A      4.330485  
     282A      4.368052   283A      4.375986   284A      4.388773  
     285A      4.418514   286A      4.451017   287A      4.457560  
     288A      4.493710   289A      4.519059   290A      4.523089  
     291A      4.565582   292A      4.582171   293A      4.595154  
     294A      4.621428   295A      4.643189   296A      4.672096  
     297A      4.742394   298A      4.795638   299A      4.838640  
     300A      4.901338   301A      4.939796   302A      4.949293  
     303A      4.957256   304A      4.976412   305A      4.992895  
     306A      5.014959   307A      5.033410   308A      5.065139  
     309A      5.082942   310A      5.127925   311A      5.164236  
     312A      5.200829   313A      5.229655   314A      5.257968  
     315A      5.280289   316A      5.311902   317A      5.351643  
     318A      5.403609   319A      5.418484   320A      5.450600  
     321A      5.508879   322A      5.518495   323A      5.547460  
     324A      5.572392   325A      5.593638   326A      5.604220  
     327A      5.638429   328A      5.667157   329A      5.733468  
     330A      5.753397   331A      5.796880   332A      5.821459  
     333A      5.852872   334A      5.893784   335A      5.903954  
     336A      5.913922   337A      5.953950   338A      6.017723  
     339A      6.024682   340A      6.053173   341A      6.095164  
     342A      6.142232   343A      6.176492   344A      6.223252  
     345A      6.339171   346A      6.452586   347A      6.609752  
     348A      6.748669   349A      6.820505   350A      6.987659  
     351A      7.058652   352A      7.140423   353A      7.170878  
     354A      7.325256   355A     10.086166   356A     10.096694  
     357A     10.131383   358A     10.171678   359A     10.175324  
     360A     10.200516   361A     10.261291   362A     10.366477  
     363A     10.483519   364A     10.840730   365A     12.626255  
     366A     12.635804   367A     12.780597   368A     12.829763  
     369A     12.959446   370A     17.384808   371A     24.435924  
     372A     24.804768   373A     34.030015   374A     34.130868  
     375A     34.534586   376A     84.217267   377A     84.348125  
     378A     84.664633   379A     88.681729   380A    289.298090  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66198248740841

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.5153643007714663
    Two-Electron Energy =                 266.4103499290357036
    Total Energy =                       -243.6619824874084088



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:     0.0132      Y:     0.5607      Z:    -0.0190

  Dipole Moment: [e a0]
     X:     0.0132      Y:     0.5607      Z:    -0.0190     Total:     0.5612

  Dipole Moment: [D]
     X:     0.0336      Y:     1.4252      Z:    -0.0482     Total:     1.4264


*** tstop() called on g1 at Wed Mar 13 12:40:28 2019
Module time:
	user time   =     103.23 seconds =       1.72 minutes
	system time =       0.78 seconds =       0.01 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =     641.81 seconds =      10.70 minutes
	system time =       5.95 seconds =       0.10 minutes
	total time  =        213 seconds =       3.55 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:40:28 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6619824874084088 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2395774954524020 [Eh]
	 Opposite-Spin Energy      =      -0.8078658481738659 [Eh]
	 Correlation Energy        =      -1.0474433436262678 [Eh]
	 Total Energy              =    -244.7094258310346788 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0798591651508007 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9694390178086389 [Eh]
	 SCS Correlation Energy    =      -1.0492981829594397 [Eh]
	 SCS Total Energy          =    -244.7112806703678416 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:40:32 2019
Module time:
	user time   =      10.75 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     652.56 seconds =      10.88 minutes
	system time =       6.30 seconds =       0.11 minutes
	total time  =        217 seconds =       3.62 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70942583103468)

   ==> 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 12:40:32 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10394  B =      0.02292  C =      0.02094 [cm^-1]
  Rotational constants: A =   3116.14792  B =    687.14173  C =    627.67095 [MHz]
  Nuclear repulsion =  393.088875244530300

  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        136     136       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 2.3617674888E-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:  -288.56991518287543   -2.88570e+02   2.37662e-01 
   @DF-RHF iter   1:  -439.54501226591873   -1.50975e+02   1.96989e-01 
   @DF-RHF iter   2:  -453.27462936530458   -1.37296e+01   1.62994e-01 DIIS
   @DF-RHF iter   3:  -506.05944585765354   -5.27848e+01   9.79941e-02 DIIS
   @DF-RHF iter   4:  -494.73936173200025    1.13201e+01   8.81504e-02 DIIS
   @DF-RHF iter   5:  -530.47162805816049   -3.57323e+01   4.56571e-02 DIIS
   @DF-RHF iter   6:  -537.47477493303950   -7.00315e+00   2.69238e-02 DIIS
   @DF-RHF iter   7:  -539.80818966347738   -2.33341e+00   7.36832e-03 DIIS
   @DF-RHF iter   8:  -539.94822012203633   -1.40030e-01   2.55186e-03 SOSCF, nmicro = 13
   @DF-RHF iter   9:  -539.97059799882527   -2.23779e-02   8.83697e-05 SOSCF, nmicro = 12
   @DF-RHF iter  10:  -539.97071676910605   -1.18770e-04   3.17825e-06 SOSCF, nmicro = 12
   @DF-RHF iter  11:  -539.97071679840758   -2.93015e-08   1.72110e-10 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -539.97071679840735    2.27374e-13   1.35777e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.632185     2A    -15.631779     3A    -15.617315  
       4A    -11.433992     5A    -11.282303     6A     -7.581153  
       7A     -5.432939     8A     -5.428857     9A     -5.428080  
      10A     -2.129634    11A     -2.126928    12A     -2.126069  
      13A     -2.122583    14A     -2.122510    15A     -1.374951  
      16A     -1.246734    17A     -1.217242    18A     -0.984596  
      19A     -0.885187    20A     -0.826220    21A     -0.814949  
      22A     -0.784957    23A     -0.711369    24A     -0.705226  
      25A     -0.648521    26A     -0.621095    27A     -0.596839  
      28A     -0.571369    29A     -0.475669    30A     -0.464488  
      31A     -0.264303    32A     -0.248677    33A     -0.154926  

    Virtual:                                                              

      34A      0.127070    35A      0.153943    36A      0.167637  
      37A      0.176463    38A      0.195667    39A      0.219548  
      40A      0.250226    41A      0.260962    42A      0.284873  
      43A      0.340661    44A      0.402728    45A      0.462422  
      46A      0.467585    47A      0.519348    48A      0.557277  
      49A      0.599761    50A      0.616175    51A      0.633697  
      52A      0.654019    53A      0.660772    54A      0.674552  
      55A      0.694823    56A      0.720047    57A      0.734550  
      58A      0.762336    59A      0.778208    60A      0.790990  
      61A      0.816286    62A      0.859123    63A      0.877639  
      64A      0.893739    65A      0.905991    66A      0.925635  
      67A      0.940891    68A      0.949709    69A      0.998461  
      70A      1.019722    71A      1.041517    72A      1.051345  
      73A      1.069485    74A      1.080915    75A      1.139753  
      76A      1.208633    77A      1.228894    78A      1.287865  
      79A      1.379980    80A      1.442268    81A      1.452464  
      82A      1.480682    83A      1.540905    84A      1.546015  
      85A      1.567890    86A      1.638192    87A      1.663163  
      88A      1.718365    89A      1.740302    90A      1.801440  
      91A      1.878329    92A      1.935086    93A      1.942642  
      94A      2.022039    95A      2.059660    96A      2.080588  
      97A      2.093718    98A      2.102359    99A      2.132195  
     100A      2.149935   101A      2.183988   102A      2.196161  
     103A      2.259359   104A      2.281468   105A      2.301161  
     106A      2.347572   107A      2.431514   108A      2.498045  
     109A      2.577147   110A      2.592122   111A      2.603396  
     112A      2.665948   113A      2.720290   114A      2.770601  
     115A      2.794364   116A      2.812207   117A      2.846940  
     118A      2.943118   119A      2.964350   120A      3.094613  
     121A      3.130413   122A      3.237132   123A      3.282167  
     124A      3.310502   125A      3.338446   126A      3.357632  
     127A      3.418157   128A      3.502153   129A      3.543550  
     130A      3.587352   131A      3.974230   132A      4.044130  
     133A     19.452528   134A     19.512357   135A     19.918552  
     136A     56.830582  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -539.97071679840735

   => Energetics <=

    Nuclear Repulsion Energy =            393.0888752445302998
    One-Electron Energy =               -1630.7318923667144190
    Two-Electron Energy =                 697.6723003237767671
    Total Energy =                       -539.9707167984073521


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10394  B =      0.02292  C =      0.02094 [cm^-1]
  Rotational constants: A =   3116.14792  B =    687.14173  C =    627.67095 [MHz]
  Nuclear repulsion =  393.088875244530357

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.1557334094E-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:  -540.10991967641007   -5.40110e+02   1.01565e-02 
   @DF-RHF iter   1:  -540.27063308961465   -1.60713e-01   3.61552e-04 
   @DF-RHF iter   2:  -540.27314570419276   -2.51261e-03   1.24664e-04 DIIS
   @DF-RHF iter   3:  -540.27352808909006   -3.82385e-04   6.67133e-05 DIIS
   @DF-RHF iter   4:  -540.27365616970849   -1.28081e-04   2.06263e-05 SOSCF, nmicro = 13
   @DF-RHF iter   5:  -540.27370581527009   -4.96456e-05   3.72847e-07 SOSCF, nmicro = 13
   @DF-RHF iter   6:  -540.27370581909634   -3.82624e-09   2.64080e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.634821     2A    -15.634543     3A    -15.627419  
       4A    -11.439016     5A    -11.280806     6A     -7.606788  
       7A     -5.458164     8A     -5.454148     9A     -5.453404  
      10A     -2.155250    11A     -2.152162    12A     -2.151377  
      13A     -2.147693    14A     -2.147607    15A     -1.393372  
      16A     -1.265412    17A     -1.235878    18A     -0.998136  
      19A     -0.896444    20A     -0.833751    21A     -0.826073  
      22A     -0.789605    23A     -0.715260    24A     -0.708981  
      25A     -0.652297    26A     -0.630551    27A     -0.603228  
      28A     -0.576304    29A     -0.482483    30A     -0.469654  
      31A     -0.283278    32A     -0.267026    33A     -0.168375  

    Virtual:                                                              

      34A      0.040410    35A      0.056949    36A      0.059598  
      37A      0.081670    38A      0.089347    39A      0.094281  
      40A      0.100022    41A      0.108178    42A      0.115308  
      43A      0.134806    44A      0.156086    45A      0.163681  
      46A      0.167508    47A      0.182881    48A      0.190529  
      49A      0.193208    50A      0.206007    51A      0.214385  
      52A      0.225239    53A      0.243237    54A      0.252967  
      55A      0.255659    56A      0.260788    57A      0.269924  
      58A      0.274786    59A      0.281071    60A      0.284357  
      61A      0.291611    62A      0.294956    63A      0.303678  
      64A      0.314998    65A      0.318993    66A      0.320749  
      67A      0.328376    68A      0.336752    69A      0.339536  
      70A      0.350568    71A      0.359861    72A      0.374682  
      73A      0.380517    74A      0.386666    75A      0.391770  
      76A      0.398221    77A      0.410309    78A      0.416052  
      79A      0.427872    80A      0.430410    81A      0.433547  
      82A      0.439667    83A      0.448176    84A      0.456095  
      85A      0.468548    86A      0.483131    87A      0.487300  
      88A      0.494761    89A      0.501041    90A      0.505263  
      91A      0.517472    92A      0.524429    93A      0.534956  
      94A      0.538975    95A      0.548772    96A      0.551777  
      97A      0.564417    98A      0.566264    99A      0.569100  
     100A      0.580323   101A      0.585915   102A      0.592820  
     103A      0.606276   104A      0.612362   105A      0.624612  
     106A      0.643699   107A      0.650320   108A      0.674479  
     109A      0.679515   110A      0.683437   111A      0.702474  
     112A      0.726996   113A      0.730174   114A      0.750277  
     115A      0.759138   116A      0.777198   117A      0.779954  
     118A      0.800763   119A      0.807307   120A      0.808749  
     121A      0.830518   122A      0.835937   123A      0.850278  
     124A      0.867884   125A      0.874498   126A      0.891550  
     127A      0.903571   128A      0.930094   129A      0.931368  
     130A      0.941041   131A      0.947667   132A      0.969480  
     133A      0.982220   134A      0.986810   135A      1.010829  
     136A      1.019255   137A      1.043210   138A      1.050764  
     139A      1.068588   140A      1.085027   141A      1.099598  
     142A      1.104389   143A      1.118536   144A      1.129078  
     145A      1.151604   146A      1.157004   147A      1.178778  
     148A      1.188045   149A      1.214355   150A      1.226604  
     151A      1.239061   152A      1.249665   153A      1.268160  
     154A      1.281328   155A      1.291290   156A      1.294240  
     157A      1.318822   158A      1.337501   159A      1.342763  
     160A      1.351334   161A      1.365001   162A      1.397717  
     163A      1.407130   164A      1.438987   165A      1.448785  
     166A      1.462593   167A      1.470068   168A      1.483426  
     169A      1.508729   170A      1.527511   171A      1.540347  
     172A      1.544809   173A      1.571326   174A      1.586927  
     175A      1.607671   176A      1.612013   177A      1.622127  
     178A      1.662436   179A      1.670669   180A      1.685876  
     181A      1.709577   182A      1.712823   183A      1.744588  
     184A      1.748521   185A      1.771957   186A      1.806574  
     187A      1.825115   188A      1.851175   189A      1.875326  
     190A      1.889260   191A      1.895815   192A      1.916236  
     193A      1.952071   194A      1.981751   195A      1.997237  
     196A      2.007128   197A      2.055924   198A      2.067286  
     199A      2.093772   200A      2.106743   201A      2.125021  
     202A      2.135281   203A      2.149698   204A      2.164565  
     205A      2.169591   206A      2.188522   207A      2.219440  
     208A      2.251120   209A      2.277554   210A      2.334321  
     211A      2.438693   212A      2.445495   213A      2.536578  
     214A      2.554520   215A      2.588148   216A      2.604107  
     217A      2.712652   218A      2.827774   219A      2.843350  
     220A      2.866119   221A      2.912904   222A      2.954598  
     223A      2.976250   224A      2.990296   225A      3.040913  
     226A      3.073646   227A      3.109005   228A      3.143026  
     229A      3.152739   230A      3.180228   231A      3.190115  
     232A      3.204293   233A      3.215912   234A      3.235705  
     235A      3.264746   236A      3.317033   237A      3.344881  
     238A      3.351478   239A      3.387649   240A      3.388076  
     241A      3.405634   242A      3.419330   243A      3.443153  
     244A      3.447049   245A      3.459322   246A      3.469474  
     247A      3.493790   248A      3.498122   249A      3.530174  
     250A      3.542719   251A      3.572462   252A      3.588135  
     253A      3.592793   254A      3.655250   255A      3.666976  
     256A      3.673442   257A      3.692278   258A      3.704578  
     259A      3.717189   260A      3.738798   261A      3.757017  
     262A      3.763824   263A      3.764564   264A      3.804808  
     265A      3.825107   266A      3.835725   267A      3.846115  
     268A      3.861126   269A      3.890500   270A      3.895680  
     271A      3.960231   272A      3.964361   273A      3.995798  
     274A      4.022435   275A      4.046337   276A      4.069607  
     277A      4.092558   278A      4.114403   279A      4.118711  
     280A      4.163407   281A      4.201057   282A      4.207487  
     283A      4.216408   284A      4.236917   285A      4.274817  
     286A      4.295104   287A      4.312779   288A      4.336698  
     289A      4.354908   290A      4.368620   291A      4.386333  
     292A      4.392007   293A      4.403301   294A      4.422987  
     295A      4.435732   296A      4.470781   297A      4.491635  
     298A      4.517909   299A      4.530937   300A      4.543058  
     301A      4.597163   302A      4.602351   303A      4.627303  
     304A      4.647411   305A      4.670648   306A      4.684062  
     307A      4.719265   308A      4.732904   309A      4.761260  
     310A      4.781034   311A      4.820743   312A      4.868225  
     313A      4.902386   314A      4.979150   315A      5.049792  
     316A      5.087768   317A      5.096958   318A      5.102348  
     319A      5.126783   320A      5.145405   321A      5.159733  
     322A      5.180184   323A      5.209129   324A      5.232994  
     325A      5.274657   326A      5.317376   327A      5.347306  
     328A      5.367016   329A      5.403611   330A      5.414721  
     331A      5.449100   332A      5.459746   333A      5.502842  
     334A      5.553726   335A      5.569824   336A      5.603080  
     337A      5.658139   338A      5.672619   339A      5.695045  
     340A      5.725615   341A      5.752951   342A      5.758477  
     343A      5.782973   344A      5.818479   345A      5.885361  
     346A      5.903981   347A      5.946753   348A      5.969250  
     349A      6.003202   350A      6.043746   351A      6.054498  
     352A      6.067819   353A      6.103170   354A      6.165641  
     355A      6.172995   356A      6.204615   357A      6.243614  
     358A      6.290058   359A      6.325117   360A      6.367736  
     361A      6.489758   362A      6.601843   363A      6.757719  
     364A      6.897877   365A      6.968896   366A      7.135829  
     367A      7.206948   368A      7.289490   369A      7.320331  
     370A      7.475555   371A     24.590893   372A     24.961549  
     373A     34.182470   374A     34.285499   375A     34.688849  
     376A     35.568451   377A     35.679229   378A     35.959951  
     379A     44.116547   380A    118.943981  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.27370581909634

   => Energetics <=

    Nuclear Repulsion Energy =            393.0888752445303567
    One-Electron Energy =               -1630.4465546907154021
    Two-Electron Energy =                 697.0839736270887670
    Total Energy =                       -540.2737058190963353



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:    33.1044      Y:   -29.4682      Z:   -99.2106

  Electronic Dipole Moment: [e a0]
     X:   -34.3394      Y:    30.8809      Z:   102.7503

  Dipole Moment: [e a0]
     X:    -1.2350      Y:     1.4127      Z:     3.5397     Total:     4.0063

  Dipole Moment: [D]
     X:    -3.1391      Y:     3.5907      Z:     8.9971     Total:    10.1831


*** tstop() called on g1 at Wed Mar 13 12:41:15 2019
Module time:
	user time   =     140.39 seconds =       2.34 minutes
	system time =       1.37 seconds =       0.02 minutes
	total time  =         43 seconds =       0.72 minutes
Total time:
	user time   =     792.96 seconds =      13.22 minutes
	system time =       7.67 seconds =       0.13 minutes
	total time  =        260 seconds =       4.33 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:41:15 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.2737058190963353 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4862433207810284 [Eh]
	 Opposite-Spin Energy      =      -1.2327028094248313 [Eh]
	 Correlation Energy        =      -1.7189461302058597 [Eh]
	 Total Energy              =    -541.9926519493021715 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1620811069270094 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4792433713097977 [Eh]
	 SCS Correlation Energy    =      -1.6413244782368070 [Eh]
	 SCS Total Energy          =    -541.9150302973331463 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:41:19 2019
Module time:
	user time   =      13.89 seconds =       0.23 minutes
	system time =       0.48 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     806.85 seconds =      13.45 minutes
	system time =       8.15 seconds =       0.14 minutes
	total time  =        264 seconds =       4.40 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -541.99265194930217)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.060035014586        0.000000000000        0.000000000000
        2     -541.992651949302       42.283513604718       42.283513604718

   => 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    42.283514
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 12:41:20 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10308  B =      0.02136  C =      0.01962 [cm^-1]
  Rotational constants: A =   3090.23868  B =    640.38610  C =    588.16635 [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        136     136       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 2.4047513943E-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:   -30.97063058829690   -3.09706e+01   2.31873e-01 
   @DF-RHF iter   1:  -182.73444464601747   -1.51764e+02   2.14154e-01 
   @DF-RHF iter   2:  -289.79184198255763   -1.07057e+02   1.21168e-01 DIIS
   @DF-RHF iter   3:  -295.22029019678462   -5.42845e+00   2.55176e-02 DIIS
   @DF-RHF iter   4:  -296.67967968297990   -1.45939e+00   6.01430e-03 DIIS
   @DF-RHF iter   5:  -296.72700245858266   -4.73228e-02   1.04904e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72969117492579   -2.68872e-03   1.79790e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72969422965457   -3.05473e-06   3.55405e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72969422966844   -1.38698e-11   3.33681e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.445147     2A     -5.293765     3A     -5.293424  
       4A     -5.293287     5A     -1.987292     6A     -1.987215  
       7A     -1.987086     8A     -1.986770     9A     -1.986759  
      10A     -0.590218    11A     -0.110794    12A     -0.110476  
      13A     -0.110445  

    Virtual:                                                              

      14A      0.250216    15A      0.282090    16A      0.308600  
      17A      0.362232    18A      0.376891    19A      0.409474  
      20A      0.444924    21A      0.468499    22A      0.478181  
      23A      0.539132    24A      0.584398    25A      0.624387  
      26A      0.655175    27A      0.671458    28A      0.673185  
      29A      0.724576    30A      0.740138    31A      0.751250  
      32A      0.769901    33A      0.790322    34A      0.815243  
      35A      0.855262    36A      0.872788    37A      0.877937  
      38A      0.921500    39A      0.930771    40A      0.973324  
      41A      0.990606    42A      1.020949    43A      1.079067  
      44A      1.101253    45A      1.110364    46A      1.167327  
      47A      1.242738    48A      1.277838    49A      1.301941  
      50A      1.322405    51A      1.456444    52A      1.526459  
      53A      1.739450    54A      1.769631    55A      1.830639  
      56A      1.855461    57A      1.909513    58A      1.933292  
      59A      2.010865    60A      2.055956    61A      2.142196  
      62A      2.185892    63A      2.191247    64A      2.228081  
      65A      2.249054    66A      2.325233    67A      2.349911  
      68A      2.365416    69A      2.387103    70A      2.413591  
      71A      2.432380    72A      2.451106    73A      2.464850  
      74A      2.487277    75A      2.523739    76A      2.538792  
      77A      2.579609    78A      2.631914    79A      2.686337  
      80A      2.778487    81A      2.799705    82A      2.833089  
      83A      2.894653    84A      2.989469    85A      3.029089  
      86A      3.052930    87A      3.090120    88A      3.123282  
      89A      3.189822    90A      3.223145    91A      3.313772  
      92A      3.362847    93A      3.396893    94A      3.427468  
      95A      3.472570    96A      3.546169    97A      3.613223  
      98A      3.645721    99A      3.685334   100A      3.781638  
     101A      4.072072   102A      4.077512   103A      4.092567  
     104A      4.171121   105A      4.227905   106A      4.244190  
     107A      4.285699   108A      4.414583   109A      4.436994  
     110A      4.490984   111A      4.522873   112A      4.532944  
     113A      4.604054   114A      4.696494   115A      4.797860  
     116A      4.930703   117A      5.063601   118A      5.177521  
     119A      5.226232   120A      5.363550   121A      5.394211  
     122A      5.577624   123A      6.018079   124A      6.329310  
     125A      6.351392   126A      6.454782   127A      6.515787  
     128A     19.561046   129A     19.583040   130A     19.626090  
     131A     19.878560   132A     20.061180   133A     26.880711  
     134A     27.062231   135A     27.109377   136A     56.924416  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72969422966844

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.0940297807935622
    Two-Electron Energy =                 228.3643355511251229
    Total Energy =                       -296.7296942296684392


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10308  B =      0.02136  C =      0.01962 [cm^-1]
  Rotational constants: A =   3090.23868  B =    640.38610  C =    588.16635 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.1742742929E-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:  -296.73413138288845   -2.96734e+02   7.23235e-04 
   @DF-RHF iter   1:  -296.74261815735616   -8.48677e-03   1.02769e-04 
   @DF-RHF iter   2:  -296.74346718771335   -8.49030e-04   3.45742e-05 DIIS
   @DF-RHF iter   3:  -296.74358985359390   -1.22666e-04   1.13939e-05 DIIS
   @DF-RHF iter   4:  -296.74359567681569   -5.82322e-06   3.51612e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74359653448386   -8.57668e-07   3.28554e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74359653448465   -7.95808e-13   3.14902e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464696     2A     -5.312879     3A     -5.312877  
       4A     -5.312875     5A     -2.006772     6A     -2.006772  
       7A     -2.006771     8A     -2.006770     9A     -2.006768  
      10A     -0.607708    11A     -0.126086    12A     -0.126074  
      13A     -0.126057  

    Virtual:                                                              

      14A      0.157552    15A      0.163705    16A      0.171040  
      17A      0.173527    18A      0.197599    19A      0.212836  
      20A      0.223955    21A      0.248417    22A      0.249952  
      23A      0.286463    24A      0.300060    25A      0.303454  
      26A      0.315024    27A      0.321033    28A      0.331602  
      29A      0.338581    30A      0.351140    31A      0.355852  
      32A      0.358828    33A      0.379751    34A      0.389044  
      35A      0.397353    36A      0.398596    37A      0.403058  
      38A      0.407152    39A      0.416157    40A      0.422382  
      41A      0.432195    42A      0.437388    43A      0.449452  
      44A      0.457330    45A      0.459656    46A      0.469788  
      47A      0.476571    48A      0.497566    49A      0.503632  
      50A      0.509966    51A      0.519807    52A      0.526788  
      53A      0.533322    54A      0.543401    55A      0.545609  
      56A      0.558180    57A      0.565307    58A      0.581870  
      59A      0.588324    60A      0.601891    61A      0.607194  
      62A      0.614261    63A      0.621540    64A      0.629854  
      65A      0.633505    66A      0.642094    67A      0.647513  
      68A      0.655366    69A      0.677103    70A      0.686105  
      71A      0.693870    72A      0.714084    73A      0.722450  
      74A      0.734492    75A      0.742216    76A      0.750270  
      77A      0.755211    78A      0.760231    79A      0.774434  
      80A      0.783632    81A      0.792485    82A      0.805538  
      83A      0.820771    84A      0.828717    85A      0.834579  
      86A      0.844768    87A      0.852143    88A      0.861332  
      89A      0.875334    90A      0.881635    91A      0.891189  
      92A      0.902866    93A      0.918478    94A      0.927437  
      95A      0.939876    96A      0.948314    97A      0.952073  
      98A      0.964880    99A      0.985923   100A      0.988159  
     101A      1.011208   102A      1.014694   103A      1.030939  
     104A      1.043732   105A      1.067993   106A      1.075352  
     107A      1.095651   108A      1.125972   109A      1.128023  
     110A      1.144230   111A      1.148308   112A      1.200221  
     113A      1.232633   114A      1.262867   115A      1.310345  
     116A      1.343227   117A      1.359198   118A      1.383980  
     119A      1.393485   120A      1.410941   121A      1.423527  
     122A      1.446853   123A      1.448401   124A      1.459176  
     125A      1.477338   126A      1.488266   127A      1.505266  
     128A      1.521872   129A      1.525587   130A      1.535422  
     131A      1.552133   132A      1.571293   133A      1.581576  
     134A      1.588976   135A      1.606677   136A      1.613344  
     137A      1.619273   138A      1.647776   139A      1.658507  
     140A      1.670449   141A      1.685616   142A      1.698152  
     143A      1.703240   144A      1.707106   145A      1.731338  
     146A      1.746291   147A      1.750500   148A      1.763120  
     149A      1.776043   150A      1.779647   151A      1.801153  
     152A      1.809561   153A      1.818744   154A      1.830221  
     155A      1.858684   156A      1.874736   157A      1.898312  
     158A      1.912465   159A      1.919764   160A      1.930669  
     161A      1.959666   162A      1.965914   163A      1.983168  
     164A      1.990772   165A      2.000113   166A      2.013460  
     167A      2.025483   168A      2.045414   169A      2.075951  
     170A      2.107395   171A      2.120246   172A      2.128259  
     173A      2.145520   174A      2.173084   175A      2.200438  
     176A      2.211426   177A      2.231827   178A      2.251237  
     179A      2.269477   180A      2.282078   181A      2.324388  
     182A      2.332638   183A      2.374651   184A      2.414674  
     185A      2.434374   186A      2.469498   187A      2.495794  
     188A      2.512063   189A      2.568327   190A      2.595540  
     191A      2.610590   192A      2.643623   193A      2.664668  
     194A      2.701454   195A      2.748460   196A      2.802432  
     197A      2.846191   198A      2.870305   199A      2.909225  
     200A      2.976301   201A      3.032368   202A      3.085781  
     203A      3.228402   204A      3.258710   205A      3.292916  
     206A      3.414743   207A      3.420080   208A      3.606693  
     209A      3.681155   210A      3.785000   211A      3.801027  
     212A      3.815414   213A      3.830806   214A      3.842328  
     215A      3.887148   216A      3.899153   217A      3.918240  
     218A      3.951316   219A      3.969124   220A      4.020068  
     221A      4.025172   222A      4.040268   223A      4.055730  
     224A      4.084172   225A      4.107392   226A      4.140226  
     227A      4.152239   228A      4.156962   229A      4.187007  
     230A      4.234124   231A      4.235902   232A      4.240860  
     233A      4.302480   234A      4.329867   235A      4.346466  
     236A      4.384688   237A      4.416488   238A      4.436066  
     239A      4.457870   240A      4.489281   241A      4.517378  
     242A      4.547587   243A      4.559687   244A      4.583934  
     245A      4.595841   246A      4.621934   247A      4.633508  
     248A      4.674669   249A      4.709512   250A      4.740432  
     251A      4.754015   252A      4.768629   253A      4.795457  
     254A      4.826174   255A      4.838469   256A      4.846904  
     257A      4.856105   258A      4.867102   259A      4.877353  
     260A      4.905726   261A      4.915526   262A      4.925490  
     263A      4.940348   264A      4.951659   265A      4.963869  
     266A      4.969046   267A      4.989269   268A      5.008739  
     269A      5.031617   270A      5.033878   271A      5.043431  
     272A      5.051749   273A      5.070292   274A      5.076174  
     275A      5.078088   276A      5.101259   277A      5.114935  
     278A      5.132184   279A      5.153204   280A      5.179417  
     281A      5.199007   282A      5.221694   283A      5.240556  
     284A      5.265638   285A      5.284024   286A      5.319475  
     287A      5.354204   288A      5.381834   289A      5.408486  
     290A      5.438262   291A      5.478591   292A      5.508829  
     293A      5.533511   294A      5.568002   295A      5.580810  
     296A      5.612153   297A      5.637550   298A      5.671148  
     299A      5.677563   300A      5.740498   301A      5.788457  
     302A      5.813944   303A      5.923821   304A      5.963196  
     305A      5.987130   306A      6.042128   307A      6.056580  
     308A      6.150474   309A      6.161377   310A      6.228564  
     311A      6.331222   312A      6.358946   313A      6.372685  
     314A      6.460727   315A      6.497657   316A      6.524811  
     317A      6.569420   318A      6.595048   319A      6.614315  
     320A      6.663674   321A      6.678144   322A      6.734903  
     323A      6.834881   324A      6.889417   325A      6.908519  
     326A      6.937127   327A      6.947924   328A      7.100759  
     329A      7.125971   330A      7.243232   331A      7.268989  
     332A      7.279512   333A      7.385623   334A      7.418221  
     335A      7.444642   336A      7.507685   337A      7.532936  
     338A      7.568691   339A      7.597937   340A      7.637220  
     341A      7.696125   342A      7.717618   343A      7.741870  
     344A      7.802750   345A      7.953499   346A      7.971278  
     347A      8.053890   348A      8.097005   349A      8.180214  
     350A      8.188031   351A      8.243145   352A      8.305371  
     353A      8.477856   354A      8.496673   355A      8.790597  
     356A      8.838955   357A      8.934079   358A      8.980014  
     359A      9.080053   360A      9.535973   361A      9.576673  
     362A      9.642881   363A      9.758949   364A      9.927944  
     365A     10.015070   366A     11.654145   367A     11.810920  
     368A     15.062929   369A     15.138070   370A     15.471393  
     371A     35.681253   372A     35.782292   373A     36.057410  
     374A     44.221184   375A     67.525446   376A     67.769953  
     377A     94.813323   378A     94.946712   379A     95.361833  
     380A    119.072563  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74359653448465

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6409813488296550
    Two-Electron Energy =                 227.8973848143450311
    Total Energy =                       -296.7435965344845954



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:    33.1044      Y:   -29.4682      Z:  -103.9349

  Electronic Dipole Moment: [e a0]
     X:   -34.4285      Y:    30.6473      Z:   108.0908

  Dipole Moment: [e a0]
     X:    -1.3241      Y:     1.1791      Z:     4.1559     Total:     4.5183

  Dipole Moment: [D]
     X:    -3.3656      Y:     2.9970      Z:    10.5633     Total:    11.4844


*** tstop() called on g1 at Wed Mar 13 12:41:50 2019
Module time:
	user time   =      95.67 seconds =       1.59 minutes
	system time =       0.50 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =     902.95 seconds =      15.05 minutes
	system time =       8.66 seconds =       0.14 minutes
	total time  =        295 seconds =       4.92 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:41:50 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435965344846522 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2148711518001593 [Eh]
	 Opposite-Spin Energy      =      -0.3905474779055029 [Eh]
	 Correlation Energy        =      -0.6054186297056622 [Eh]
	 Total Energy              =    -297.3490151641902912 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0716237172667197 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4686569734866035 [Eh]
	 SCS Correlation Energy    =      -0.5402806907533233 [Eh]
	 SCS Total Energy          =    -297.2838772252379727 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:41:54 2019
Module time:
	user time   =       9.69 seconds =       0.16 minutes
	system time =       0.30 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =     912.64 seconds =      15.21 minutes
	system time =       8.97 seconds =       0.15 minutes
	total time  =        299 seconds =       4.98 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34901516419029)

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


*** tstart() called on g1
*** at Wed Mar 13 12:41:54 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10308  B =      0.02136  C =      0.01962 [cm^-1]
  Rotational constants: A =   3090.23868  B =    640.38610  C =    588.16635 [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        136     136       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 2.4047513943E-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:  -241.07847464185733   -2.41078e+02   6.67308e-02 
   @DF-RHF iter   1:  -243.22972924854963   -2.15125e+00   8.13492e-03 
   @DF-RHF iter   2:  -243.36121397635014   -1.31485e-01   3.34870e-03 DIIS
   @DF-RHF iter   3:  -243.38530350687876   -2.40895e-02   7.96425e-04 DIIS
   @DF-RHF iter   4:  -243.38758267126542   -2.27916e-03   1.99925e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38776004560174   -1.77374e-04   6.40639e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38776004742471   -1.82297e-09   3.45674e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794460     2A    -15.792266     3A    -15.791977  
       4A    -11.601213     5A    -11.447495     6A     -1.525444  
       7A     -1.389645     8A     -1.375989     9A     -1.135868  
      10A     -1.037920    11A     -0.980007    12A     -0.940779  
      13A     -0.865192    14A     -0.861881    15A     -0.827872  
      16A     -0.800960    17A     -0.746768    18A     -0.727647  
      19A     -0.624048    20A     -0.594042  

    Virtual:                                                              

      21A     -0.017795    22A      0.003974    23A      0.021018  
      24A      0.023695    25A      0.050446    26A      0.057682  
      27A      0.083239    28A      0.114241    29A      0.118921  
      30A      0.127837    31A      0.142338    32A      0.166084  
      33A      0.192230    34A      0.230291    35A      0.290948  
      36A      0.323862    37A      0.328930    38A      0.382908  
      39A      0.487930    40A      0.515735    41A      0.526540  
      42A      0.563095    43A      0.571692    44A      0.588876  
      45A      0.659649    46A      0.694424    47A      0.717504  
      48A      0.721262    49A      0.726026    50A      0.736082  
      51A      0.775352    52A      0.779095    53A      0.794465  
      54A      0.817306    55A      0.840162    56A      0.871862  
      57A      0.891946    58A      0.902431    59A      0.916970  
      60A      0.941360    61A      0.979715    62A      0.988419  
      63A      0.998071    64A      1.044498    65A      1.068558  
      66A      1.115318    67A      1.148525    68A      1.169591  
      69A      1.198442    70A      1.246289    71A      1.295648  
      72A      1.303861    73A      1.350140    74A      1.386698  
      75A      1.417239    76A      1.433140    77A      1.508000  
      78A      1.524937    79A      1.580965    80A      1.630959  
      81A      1.652564    82A      1.733915    83A      1.791001  
      84A      1.796068    85A      1.872512    86A      1.910114  
      87A      1.932802    88A      1.941004    89A      1.950853  
      90A      1.981803    91A      1.995234    92A      2.031481  
      93A      2.041113    94A      2.104623    95A      2.127383  
      96A      2.150416    97A      2.191835    98A      2.277178  
      99A      2.343005   100A      2.426630   101A      2.439942  
     102A      2.452317   103A      2.510895   104A      2.565764  
     105A      2.618488   106A      2.638221   107A      2.655018  
     108A      2.688475   109A      2.788386   110A      2.808710  
     111A      2.938550   112A      2.974106   113A      3.080132  
     114A      3.126065   115A      3.158542   116A      3.182044  
     117A      3.200596   118A      3.261113   119A      3.346955  
     120A      3.387348   121A      3.430258   122A      3.816018  
     123A      3.884549   124A      7.740508   125A      7.759722  
     126A      7.894131   127A      9.327163   128A     10.154510  
     129A     10.166514   130A     10.242954   131A     10.362323  
     132A     10.462492   133A     54.147445   134A     54.229565  
     135A     54.816378   136A    128.738640  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38776004742471

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9386417732530390
    Two-Electron Energy =                 266.1078498415009790
    Total Energy =                       -243.3877600474247060


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10308  B =      0.02136  C =      0.01962 [cm^-1]
  Rotational constants: A =   3090.23868  B =    640.38610  C =    588.16635 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.1742742929E-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:  -243.52166071884318   -2.43522e+02   1.00314e-02 
   @DF-RHF iter   1:  -243.66174105628525   -1.40080e-01   3.14748e-04 
   @DF-RHF iter   2:  -243.66260792238495   -8.66866e-04   5.51752e-05 DIIS
   @DF-RHF iter   3:  -243.66266600346324   -5.80811e-05   2.05411e-05 DIIS
   @DF-RHF iter   4:  -243.66267496710296   -8.96364e-06   4.97386e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66267585219322   -8.85090e-07   1.06216e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66267585219387   -6.53699e-13   5.38734e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789215     2A    -15.788152     3A    -15.787038  
       4A    -11.595291     5A    -11.439868     6A     -1.534813  
       7A     -1.399971     8A     -1.386936     9A     -1.142623  
      10A     -1.041678    11A     -0.976598    12A     -0.938099  
      13A     -0.861314    14A     -0.858779    15A     -0.825883  
      16A     -0.797093    17A     -0.745359    18A     -0.726941  
      19A     -0.622120    20A     -0.592407  

    Virtual:                                                              

      21A     -0.082779    22A     -0.066645    23A     -0.058827  
      24A     -0.054521    25A     -0.024842    26A     -0.021736  
      27A     -0.015627    28A     -0.013939    29A     -0.008000  
      30A      0.001896    31A      0.016624    32A      0.035588  
      33A      0.044659    34A      0.050579    35A      0.053345  
      36A      0.060638    37A      0.069410    38A      0.073633  
      39A      0.078192    40A      0.084934    41A      0.092787  
      42A      0.104845    43A      0.114849    44A      0.130338  
      45A      0.139003    46A      0.142436    47A      0.152508  
      48A      0.155509    49A      0.164800    50A      0.168111  
      51A      0.174586    52A      0.179998    53A      0.187608  
      54A      0.195369    55A      0.201386    56A      0.204939  
      57A      0.212167    58A      0.229186    59A      0.233247  
      60A      0.235164    61A      0.242659    62A      0.253373  
      63A      0.259009    64A      0.259606    65A      0.269340  
      66A      0.278426    67A      0.282459    68A      0.296271  
      69A      0.304560    70A      0.305522    71A      0.313313  
      72A      0.319493    73A      0.325599    74A      0.330094  
      75A      0.345055    76A      0.358084    77A      0.367601  
      78A      0.369512    79A      0.373942    80A      0.382597  
      81A      0.393451    82A      0.408084    83A      0.410839  
      84A      0.415946    85A      0.427855    86A      0.436663  
      87A      0.442040    88A      0.448554    89A      0.456614  
      90A      0.461184    91A      0.469236    92A      0.478562  
      93A      0.483442    94A      0.512250    95A      0.525224  
      96A      0.530153    97A      0.547163    98A      0.561985  
      99A      0.566381   100A      0.571136   101A      0.593623  
     102A      0.621770   103A      0.622071   104A      0.638219  
     105A      0.658577   106A      0.665819   107A      0.683076  
     108A      0.692408   109A      0.696559   110A      0.710801  
     111A      0.719295   112A      0.731452   113A      0.738576  
     114A      0.751888   115A      0.759675   116A      0.765797  
     117A      0.772717   118A      0.792710   119A      0.800149  
     120A      0.807373   121A      0.816710   122A      0.834885  
     123A      0.846127   124A      0.859003   125A      0.879173  
     126A      0.884178   127A      0.901920   128A      0.916069  
     129A      0.929933   130A      0.951480   131A      0.976675  
     132A      0.990566   133A      1.002013   134A      1.009047  
     135A      1.021462   136A      1.032000   137A      1.071981  
     138A      1.091010   139A      1.092529   140A      1.107867  
     141A      1.125404   142A      1.147900   143A      1.153421  
     144A      1.182389   145A      1.184916   146A      1.205243  
     147A      1.215195   148A      1.228628   149A      1.257958  
     150A      1.278629   151A      1.292382   152A      1.316012  
     153A      1.322649   154A      1.337378   155A      1.347072  
     156A      1.367263   157A      1.381234   158A      1.420305  
     159A      1.434776   160A      1.455793   161A      1.463576  
     162A      1.489887   163A      1.493452   164A      1.524916  
     165A      1.530895   166A      1.566324   167A      1.581268  
     168A      1.611850   169A      1.618509   170A      1.630236  
     171A      1.656958   172A      1.676085   173A      1.720514  
     174A      1.748134   175A      1.755520   176A      1.813403  
     177A      1.852599   178A      1.886007   179A      1.898241  
     180A      1.920623   181A      1.954561   182A      1.959135  
     183A      1.970204   184A      1.989550   185A      1.995955  
     186A      2.015378   187A      2.023064   188A      2.039319  
     189A      2.075852   190A      2.100265   191A      2.126288  
     192A      2.143136   193A      2.147260   194A      2.217515  
     195A      2.223678   196A      2.271782   197A      2.290632  
     198A      2.294455   199A      2.311935   200A      2.344170  
     201A      2.355588   202A      2.393653   203A      2.409418  
     204A      2.443159   205A      2.464891   206A      2.474194  
     207A      2.498535   208A      2.602296   209A      2.712024  
     210A      2.719367   211A      2.742400   212A      2.801650  
     213A      2.817100   214A      2.840171   215A      2.876208  
     216A      2.908533   217A      2.940854   218A      2.971432  
     219A      3.000344   220A      3.014957   221A      3.049538  
     222A      3.053276   223A      3.075956   224A      3.077421  
     225A      3.098777   226A      3.125768   227A      3.180558  
     228A      3.203476   229A      3.220392   230A      3.256269  
     231A      3.268455   232A      3.279413   233A      3.292367  
     234A      3.303781   235A      3.307105   236A      3.348741  
     237A      3.351210   238A      3.352868   239A      3.372179  
     240A      3.396568   241A      3.423293   242A      3.448540  
     243A      3.463736   244A      3.492910   245A      3.530356  
     246A      3.562343   247A      3.563234   248A      3.577623  
     249A      3.614025   250A      3.622836   251A      3.642629  
     252A      3.679519   253A      3.683661   254A      3.689859  
     255A      3.729417   256A      3.763875   257A      3.780317  
     258A      3.815943   259A      3.843130   260A      3.862646  
     261A      3.912440   262A      3.940620   263A      3.956621  
     264A      3.976821   265A      3.997271   266A      4.049754  
     267A      4.054866   268A      4.070633   269A      4.119989  
     270A      4.125546   271A      4.161753   272A      4.181646  
     273A      4.203307   274A      4.216949   275A      4.229513  
     276A      4.236452   277A      4.250177   278A      4.269824  
     279A      4.279085   280A      4.309282   281A      4.325116  
     282A      4.368199   283A      4.373967   284A      4.389187  
     285A      4.415127   286A      4.447348   287A      4.454951  
     288A      4.490542   289A      4.512886   290A      4.520485  
     291A      4.560839   292A      4.581082   293A      4.595891  
     294A      4.615754   295A      4.635143   296A      4.666004  
     297A      4.728789   298A      4.776815   299A      4.834950  
     300A      4.897047   301A      4.936543   302A      4.948348  
     303A      4.956780   304A      4.975222   305A      4.991764  
     306A      5.009278   307A      5.032865   308A      5.062147  
     309A      5.079969   310A      5.124209   311A      5.147332  
     312A      5.180001   313A      5.222669   314A      5.254939  
     315A      5.278502   316A      5.301043   317A      5.348658  
     318A      5.401975   319A      5.416476   320A      5.439057  
     321A      5.504386   322A      5.513177   323A      5.544112  
     324A      5.569472   325A      5.589158   326A      5.599004  
     327A      5.634057   328A      5.663786   329A      5.720371  
     330A      5.752889   331A      5.794962   332A      5.820107  
     333A      5.846486   334A      5.891677   335A      5.901753  
     336A      5.910012   337A      5.952173   338A      6.009482  
     339A      6.023751   340A      6.049250   341A      6.093751  
     342A      6.138575   343A      6.174469   344A      6.211057  
     345A      6.335371   346A      6.450599   347A      6.607175  
     348A      6.747021   349A      6.819297   350A      6.986180  
     351A      7.057801   352A      7.138944   353A      7.169658  
     354A      7.324612   355A     10.082037   356A     10.090985  
     357A     10.116729   358A     10.156599   359A     10.160420  
     360A     10.182940   361A     10.238703   362A     10.338768  
     363A     10.438539   364A     10.788440   365A     12.613980  
     366A     12.624153   367A     12.761251   368A     12.796333  
     369A     12.880228   370A     17.353529   371A     24.430561  
     372A     24.798021   373A     34.028948   374A     34.119480  
     375A     34.531207   376A     84.190974   377A     84.310090  
     378A     84.618426   379A     88.640478   380A    289.270928  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66267585219387

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.5110591435907281
    Two-Electron Energy =                 266.4053514070694746
    Total Energy =                       -243.6626758521938996



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:     0.0123      Y:     0.5614      Z:    -0.0140

  Dipole Moment: [e a0]
     X:     0.0123      Y:     0.5614      Z:    -0.0140     Total:     0.5617

  Dipole Moment: [D]
     X:     0.0312      Y:     1.4269      Z:    -0.0355     Total:     1.4277


*** tstop() called on g1 at Wed Mar 13 12:42:27 2019
Module time:
	user time   =     106.71 seconds =       1.78 minutes
	system time =       0.77 seconds =       0.01 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    1019.35 seconds =      16.99 minutes
	system time =       9.74 seconds =       0.16 minutes
	total time  =        332 seconds =       5.53 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:42:27 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6626758521938712 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2395423236887974 [Eh]
	 Opposite-Spin Energy      =      -0.8077171703531881 [Eh]
	 Correlation Energy        =      -1.0472594940419855 [Eh]
	 Total Energy              =    -244.7099353462358522 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0798474412295991 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9692606044238257 [Eh]
	 SCS Correlation Energy    =      -1.0491080456534247 [Eh]
	 SCS Total Energy          =    -244.7117838978472832 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:42:31 2019
Module time:
	user time   =      10.92 seconds =       0.18 minutes
	system time =       0.36 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1030.27 seconds =      17.17 minutes
	system time =      10.10 seconds =       0.17 minutes
	total time  =        336 seconds =       5.60 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.70993534623585)

   ==> 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 12:42:31 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10308  B =      0.02136  C =      0.01962 [cm^-1]
  Rotational constants: A =   3090.23868  B =    640.38610  C =    588.16635 [MHz]
  Nuclear repulsion =  387.020061230323108

  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        136     136       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 2.4047513943E-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:  -288.50238615257246   -2.88502e+02   2.31881e-01 
   @DF-RHF iter   1:  -438.53778602253573   -1.50035e+02   1.96236e-01 
   @DF-RHF iter   2:  -453.19911572497756   -1.46613e+01   1.64483e-01 DIIS
   @DF-RHF iter   3:  -515.37911984776269   -6.21800e+01   8.25601e-02 DIIS
   @DF-RHF iter   4:  -487.61521092851922    2.77639e+01   9.30512e-02 DIIS
   @DF-RHF iter   5:  -538.36497606423848   -5.07498e+01   1.84022e-02 DIIS
   @DF-RHF iter   6:  -539.52718866468979   -1.16221e+00   1.36090e-02 DIIS
   @DF-RHF iter   7:  -539.96869015289690   -4.41501e-01   4.18254e-03 DIIS
   @DF-RHF iter   8:  -540.01653370728002   -4.78436e-02   2.10878e-03 SOSCF, nmicro = 12
   @DF-RHF iter   9:  -540.03309924888993   -1.65655e-02   1.07770e-04 SOSCF, nmicro = 12
   @DF-RHF iter  10:  -540.03325396066691   -1.54712e-04   3.97258e-06 SOSCF, nmicro = 11
   @DF-RHF iter  11:  -540.03325402301391   -6.23470e-08   1.05210e-09 SOSCF, nmicro = 11
   @DF-RHF iter  12:  -540.03325402301414   -2.27374e-13   9.89231e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.634440     2A    -15.634142     3A    -15.616341  
       4A    -11.435593     5A    -11.281516     6A     -7.576998  
       7A     -5.427619     8A     -5.425073     9A     -5.424484  
      10A     -2.123376    11A     -2.121726    12A     -2.121111  
      13A     -2.119054    14A     -2.119005    15A     -1.370817  
      16A     -1.240591    17A     -1.218737    18A     -0.981037  
      19A     -0.883421    20A     -0.824289    21A     -0.801245  
      22A     -0.785472    23A     -0.710126    24A     -0.706885  
      25A     -0.644975    26A     -0.627251    27A     -0.594836  
      28A     -0.569684    29A     -0.473187    30A     -0.460236  
      31A     -0.260703    32A     -0.248334    33A     -0.174106  

    Virtual:                                                              

      34A      0.125912    35A      0.156700    36A      0.167077  
      37A      0.175420    38A      0.195406    39A      0.218743  
      40A      0.251162    41A      0.262134    42A      0.286869  
      43A      0.342164    44A      0.401902    45A      0.462704  
      46A      0.468725    47A      0.520542    48A      0.559457  
      49A      0.602273    50A      0.619786    51A      0.634542  
      52A      0.656862    53A      0.664274    54A      0.677014  
      55A      0.693546    56A      0.712672    57A      0.732260  
      58A      0.762490    59A      0.772826    60A      0.785976  
      61A      0.814113    62A      0.858026    63A      0.877112  
      64A      0.891741    65A      0.906112    66A      0.913678  
      67A      0.938474    68A      0.946851    69A      0.992984  
      70A      1.016270    71A      1.038794    72A      1.045223  
      73A      1.063872    74A      1.077665    75A      1.137939  
      76A      1.211718    77A      1.239296    78A      1.287102  
      79A      1.378232    80A      1.439182    81A      1.449401  
      82A      1.471185    83A      1.520038    84A      1.538789  
      85A      1.561870    86A      1.628529    87A      1.657037  
      88A      1.696698    89A      1.724334    90A      1.798831  
      91A      1.877472    92A      1.925101    93A      1.940666  
      94A      2.021620    95A      2.058395    96A      2.082117  
      97A      2.091208    98A      2.101406    99A      2.131222  
     100A      2.145569   101A      2.179615   102A      2.191963  
     103A      2.258387   104A      2.279049   105A      2.292259  
     106A      2.340315   107A      2.431176   108A      2.499239  
     109A      2.575993   110A      2.591157   111A      2.604759  
     112A      2.666012   113A      2.721382   114A      2.772824  
     115A      2.794078   116A      2.810397   117A      2.845075  
     118A      2.943875   119A      2.966080   120A      3.095760  
     121A      3.131348   122A      3.236136   123A      3.284898  
     124A      3.313420   125A      3.337658   126A      3.356476  
     127A      3.417786   128A      3.500437   129A      3.541698  
     130A      3.587801   131A      3.974586   132A      4.042655  
     133A     19.433881   134A     19.480466   135A     19.815848  
     136A     56.795294  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.03325402301414

   => Energetics <=

    Nuclear Repulsion Energy =            387.0200612303231082
    One-Electron Energy =               -1618.8338053750080689
    Two-Electron Energy =                 691.7804901216708231
    Total Energy =                       -540.0332540230141376


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10308  B =      0.02136  C =      0.01962 [cm^-1]
  Rotational constants: A =   3090.23868  B =    640.38610  C =    588.16635 [MHz]
  Nuclear repulsion =  387.020061230323108

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.1742742929E-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:  -540.17235624661191   -5.40172e+02   1.01262e-02 
   @DF-RHF iter   1:  -540.32913938497302   -1.56783e-01   3.49398e-04 
   @DF-RHF iter   2:  -540.33126119008159   -2.12181e-03   1.04081e-04 DIIS
   @DF-RHF iter   3:  -540.33152837130046   -2.67181e-04   5.74971e-05 DIIS
   @DF-RHF iter   4:  -540.33160551064066   -7.71393e-05   1.59159e-05 SOSCF, nmicro = 12
   @DF-RHF iter   5:  -540.33162629688047   -2.07862e-05   1.05677e-07 SOSCF, nmicro = 12
   @DF-RHF iter   6:  -540.33162629720277   -3.22302e-10   7.20408e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.635109     2A    -15.634781     3A    -15.623097  
       4A    -11.437096     5A    -11.278602     6A     -7.599218  
       7A     -5.449451     8A     -5.447019     9A     -5.446381  
      10A     -2.145519    11A     -2.143652    12A     -2.143019  
      13A     -2.140916    14A     -2.140856    15A     -1.386897  
      16A     -1.257182    17A     -1.235365    18A     -0.992913  
      19A     -0.892660    20A     -0.827048    21A     -0.813760  
      22A     -0.788212    23A     -0.711936    24A     -0.708827  
      25A     -0.647069    26A     -0.634561    27A     -0.599257  
      28A     -0.573347    29A     -0.477020    30A     -0.464530  
      31A     -0.277456    32A     -0.264599    33A     -0.186919  

    Virtual:                                                              

      34A      0.039942    35A      0.058192    36A      0.060747  
      37A      0.082641    38A      0.089756    39A      0.094497  
      40A      0.099392    41A      0.107895    42A      0.114817  
      43A      0.137169    44A      0.156293    45A      0.163603  
      46A      0.167568    47A      0.183620    48A      0.190521  
      49A      0.193666    50A      0.206048    51A      0.214526  
      52A      0.225462    53A      0.243890    54A      0.252475  
      55A      0.255065    56A      0.261732    57A      0.271106  
      58A      0.276376    59A      0.281498    60A      0.285598  
      61A      0.291774    62A      0.294168    63A      0.303732  
      64A      0.314232    65A      0.318738    66A      0.320897  
      67A      0.328075    68A      0.336120    69A      0.339068  
      70A      0.350996    71A      0.360360    72A      0.374395  
      73A      0.380455    74A      0.386728    75A      0.392281  
      76A      0.399122    77A      0.409634    78A      0.417202  
      79A      0.428218    80A      0.431089    81A      0.433888  
      82A      0.440603    83A      0.448707    84A      0.455909  
      85A      0.468170    86A      0.483077    87A      0.485729  
      88A      0.494343    89A      0.502473    90A      0.503971  
      91A      0.516517    92A      0.524389    93A      0.535242  
      94A      0.539945    95A      0.549016    96A      0.552094  
      97A      0.564352    98A      0.565503    99A      0.569667  
     100A      0.579729   101A      0.586403   102A      0.592033  
     103A      0.605662   104A      0.612768   105A      0.622182  
     106A      0.643527   107A      0.647288   108A      0.672333  
     109A      0.681286   110A      0.683210   111A      0.699551  
     112A      0.721543   113A      0.733636   114A      0.748635  
     115A      0.754868   116A      0.774844   117A      0.778113  
     118A      0.799690   119A      0.802747   120A      0.804616  
     121A      0.830571   122A      0.834918   123A      0.850381  
     124A      0.867869   125A      0.873823   126A      0.892341  
     127A      0.904216   128A      0.928691   129A      0.931149  
     130A      0.942330   131A      0.948033   132A      0.970153  
     133A      0.984808   134A      0.989078   135A      1.013444  
     136A      1.023565   137A      1.045834   138A      1.052901  
     139A      1.070006   140A      1.087355   141A      1.097684  
     142A      1.104988   143A      1.119957   144A      1.130594  
     145A      1.149374   146A      1.156000   147A      1.178932  
     148A      1.184687   149A      1.214467   150A      1.228898  
     151A      1.246339   152A      1.251593   153A      1.269783  
     154A      1.279308   155A      1.288823   156A      1.294647  
     157A      1.321779   158A      1.334161   159A      1.343632  
     160A      1.348626   161A      1.364093   162A      1.395493  
     163A      1.405000   164A      1.437332   165A      1.448710  
     166A      1.463531   167A      1.471350   168A      1.480243  
     169A      1.508448   170A      1.525710   171A      1.533663  
     172A      1.543039   173A      1.572580   174A      1.584691  
     175A      1.607671   176A      1.611058   177A      1.618455  
     178A      1.657710   179A      1.669366   180A      1.681439  
     181A      1.704864   182A      1.708558   183A      1.734578  
     184A      1.748964   185A      1.770402   186A      1.808340  
     187A      1.820776   188A      1.848485   189A      1.872472  
     190A      1.885011   191A      1.891115   192A      1.919299  
     193A      1.950859   194A      1.976093   195A      1.982681  
     196A      1.999022   197A      2.047898   198A      2.070687  
     199A      2.091869   200A      2.101984   201A      2.122616  
     202A      2.124444   203A      2.146089   204A      2.161039  
     205A      2.171944   206A      2.189734   207A      2.227898  
     208A      2.248950   209A      2.259981   210A      2.326745  
     211A      2.430109   212A      2.445586   213A      2.529171  
     214A      2.554834   215A      2.579844   216A      2.604332  
     217A      2.713141   218A      2.823550   219A      2.841199  
     220A      2.867586   221A      2.916550   222A      2.936530  
     223A      2.970165   224A      2.986648   225A      3.039971  
     226A      3.067658   227A      3.106776   228A      3.142396  
     229A      3.152783   230A      3.182280   231A      3.186413  
     232A      3.202852   233A      3.214316   234A      3.238009  
     235A      3.262906   236A      3.319875   237A      3.339606  
     238A      3.352100   239A      3.374042   240A      3.387083  
     241A      3.412033   242A      3.416100   243A      3.443655  
     244A      3.447252   245A      3.455900   246A      3.467253  
     247A      3.494748   248A      3.499686   249A      3.523686  
     250A      3.535205   251A      3.575002   252A      3.589339  
     253A      3.592266   254A      3.647098   255A      3.665967  
     256A      3.669696   257A      3.688935   258A      3.700842  
     259A      3.711923   260A      3.728950   261A      3.740059  
     262A      3.758693   263A      3.761189   264A      3.797543  
     265A      3.816311   266A      3.829066   267A      3.841533  
     268A      3.849475   269A      3.881946   270A      3.895095  
     271A      3.932340   272A      3.962164   273A      3.984259  
     274A      4.015434   275A      4.034485   276A      4.063545  
     277A      4.090642   278A      4.109846   279A      4.122926  
     280A      4.154159   281A      4.191544   282A      4.199517  
     283A      4.215625   284A      4.228009   285A      4.272478  
     286A      4.284173   287A      4.313405   288A      4.333457  
     289A      4.353834   290A      4.366877   291A      4.385080  
     292A      4.386840   293A      4.401156   294A      4.421411  
     295A      4.432402   296A      4.466585   297A      4.485587  
     298A      4.518883   299A      4.528883   300A      4.542898  
     301A      4.598904   302A      4.599697   303A      4.625252  
     304A      4.646113   305A      4.670254   306A      4.680818  
     307A      4.719121   308A      4.733516   309A      4.763942  
     310A      4.781433   311A      4.816486   312A      4.870966  
     313A      4.888750   314A      4.979984   315A      5.049112  
     316A      5.086479   317A      5.096761   318A      5.102754  
     319A      5.126258   320A      5.145070   321A      5.159037  
     322A      5.182175   323A      5.208516   324A      5.232823  
     325A      5.273203   326A      5.307380   327A      5.331611  
     328A      5.351157   329A      5.400334   330A      5.413206  
     331A      5.434001   332A      5.460944   333A      5.499650  
     334A      5.554739   335A      5.572219   336A      5.593949  
     337A      5.657278   338A      5.669363   339A      5.697482  
     340A      5.724342   341A      5.745907   342A      5.756533  
     343A      5.784062   344A      5.818554   345A      5.874997  
     346A      5.904061   347A      5.947022   348A      5.969653  
     349A      5.999677   350A      6.044275   351A      6.054194  
     352A      6.068365   353A      6.102374   354A      6.162044  
     355A      6.175400   356A      6.202377   357A      6.245387  
     358A      6.289778   359A      6.323702   360A      6.362714  
     361A      6.488748   362A      6.604015   363A      6.757875  
     364A      6.898232   365A      6.969173   366A      7.135936  
     367A      7.207253   368A      7.290861   369A      7.320069  
     370A      7.477156   371A     24.587842   372A     24.957317  
     373A     34.181535   374A     34.278240   375A     34.687551  
     376A     35.549344   377A     35.650506   378A     35.923248  
     379A     44.088301   380A    118.941777  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.33162629720277

   => Energetics <=

    Nuclear Repulsion Energy =            387.0200612303231082
    One-Electron Energy =               -1618.6948280614446958
    Two-Electron Energy =                 691.3431405339188132
    Total Energy =                       -540.3316262972027744



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:    33.1044      Y:   -29.4682      Z:  -103.9349

  Electronic Dipole Moment: [e a0]
     X:   -34.2950      Y:    30.9095      Z:   107.6024

  Dipole Moment: [e a0]
     X:    -1.1907      Y:     1.4413      Z:     3.6675     Total:     4.1165

  Dipole Moment: [D]
     X:    -3.0264      Y:     3.6635      Z:     9.3218     Total:    10.4631


*** tstop() called on g1 at Wed Mar 13 12:43:15 2019
Module time:
	user time   =     132.64 seconds =       2.21 minutes
	system time =       1.29 seconds =       0.02 minutes
	total time  =         44 seconds =       0.73 minutes
Total time:
	user time   =    1162.91 seconds =      19.38 minutes
	system time =      11.39 seconds =       0.19 minutes
	total time  =        380 seconds =       6.33 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:43:15 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.3316262972027744 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4817136446705430 [Eh]
	 Opposite-Spin Energy      =      -1.2270260203033616 [Eh]
	 Correlation Energy        =      -1.7087396649739046 [Eh]
	 Total Energy              =    -542.0403659621766792 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1605712148901810 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4724312243640338 [Eh]
	 SCS Correlation Energy    =      -1.6330024392542148 [Eh]
	 SCS Total Energy          =    -541.9646287364570298 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:43:19 2019
Module time:
	user time   =      13.74 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1176.65 seconds =      19.61 minutes
	system time =      11.82 seconds =       0.20 minutes
	total time  =        384 seconds =       6.40 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.04036596217668)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.058950510426        0.000000000000        0.000000000000
        2     -542.040365962177       11.661980579747       11.661980579747

   => 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    11.661981
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 12:43:20 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10233  B =      0.01994  C =      0.01841 [cm^-1]
  Rotational constants: A =   3067.67792  B =    597.72052  C =    551.76937 [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        136     136       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 2.4463770497E-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:   -30.97062663631201   -3.09706e+01   2.26440e-01 
   @DF-RHF iter   1:  -181.65571675047576   -1.50685e+02   2.14059e-01 
   @DF-RHF iter   2:  -289.83419559299620   -1.08178e+02   1.21159e-01 DIIS
   @DF-RHF iter   3:  -295.21507795178934   -5.38088e+00   2.55166e-02 DIIS
   @DF-RHF iter   4:  -296.67755484694590   -1.46248e+00   6.10415e-03 DIIS
   @DF-RHF iter   5:  -296.72672512590503   -4.91703e-02   1.06648e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72953599014591   -2.81086e-03   1.91076e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72953950380548   -3.51366e-06   4.12795e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72953950382413   -1.86446e-11   3.81589e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.444807     2A     -5.293418     3A     -5.293078  
       4A     -5.292959     5A     -1.986941     6A     -1.986861  
       7A     -1.986749     8A     -1.986429     9A     -1.986421  
      10A     -0.589910    11A     -0.110558    12A     -0.110249  
      13A     -0.110096  

    Virtual:                                                              

      14A      0.247374    15A      0.279311    16A      0.306095  
      17A      0.360110    18A      0.373935    19A      0.408196  
      20A      0.441188    21A      0.466986    22A      0.476798  
      23A      0.538873    24A      0.578528    25A      0.623918  
      26A      0.655837    27A      0.670028    28A      0.671611  
      29A      0.726172    30A      0.740229    31A      0.747729  
      32A      0.767256    33A      0.790947    34A      0.812801  
      35A      0.852861    36A      0.870495    37A      0.872890  
      38A      0.916412    39A      0.923639    40A      0.962714  
      41A      0.979999    42A      1.003077    43A      1.074128  
      44A      1.092166    45A      1.099407    46A      1.159996  
      47A      1.224466    48A      1.274614    49A      1.300588  
      50A      1.310133    51A      1.447430    52A      1.516983  
      53A      1.736631    54A      1.765462    55A      1.827714  
      56A      1.848675    57A      1.906116    58A      1.929466  
      59A      2.004183    60A      2.051266    61A      2.135519  
      62A      2.182690    63A      2.185707    64A      2.220365  
      65A      2.235831    66A      2.313473    67A      2.346156  
      68A      2.361318    69A      2.382912    70A      2.404381  
      71A      2.425578    72A      2.443826    73A      2.456038  
      74A      2.484515    75A      2.512422    76A      2.530313  
      77A      2.572566    78A      2.623046    79A      2.679274  
      80A      2.771139    81A      2.796301    82A      2.827954  
      83A      2.889955    84A      2.979701    85A      3.025904  
      86A      3.045910    87A      3.083157    88A      3.118849  
      89A      3.178811    90A      3.217633    91A      3.307375  
      92A      3.358023    93A      3.389701    94A      3.423211  
      95A      3.462562    96A      3.537023    97A      3.608524  
      98A      3.641524    99A      3.680943   100A      3.774434  
     101A      4.068360   102A      4.072291   103A      4.088972  
     104A      4.168465   105A      4.225273   106A      4.237703  
     107A      4.279857   108A      4.411361   109A      4.429702  
     110A      4.485948   111A      4.519494   112A      4.527428  
     113A      4.600556   114A      4.682643   115A      4.792963  
     116A      4.926063   117A      5.055788   118A      5.172718  
     119A      5.221002   120A      5.359535   121A      5.389915  
     122A      5.573718   123A      6.013146   124A      6.326214  
     125A      6.347999   126A      6.451126   127A      6.510194  
     128A     19.543269   129A     19.559637   130A     19.617411  
     131A     19.826677   132A     20.001667   133A     26.874390  
     134A     27.052394   135A     27.090644   136A     56.891737  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72953950382413

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.1021246887561347
    Two-Electron Energy =                 228.3725851849319781
    Total Energy =                       -296.7295395038241850


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10233  B =      0.01994  C =      0.01841 [cm^-1]
  Rotational constants: A =   3067.67792  B =    597.72052  C =    551.76937 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.1931954264E-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:  -296.73399098865900   -2.96734e+02   7.28626e-04 
   @DF-RHF iter   1:  -296.74260611366901   -8.61513e-03   1.03588e-04 
   @DF-RHF iter   2:  -296.74346322794247   -8.57114e-04   3.46985e-05 DIIS
   @DF-RHF iter   3:  -296.74358687743404   -1.23649e-04   1.13310e-05 DIIS
   @DF-RHF iter   4:  -296.74359263565577   -5.75822e-06   3.48959e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74359350068937   -8.65034e-07   3.33291e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74359350068954   -1.70530e-13   3.16569e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464686     2A     -5.312869     3A     -5.312867  
       4A     -5.312865     5A     -2.006763     6A     -2.006762  
       7A     -2.006761     8A     -2.006760     9A     -2.006759  
      10A     -0.607703    11A     -0.126083    12A     -0.126071  
      13A     -0.126052  

    Virtual:                                                              

      14A      0.157805    15A      0.163292    16A      0.171694  
      17A      0.174317    18A      0.196054    19A      0.211573  
      20A      0.222475    21A      0.247512    22A      0.248472  
      23A      0.284653    24A      0.298793    25A      0.301409  
      26A      0.313512    27A      0.319601    28A      0.329953  
      29A      0.337651    30A      0.350961    31A      0.353764  
      32A      0.359194    33A      0.378201    34A      0.387938  
      35A      0.396691    36A      0.398704    37A      0.404708  
      38A      0.406687    39A      0.414441    40A      0.420286  
      41A      0.429844    42A      0.435498    43A      0.447822  
      44A      0.455290    45A      0.457432    46A      0.467647  
      47A      0.473620    48A      0.496232    49A      0.501380  
      50A      0.507397    51A      0.517897    52A      0.523828  
      53A      0.530445    54A      0.542435    55A      0.544996  
      56A      0.556902    57A      0.564839    58A      0.580121  
      59A      0.587360    60A      0.600086    61A      0.604950  
      62A      0.612813    63A      0.619561    64A      0.626622  
      65A      0.632043    66A      0.640462    67A      0.645779  
      68A      0.654321    69A      0.674213    70A      0.684319  
      71A      0.691810    72A      0.709762    73A      0.720429  
      74A      0.731857    75A      0.739826    76A      0.746832  
      77A      0.753142    78A      0.756718    79A      0.773604  
      80A      0.780026    81A      0.787213    82A      0.800396  
      83A      0.818094    84A      0.827184    85A      0.832916  
      86A      0.841501    87A      0.848396    88A      0.858671  
      89A      0.873002    90A      0.878726    91A      0.888258  
      92A      0.899393    93A      0.916064    94A      0.924889  
      95A      0.935505    96A      0.941386    97A      0.949498  
      98A      0.959179    99A      0.981517   100A      0.985259  
     101A      1.009626   102A      1.016066   103A      1.026240  
     104A      1.042333   105A      1.066318   106A      1.073242  
     107A      1.092891   108A      1.112503   109A      1.122175  
     110A      1.138039   111A      1.145601   112A      1.194905  
     113A      1.231180   114A      1.253695   115A      1.302518  
     116A      1.339207   117A      1.360922   118A      1.384677  
     119A      1.399154   120A      1.406783   121A      1.428309  
     122A      1.444632   123A      1.446580   124A      1.457594  
     125A      1.468850   126A      1.486723   127A      1.493198  
     128A      1.512028   129A      1.522769   130A      1.533275  
     131A      1.550202   132A      1.570838   133A      1.578476  
     134A      1.585589   135A      1.594800   136A      1.612814  
     137A      1.621552   138A      1.640915   139A      1.652781  
     140A      1.669054   141A      1.682868   142A      1.692432  
     143A      1.700204   144A      1.705518   145A      1.730620  
     146A      1.741623   147A      1.744235   148A      1.762354  
     149A      1.771219   150A      1.779802   151A      1.794652  
     152A      1.800144   153A      1.809984   154A      1.825445  
     155A      1.852606   156A      1.871538   157A      1.896454  
     158A      1.904327   159A      1.916654   160A      1.929017  
     161A      1.942789   162A      1.962258   163A      1.973396  
     164A      1.985992   165A      1.987517   166A      2.005542  
     167A      2.016814   168A      2.042696   169A      2.065301  
     170A      2.100125   171A      2.112908   172A      2.125801  
     173A      2.137539   174A      2.154200   175A      2.187876  
     176A      2.203488   177A      2.231015   178A      2.237982  
     179A      2.258576   180A      2.278290   181A      2.320427  
     182A      2.325873   183A      2.368203   184A      2.397436  
     185A      2.408784   186A      2.461476   187A      2.487382  
     188A      2.496964   189A      2.564244   190A      2.594172  
     191A      2.604397   192A      2.634534   193A      2.657156  
     194A      2.687801   195A      2.732956   196A      2.789867  
     197A      2.840372   198A      2.864515   199A      2.901275  
     200A      2.970413   201A      3.029248   202A      3.081407  
     203A      3.225119   204A      3.256101   205A      3.289271  
     206A      3.406905   207A      3.413643   208A      3.605365  
     209A      3.676727   210A      3.781062   211A      3.793914  
     212A      3.810789   213A      3.821356   214A      3.833408  
     215A      3.868311   216A      3.890349   217A      3.913641  
     218A      3.945714   219A      3.964403   220A      4.008817  
     221A      4.016252   222A      4.025751   223A      4.039656  
     224A      4.073827   225A      4.095401   226A      4.122346  
     227A      4.149968   228A      4.152968   229A      4.178918  
     230A      4.226889   231A      4.230146   232A      4.233509  
     233A      4.296508   234A      4.316662   235A      4.332572  
     236A      4.379934   237A      4.410410   238A      4.426560  
     239A      4.448682   240A      4.474842   241A      4.513193  
     242A      4.536898   243A      4.550428   244A      4.577839  
     245A      4.588959   246A      4.613515   247A      4.629060  
     248A      4.672723   249A      4.698523   250A      4.735217  
     251A      4.752489   252A      4.764308   253A      4.788495  
     254A      4.818634   255A      4.831108   256A      4.838836  
     257A      4.849213   258A      4.862481   259A      4.871618  
     260A      4.893625   261A      4.910160   262A      4.914239  
     263A      4.935654   264A      4.948093   265A      4.959964  
     266A      4.966432   267A      4.984743   268A      5.005964  
     269A      5.025461   270A      5.026056   271A      5.037148  
     272A      5.041558   273A      5.065619   274A      5.073100  
     275A      5.074084   276A      5.095300   277A      5.109720  
     278A      5.127753   279A      5.141549   280A      5.174766  
     281A      5.192725   282A      5.215372   283A      5.235456  
     284A      5.260782   285A      5.275809   286A      5.305333  
     287A      5.348818   288A      5.378524   289A      5.404246  
     290A      5.421024   291A      5.457407   292A      5.502874  
     293A      5.517090   294A      5.563642   295A      5.574905  
     296A      5.601950   297A      5.612523   298A      5.662729  
     299A      5.671811   300A      5.736414   301A      5.770152  
     302A      5.806767   303A      5.914325   304A      5.957998  
     305A      5.983636   306A      6.033728   307A      6.051117  
     308A      6.140847   309A      6.156785   310A      6.221084  
     311A      6.326514   312A      6.354094   313A      6.365838  
     314A      6.456088   315A      6.491016   316A      6.520969  
     317A      6.564722   318A      6.590748   319A      6.609386  
     320A      6.660055   321A      6.665435   322A      6.725234  
     323A      6.824004   324A      6.882558   325A      6.902590  
     326A      6.933136   327A      6.941592   328A      7.091764  
     329A      7.116836   330A      7.239326   331A      7.261302  
     332A      7.273274   333A      7.381786   334A      7.413381  
     335A      7.440497   336A      7.497877   337A      7.528561  
     338A      7.559171   339A      7.591332   340A      7.631979  
     341A      7.691260   342A      7.707500   343A      7.731409  
     344A      7.796930   345A      7.940691   346A      7.961914  
     347A      8.048354   348A      8.089555   349A      8.142988  
     350A      8.176166   351A      8.229862   352A      8.297110  
     353A      8.473356   354A      8.492476   355A      8.786333  
     356A      8.834339   357A      8.930187   358A      8.975652  
     359A      9.074069   360A      9.532849   361A      9.572749  
     362A      9.636870   363A      9.749503   364A      9.922667  
     365A     10.001206   366A     11.647137   367A     11.804776  
     368A     15.059697   369A     15.130533   370A     15.466905  
     371A     35.659091   372A     35.749734   373A     36.014154  
     374A     44.182860   375A     67.517034   376A     67.759393  
     377A     94.810441   378A     94.935309   379A     95.355695  
     380A    119.062896  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74359350068954

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6411809430242101
    Two-Electron Energy =                 227.8975874423346681
    Total Energy =                       -296.7435935006895420



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:    33.1044      Y:   -29.4682      Z:  -108.6593

  Electronic Dipole Moment: [e a0]
     X:   -34.4285      Y:    30.6473      Z:   113.0043

  Dipole Moment: [e a0]
     X:    -1.3242      Y:     1.1791      Z:     4.3451     Total:     4.6929

  Dipole Moment: [D]
     X:    -3.3657      Y:     2.9970      Z:    11.0441     Total:    11.9282


*** tstop() called on g1 at Wed Mar 13 12:43:50 2019
Module time:
	user time   =      92.84 seconds =       1.55 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    1269.88 seconds =      21.16 minutes
	system time =      12.29 seconds =       0.20 minutes
	total time  =        415 seconds =       6.92 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:43:50 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435935006895420 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2145763878413428 [Eh]
	 Opposite-Spin Energy      =      -0.3894868641588072 [Eh]
	 Correlation Energy        =      -0.6040632520001501 [Eh]
	 Total Energy              =    -297.3476567526897156 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0715254626137809 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4673842369905686 [Eh]
	 SCS Correlation Energy    =      -0.5389096996043495 [Eh]
	 SCS Total Energy          =    -297.2825032002938883 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:43:54 2019
Module time:
	user time   =       9.70 seconds =       0.16 minutes
	system time =       0.26 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1279.59 seconds =      21.33 minutes
	system time =      12.55 seconds =       0.21 minutes
	total time  =        419 seconds =       6.98 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34765675268972)

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


*** tstart() called on g1
*** at Wed Mar 13 12:43:54 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10233  B =      0.01994  C =      0.01841 [cm^-1]
  Rotational constants: A =   3067.67792  B =    597.72052  C =    551.76937 [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        136     136       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 2.4463770497E-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:  -241.08301816428136   -2.41083e+02   6.59324e-02 
   @DF-RHF iter   1:  -243.23004810922731   -2.14703e+00   8.13323e-03 
   @DF-RHF iter   2:  -243.36151540339642   -1.31467e-01   3.34736e-03 DIIS
   @DF-RHF iter   3:  -243.38558773911876   -2.40723e-02   7.96253e-04 DIIS
   @DF-RHF iter   4:  -243.38786626957122   -2.27853e-03   1.99773e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38804344361313   -1.77174e-04   6.40688e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38804344543570   -1.82257e-09   3.45304e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794480     2A    -15.792317     3A    -15.792259  
       4A    -11.601330     5A    -11.447550     6A     -1.525557  
       7A     -1.389783     8A     -1.376033     9A     -1.135963  
      10A     -1.037995    11A     -0.980096    12A     -0.940833  
      13A     -0.865285    14A     -0.861915    15A     -0.827990  
      16A     -0.801097    17A     -0.746812    18A     -0.727710  
      19A     -0.624087    20A     -0.594204  

    Virtual:                                                              

      21A     -0.017917    22A      0.004042    23A      0.020775  
      24A      0.023574    25A      0.050014    26A      0.057381  
      27A      0.083025    28A      0.113913    29A      0.118695  
      30A      0.127319    31A      0.141177    32A      0.166068  
      33A      0.188322    34A      0.227473    35A      0.288473  
      36A      0.323502    37A      0.328612    38A      0.381671  
      39A      0.488857    40A      0.516170    41A      0.526560  
      42A      0.563230    43A      0.571037    44A      0.584254  
      45A      0.654383    46A      0.693937    47A      0.717782  
      48A      0.720696    49A      0.726049    50A      0.737759  
      51A      0.775727    52A      0.780167    53A      0.794660  
      54A      0.816207    55A      0.842150    56A      0.869726  
      57A      0.895556    58A      0.902541    59A      0.905454  
      60A      0.937090    61A      0.977889    62A      0.982436  
      63A      0.990611    64A      1.043503    65A      1.068070  
      66A      1.111085    67A      1.146081    68A      1.177015  
      69A      1.202458    70A      1.240509    71A      1.292611  
      72A      1.301531    73A      1.338907    74A      1.379658  
      75A      1.394114    76A      1.420475    77A      1.500476  
      78A      1.518228    79A      1.555416    80A      1.606081  
      81A      1.648536    82A      1.731428    83A      1.779486  
      84A      1.791877    85A      1.871638    86A      1.906021  
      87A      1.930584    88A      1.938556    89A      1.949249  
      90A      1.979954    91A      1.990030    92A      2.025036  
      93A      2.036520    94A      2.103166    95A      2.123231  
      96A      2.137262    97A      2.183730    98A      2.275971  
      99A      2.341870   100A      2.426195   101A      2.438376  
     102A      2.449922   103A      2.510074   104A      2.565059  
     105A      2.618043   106A      2.636420   107A      2.654386  
     108A      2.688161   109A      2.785885   110A      2.808348  
     111A      2.937999   112A      2.973678   113A      3.077610  
     114A      3.125563   115A      3.157734   116A      3.179563  
     117A      3.199769   118A      3.260498   119A      3.345913  
     120A      3.387213   121A      3.428325   122A      3.815450  
     123A      3.883701   124A      7.734943   125A      7.750386  
     126A      7.862522   127A      9.299486   128A     10.149843  
     129A     10.161262   130A     10.228997   131A     10.339179  
     132A     10.435019   133A     54.113718   134A     54.184170  
     135A     54.665861   136A    128.691071  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38804344543570

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9355562243013082
    Two-Electron Energy =                 266.1044808945382556
    Total Energy =                       -243.3880434454356987


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10233  B =      0.01994  C =      0.01841 [cm^-1]
  Rotational constants: A =   3067.67792  B =    597.72052  C =    551.76937 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.1931954264E-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:  -243.52201219375854   -2.43522e+02   1.00278e-02 
   @DF-RHF iter   1:  -243.66218759674280   -1.40175e-01   3.15069e-04 
   @DF-RHF iter   2:  -243.66306197380521   -8.74377e-04   5.53595e-05 DIIS
   @DF-RHF iter   3:  -243.66312064716504   -5.86734e-05   2.06072e-05 DIIS
   @DF-RHF iter   4:  -243.66312968767608   -9.04051e-06   5.00174e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66313058089352   -8.93217e-07   1.06350e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66313058089341    1.13687e-13   5.53470e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789277     2A    -15.788536     3A    -15.787096  
       4A    -11.595433     5A    -11.439936     6A     -1.534927  
       7A     -1.400111     8A     -1.387001     9A     -1.142718  
      10A     -1.041770    11A     -0.976703    12A     -0.938174  
      13A     -0.861424    14A     -0.858840    15A     -0.825997  
      16A     -0.797231    17A     -0.745411    18A     -0.727004  
      19A     -0.622170    20A     -0.592561  

    Virtual:                                                              

      21A     -0.082637    22A     -0.066242    23A     -0.058497  
      24A     -0.053785    25A     -0.025224    26A     -0.021846  
      27A     -0.016183    28A     -0.014060    29A     -0.008233  
      30A      0.001458    31A      0.015585    32A      0.035562  
      33A      0.044816    34A      0.050544    35A      0.053542  
      36A      0.060800    37A      0.069445    38A      0.074054  
      39A      0.078330    40A      0.085150    41A      0.092884  
      42A      0.104933    43A      0.114814    44A      0.129459  
      45A      0.138631    46A      0.141433    47A      0.151581  
      48A      0.154072    49A      0.163637    50A      0.167933  
      51A      0.174234    52A      0.179704    53A      0.186774  
      54A      0.194849    55A      0.200486    56A      0.203852  
      57A      0.211594    58A      0.228306    59A      0.232226  
      60A      0.234002    61A      0.240441    62A      0.251603  
      63A      0.257793    64A      0.259943    65A      0.268343  
      66A      0.278588    67A      0.282000    68A      0.295915  
      69A      0.303393    70A      0.305075    71A      0.311778  
      72A      0.319174    73A      0.325120    74A      0.329836  
      75A      0.343065    76A      0.357068    77A      0.366468  
      78A      0.368829    79A      0.371403    80A      0.380923  
      81A      0.392714    82A      0.407715    83A      0.410919  
      84A      0.415518    85A      0.426736    86A      0.436583  
      87A      0.440787    88A      0.446714    89A      0.456287  
      90A      0.460663    91A      0.469181    92A      0.477903  
      93A      0.483461    94A      0.512316    95A      0.526358  
      96A      0.529531    97A      0.545584    98A      0.560756  
      99A      0.565015   100A      0.569770   101A      0.587405  
     102A      0.619970   103A      0.622540   104A      0.635792  
     105A      0.655770   106A      0.665746   107A      0.681200  
     108A      0.689010   109A      0.692518   110A      0.708732  
     111A      0.717979   112A      0.727857   113A      0.739136  
     114A      0.745312   115A      0.755308   116A      0.761299  
     117A      0.771433   118A      0.782804   119A      0.799140  
     120A      0.804178   121A      0.814828   122A      0.831448  
     123A      0.844669   124A      0.860122   125A      0.877679  
     126A      0.884656   127A      0.903569   128A      0.917048  
     129A      0.929589   130A      0.951608   131A      0.975490  
     132A      0.991356   133A      0.999381   134A      1.010006  
     135A      1.018667   136A      1.030752   137A      1.067873  
     138A      1.086528   139A      1.087780   140A      1.109382  
     141A      1.128672   142A      1.144750   143A      1.152182  
     144A      1.176974   145A      1.183653   146A      1.205436  
     147A      1.210930   148A      1.225044   149A      1.253353  
     150A      1.278732   151A      1.284900   152A      1.310499  
     153A      1.322960   154A      1.337604   155A      1.345756  
     156A      1.365154   157A      1.378646   158A      1.414421  
     159A      1.430860   160A      1.455141   161A      1.458537  
     162A      1.485263   163A      1.493023   164A      1.523166  
     165A      1.528788   166A      1.564493   167A      1.580494  
     168A      1.608290   169A      1.619200   170A      1.631510  
     171A      1.658466   172A      1.672845   173A      1.724551  
     174A      1.744854   175A      1.753957   176A      1.827300  
     177A      1.855257   178A      1.887484   179A      1.894246  
     180A      1.919271   181A      1.949779   182A      1.955638  
     183A      1.964038   184A      1.979747   185A      1.989952  
     186A      2.009463   187A      2.023382   188A      2.029809  
     189A      2.065618   190A      2.090918   191A      2.108897  
     192A      2.122296   193A      2.139594   194A      2.206183  
     195A      2.222074   196A      2.258331   197A      2.279327  
     198A      2.279939   199A      2.311618   200A      2.326006  
     201A      2.349567   202A      2.396070   203A      2.402720  
     204A      2.435580   205A      2.454938   206A      2.468373  
     207A      2.480235   208A      2.590976   209A      2.703354  
     210A      2.707566   211A      2.736831   212A      2.790312  
     213A      2.809574   214A      2.837520   215A      2.855861  
     216A      2.900397   217A      2.926826   218A      2.967332  
     219A      2.996633   220A      3.009688   221A      3.042840  
     222A      3.048337   223A      3.067644   224A      3.073314  
     225A      3.094121   226A      3.118123   227A      3.177902  
     228A      3.198400   229A      3.215123   230A      3.251587  
     231A      3.265359   232A      3.270626   233A      3.287241  
     234A      3.301879   235A      3.306215   236A      3.328980  
     237A      3.347399   238A      3.349498   239A      3.362061  
     240A      3.388602   241A      3.414819   242A      3.444558  
     243A      3.454704   244A      3.482417   245A      3.522316  
     246A      3.550219   247A      3.557901   248A      3.573104  
     249A      3.610486   250A      3.618886   251A      3.633049  
     252A      3.673174   253A      3.676453   254A      3.685137  
     255A      3.725049   256A      3.744030   257A      3.763634  
     258A      3.809876   259A      3.836109   260A      3.852490  
     261A      3.910058   262A      3.939574   263A      3.954455  
     264A      3.972482   265A      3.990383   266A      4.047901  
     267A      4.051312   268A      4.067757   269A      4.115064  
     270A      4.120356   271A      4.159753   272A      4.179081  
     273A      4.201497   274A      4.214967   275A      4.224816  
     276A      4.234338   277A      4.249461   278A      4.266061  
     279A      4.277325   280A      4.307069   281A      4.320622  
     282A      4.365165   283A      4.372509   284A      4.387865  
     285A      4.414734   286A      4.444295   287A      4.453269  
     288A      4.487106   289A      4.504864   290A      4.517479  
     291A      4.553429   292A      4.578396   293A      4.589439  
     294A      4.613108   295A      4.628418   296A      4.661332  
     297A      4.721324   298A      4.757891   299A      4.832293  
     300A      4.894351   301A      4.933848   302A      4.947698  
     303A      4.956066   304A      4.973843   305A      4.990756  
     306A      5.004870   307A      5.032405   308A      5.058569  
     309A      5.076261   310A      5.118314   311A      5.127913  
     312A      5.171284   313A      5.217768   314A      5.252474  
     315A      5.277244   316A      5.295187   317A      5.346616  
     318A      5.400689   319A      5.414894   320A      5.430859  
     321A      5.499266   322A      5.508872   323A      5.540652  
     324A      5.566769   325A      5.586320   326A      5.594407  
     327A      5.631331   328A      5.660683   329A      5.708441  
     330A      5.752457   331A      5.793605   332A      5.818844  
     333A      5.841406   334A      5.889896   335A      5.899769  
     336A      5.904883   337A      5.950670   338A      6.003061  
     339A      6.022527   340A      6.046068   341A      6.092675  
     342A      6.135221   343A      6.172503   344A      6.202895  
     345A      6.331812   346A      6.449044   347A      6.605614  
     348A      6.745818   349A      6.818370   350A      6.984947  
     351A      7.056982   352A      7.137504   353A      7.168650  
     354A      7.323987   355A     10.078924   356A     10.086071  
     357A     10.103945   358A     10.143527   359A     10.148040  
     360A     10.166787   361A     10.220487   362A     10.312507  
     363A     10.397913   364A     10.729338   365A     12.605087  
     366A     12.614978   367A     12.739561   368A     12.773923  
     369A     12.838503   370A     17.319111   371A     24.426955  
     372A     24.792339   373A     34.028988   374A     34.111971  
     375A     34.528904   376A     84.168192   377A     84.274923  
     378A     84.572907   379A     88.594504   380A    289.240534  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66313058089341

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.5076890265595466
    Two-Electron Energy =                 266.4015265613387555
    Total Energy =                       -243.6631305808934371



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:     0.5618      Z:    -0.0102

  Dipole Moment: [e a0]
     X:     0.0116      Y:     0.5618      Z:    -0.0102     Total:     0.5620

  Dipole Moment: [D]
     X:     0.0294      Y:     1.4280      Z:    -0.0259     Total:     1.4285


*** tstop() called on g1 at Wed Mar 13 12:44:26 2019
Module time:
	user time   =     104.73 seconds =       1.75 minutes
	system time =       0.74 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    1384.33 seconds =      23.07 minutes
	system time =      13.29 seconds =       0.22 minutes
	total time  =        451 seconds =       7.52 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:44:26 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6631305808934087 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2395156662300035 [Eh]
	 Opposite-Spin Energy      =      -0.8076030074372621 [Eh]
	 Correlation Energy        =      -1.0471186736672657 [Eh]
	 Total Energy              =    -244.7102492545606651 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0798385554100012 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9691236089247145 [Eh]
	 SCS Correlation Energy    =      -1.0489621643347156 [Eh]
	 SCS Total Energy          =    -244.7120927452281194 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:44:30 2019
Module time:
	user time   =      10.73 seconds =       0.18 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1395.06 seconds =      23.25 minutes
	system time =      13.66 seconds =       0.23 minutes
	total time  =        455 seconds =       7.58 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71024925456067)

   ==> 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 12:44:30 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10233  B =      0.01994  C =      0.01841 [cm^-1]
  Rotational constants: A =   3067.67792  B =    597.72052  C =    551.76937 [MHz]
  Nuclear repulsion =  381.271341790695089

  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        136     136       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 2.4463770497E-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:  -288.48193493329074   -2.88482e+02   2.27006e-01 
   @DF-RHF iter   1:  -437.77537981811741   -1.49293e+02   1.95856e-01 
   @DF-RHF iter   2:  -451.88439414676736   -1.41090e+01   1.65293e-01 DIIS
   @DF-RHF iter   3:  -514.99181917934243   -6.31074e+01   8.18290e-02 DIIS
   @DF-RHF iter   4:  -484.35507976115599    3.06367e+01   9.41645e-02 DIIS
   @DF-RHF iter   5:  -538.67628919115612   -5.43212e+01   1.66434e-02 DIIS
   @DF-RHF iter   6:  -539.59361765937228   -9.17328e-01   1.36607e-02 DIIS
   @DF-RHF iter   7:  -540.01806526611733   -4.24448e-01   4.11803e-03 DIIS
   @DF-RHF iter   8:  -540.06641188057154   -4.83466e-02   2.11239e-03 SOSCF, nmicro = 12
   @DF-RHF iter   9:  -540.08244681475480   -1.60349e-02   8.89054e-05 SOSCF, nmicro = 11
   @DF-RHF iter  10:  -540.08253663514392   -8.98204e-05   1.88154e-06 SOSCF, nmicro = 11
   @DF-RHF iter  11:  -540.08253664978452   -1.46406e-08   2.34920e-10 SOSCF, nmicro = 9
   @DF-RHF iter  12:  -540.08253664978452    0.00000e+00   1.38816e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.636446     2A    -15.636308     3A    -15.616660  
       4A    -11.437262     5A    -11.281644     6A     -7.574702  
       7A     -5.424486     8A     -5.423043     9A     -5.422571  
      10A     -2.119613    11A     -2.118657    12A     -2.118197  
      13A     -2.117148    14A     -2.117101    15A     -1.368753  
      16A     -1.236454    17A     -1.220203    18A     -0.978998  
      19A     -0.882836    20A     -0.823764    21A     -0.788576  
      22A     -0.786113    23A     -0.709858    24A     -0.708252  
      25A     -0.643247    26A     -0.633177    27A     -0.593410  
      28A     -0.568942    29A     -0.473214    30A     -0.454891  
      31A     -0.257735    32A     -0.248110    33A     -0.190135  

    Virtual:                                                              

      34A      0.124813    35A      0.158428    36A      0.166444  
      37A      0.174192    38A      0.194832    39A      0.217819  
      40A      0.251408    41A      0.262882    42A      0.288309  
      43A      0.342595    44A      0.400356    45A      0.462518  
      46A      0.469406    47A      0.520777    48A      0.561194  
      49A      0.604958    50A      0.623202    51A      0.635553  
      52A      0.658555    53A      0.667187    54A      0.678329  
      55A      0.693219    56A      0.706185    57A      0.730320  
      58A      0.760982    59A      0.768099    60A      0.782130  
      61A      0.810590    62A      0.855924    63A      0.873147  
      64A      0.885800    65A      0.903567    66A      0.908505  
      67A      0.935524    68A      0.945162    69A      0.987162  
      70A      1.013026    71A      1.035392    72A      1.038073  
      73A      1.059600    74A      1.073071    75A      1.132057  
      76A      1.212278    77A      1.245544    78A      1.286493  
      79A      1.375846    80A      1.433843    81A      1.447229  
      82A      1.462109    83A      1.498636    84A      1.533645  
      85A      1.556251    86A      1.613676    87A      1.649065  
      88A      1.676656    89A      1.711691    90A      1.796879  
      91A      1.875131    92A      1.915244    93A      1.938920  
      94A      2.020310    95A      2.056611    96A      2.080922  
      97A      2.089164    98A      2.100496    99A      2.128364  
     100A      2.143185   101A      2.174242   102A      2.189224  
     103A      2.257016   104A      2.276585   105A      2.282868  
     106A      2.336755   107A      2.430188   108A      2.499636  
     109A      2.574369   110A      2.589831   111A      2.604860  
     112A      2.665701   113A      2.721855   114A      2.773434  
     115A      2.792576   116A      2.809017   117A      2.843308  
     118A      2.943667   119A      2.966855   120A      3.096010  
     121A      3.131574   122A      3.234812   123A      3.286130  
     124A      3.314920   125A      3.335686   126A      3.355506  
     127A      3.416945   128A      3.498624   129A      3.539940  
     130A      3.587097   131A      3.974105   132A      4.040943  
     133A     19.414565   134A     19.454226   135A     19.729965  
     136A     56.764177  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.08253664978452

   => Energetics <=

    Nuclear Repulsion Energy =            381.2713417906950895
    One-Electron Energy =               -1607.4867465073450603
    Two-Electron Energy =                 686.1328680668655124
    Total Energy =                       -540.0825366497845152


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10233  B =      0.01994  C =      0.01841 [cm^-1]
  Rotational constants: A =   3067.67792  B =    597.72052  C =    551.76937 [MHz]
  Nuclear repulsion =  381.271341790695089

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.1931954264E-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:  -540.22154810876270   -5.40222e+02   1.01052e-02 
   @DF-RHF iter   1:  -540.37576790221351   -1.54220e-01   3.42181e-04 
   @DF-RHF iter   2:  -540.37766364683603   -1.89574e-03   9.04475e-05 DIIS
   @DF-RHF iter   3:  -540.37787205189215   -2.08405e-04   4.93651e-05 DIIS
   @DF-RHF iter   4:  -540.37792469131091   -5.26394e-05   1.34293e-05 SOSCF, nmicro = 11
   @DF-RHF iter   5:  -540.37793610426183   -1.14130e-05   4.05863e-08 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -540.37793610430981   -4.79758e-11   2.95454e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.635916     2A    -15.635694     3A    -15.621257  
       4A    -11.436818     5A    -11.277899     6A     -7.595062  
       7A     -5.444484     8A     -5.443182     9A     -5.442618  
      10A     -2.139894    11A     -2.138827    12A     -2.138281  
      13A     -2.137285    14A     -2.137228    15A     -1.383471  
      16A     -1.251808    17A     -1.235647    18A     -0.989910  
      19A     -0.890855    20A     -0.825077    21A     -0.800771  
      22A     -0.787887    23A     -0.710315    24A     -0.709220  
      25A     -0.644865    26A     -0.638613    27A     -0.596689  
      28A     -0.571855    29A     -0.475442    30A     -0.458472  
      31A     -0.273366    32A     -0.263393    33A     -0.202955  

    Virtual:                                                              

      34A      0.039434    35A      0.059144    36A      0.061608  
      37A      0.083416    38A      0.089905    39A      0.094554  
      40A      0.098672    41A      0.107433    42A      0.114078  
      43A      0.138273    44A      0.156189    45A      0.163201  
      46A      0.167376    47A      0.183879    48A      0.190145  
      49A      0.193718    50A      0.205685    51A      0.214290  
      52A      0.225228    53A      0.244051    54A      0.251705  
      55A      0.254245    56A      0.262230    57A      0.271138  
      58A      0.277946    59A      0.281308    60A      0.287323  
      61A      0.290534    62A      0.293829    63A      0.303303  
      64A      0.313271    65A      0.318264    66A      0.320712  
      67A      0.327425    68A      0.334993    69A      0.338573  
      70A      0.350955    71A      0.360127    72A      0.373077  
      73A      0.379751    74A      0.386586    75A      0.392153  
      76A      0.399786    77A      0.408558    78A      0.417694  
      79A      0.427932    80A      0.431412    81A      0.433904  
      82A      0.441058    83A      0.448597    84A      0.455333  
      85A      0.467181    86A      0.480130    87A      0.485538  
      88A      0.493191    89A      0.502030    90A      0.504286  
      91A      0.514969    92A      0.523829    93A      0.534805  
      94A      0.540353    95A      0.548734    96A      0.551487  
      97A      0.563549    98A      0.564775    99A      0.569633  
     100A      0.577368   101A      0.586503   102A      0.591306  
     103A      0.604641   104A      0.612607   105A      0.618900  
     106A      0.641268   107A      0.645871   108A      0.669576  
     109A      0.682164   110A      0.682687   111A      0.695864  
     112A      0.715268   113A      0.735788   114A      0.745600  
     115A      0.750934   116A      0.770329   117A      0.777733  
     118A      0.794911   119A      0.799391   120A      0.799633  
     121A      0.827447   122A      0.835758   123A      0.850690  
     124A      0.865615   125A      0.873498   126A      0.892536  
     127A      0.904335   128A      0.926770   129A      0.930203  
     130A      0.942929   131A      0.948164   132A      0.969454  
     133A      0.985152   134A      0.990870   135A      1.015859  
     136A      1.026289   137A      1.046030   138A      1.053402  
     139A      1.069766   140A      1.085575   141A      1.094566  
     142A      1.106769   143A      1.118177   144A      1.133841  
     145A      1.145272   146A      1.154203   147A      1.177213  
     148A      1.182953   149A      1.212688   150A      1.231899  
     151A      1.247965   152A      1.251895   153A      1.272691  
     154A      1.280446   155A      1.287655   156A      1.295814  
     157A      1.322686   158A      1.332592   159A      1.341969  
     160A      1.347340   161A      1.362548   162A      1.389390  
     163A      1.401005   164A      1.436364   165A      1.447436  
     166A      1.461274   167A      1.470814   168A      1.476516  
     169A      1.501242   170A      1.527189   171A      1.531961  
     172A      1.543075   173A      1.570120   174A      1.581979  
     175A      1.605741   176A      1.611898   177A      1.616969  
     178A      1.652402   179A      1.666105   180A      1.674998  
     181A      1.696257   182A      1.705586   183A      1.725390  
     184A      1.748490   185A      1.768720   186A      1.808191  
     187A      1.814103   188A      1.842926   189A      1.866568  
     190A      1.883024   191A      1.885065   192A      1.917332  
     193A      1.939901   194A      1.962949   195A      1.975579  
     196A      1.994796   197A      2.038360   198A      2.071361  
     199A      2.087927   200A      2.096330   201A      2.110161  
     202A      2.121192   203A      2.139381   204A      2.164915  
     205A      2.171552   206A      2.194097   207A      2.231299  
     208A      2.240960   209A      2.253856   210A      2.314134  
     211A      2.427293   212A      2.444315   213A      2.523911  
     214A      2.555720   215A      2.576082   216A      2.603357  
     217A      2.712206   218A      2.819494   219A      2.838217  
     220A      2.868652   221A      2.917927   222A      2.922249  
     223A      2.967148   224A      2.985899   225A      3.039306  
     226A      3.064472   227A      3.103646   228A      3.140575  
     229A      3.152174   230A      3.180552   231A      3.183582  
     232A      3.201795   233A      3.211403   234A      3.238543  
     235A      3.261825   236A      3.318340   237A      3.334800  
     238A      3.351367   239A      3.368584   240A      3.385017  
     241A      3.411619   242A      3.417154   243A      3.443246  
     244A      3.446678   245A      3.452962   246A      3.466304  
     247A      3.494063   248A      3.500790   249A      3.513525  
     250A      3.530272   251A      3.575880   252A      3.588588  
     253A      3.590055   254A      3.635954   255A      3.662722  
     256A      3.665908   257A      3.683878   258A      3.696324  
     259A      3.704912   260A      3.720338   261A      3.726177  
     262A      3.754382   263A      3.759635   264A      3.789519  
     265A      3.804874   266A      3.820852   267A      3.832472  
     268A      3.838116   269A      3.870397   270A      3.899520  
     271A      3.910719   272A      3.960452   273A      3.974132  
     274A      4.009071   275A      4.016852   276A      4.055845  
     277A      4.089909   278A      4.097946   279A      4.122406  
     280A      4.141721   281A      4.164804   282A      4.197872  
     283A      4.212641   284A      4.224707   285A      4.269706  
     286A      4.275429   287A      4.312324   288A      4.331378  
     289A      4.351861   290A      4.364542   291A      4.380187  
     292A      4.384464   293A      4.399925   294A      4.420094  
     295A      4.429503   296A      4.463743   297A      4.479468  
     298A      4.518227   299A      4.525645   300A      4.541766  
     301A      4.596282   302A      4.599921   303A      4.624757  
     304A      4.644207   305A      4.668671   306A      4.676762  
     307A      4.716176   308A      4.732100   309A      4.764797  
     310A      4.779803   311A      4.812662   312A      4.871389  
     313A      4.879780   314A      4.979811   315A      5.045712  
     316A      5.084149   317A      5.095954   318A      5.102076  
     319A      5.124984   320A      5.143865   321A      5.157160  
     322A      5.183014   323A      5.206856   324A      5.230521  
     325A      5.266596   326A      5.283709   327A      5.319188  
     328A      5.337076   329A      5.393773   330A      5.406865  
     331A      5.430719   332A      5.459739   333A      5.499671  
     334A      5.554865   335A      5.573354   336A      5.586495  
     337A      5.655337   338A      5.664282   339A      5.697666  
     340A      5.721558   341A      5.741030   342A      5.753683  
     343A      5.784725   344A      5.817568   345A      5.864368  
     346A      5.903447   347A      5.946549   348A      5.968990  
     349A      5.995780   350A      6.043778   351A      6.052883  
     352A      6.064950   353A      6.100954   354A      6.158014  
     355A      6.175669   356A      6.199421   357A      6.245822  
     358A      6.288243   359A      6.321764   360A      6.359592  
     361A      6.486098   362A      6.604671   363A      6.757532  
     364A      6.897763   365A      6.968702   366A      7.135295  
     367A      7.206661   368A      7.290820   369A      7.319015  
     370A      7.477395   371A     24.584846   372A     24.952602  
     373A     34.181041   374A     34.272383   375A     34.685619  
     376A     35.530511   377A     35.621330   378A     35.884073  
     379A     44.053552   380A    118.935505  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.37793610430981

   => Energetics <=

    Nuclear Repulsion Energy =            381.2713417906950895
    One-Electron Energy =               -1607.4284390778993838
    Two-Electron Energy =                 685.7791611828945406
    Total Energy =                       -540.3779361043098106



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:    33.1044      Y:   -29.4682      Z:  -108.6593

  Electronic Dipole Moment: [e a0]
     X:   -34.2693      Y:    30.9320      Z:   112.4370

  Dipole Moment: [e a0]
     X:    -1.1649      Y:     1.4638      Z:     3.7777     Total:     4.2156

  Dipole Moment: [D]
     X:    -2.9609      Y:     3.7207      Z:     9.6021     Total:    10.7149


*** tstop() called on g1 at Wed Mar 13 12:45:08 2019
Module time:
	user time   =     126.06 seconds =       2.10 minutes
	system time =       1.15 seconds =       0.02 minutes
	total time  =         38 seconds =       0.63 minutes
Total time:
	user time   =    1521.12 seconds =      25.35 minutes
	system time =      14.82 seconds =       0.25 minutes
	total time  =        493 seconds =       8.22 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:45:08 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.3779361043098106 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4778235306959724 [Eh]
	 Opposite-Spin Energy      =      -1.2221256126655211 [Eh]
	 Correlation Energy        =      -1.6999491433614935 [Eh]
	 Total Energy              =    -542.0778852476712473 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1592745102319908 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4665507351986253 [Eh]
	 SCS Correlation Energy    =      -1.6258252454306161 [Eh]
	 SCS Total Energy          =    -542.0037613497404436 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:45:13 2019
Module time:
	user time   =      13.75 seconds =       0.23 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1534.87 seconds =      25.58 minutes
	system time =      15.27 seconds =       0.25 minutes
	total time  =        498 seconds =       8.30 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.07788524767125)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.057906007250        0.000000000000        0.000000000000
        2     -542.077885247671      -12.537163166878      -12.537163166878

   => 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   -12.537163
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 12:45:13 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10167  B =      0.01864  C =      0.01729 [cm^-1]
  Rotational constants: A =   3047.92571  B =    558.76100  C =    518.23440 [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        136     136       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 2.4866215634E-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:   -30.97062488682775   -3.09706e+01   2.21807e-01 
   @DF-RHF iter   1:  -181.08320357335015   -1.50113e+02   2.14331e-01 
   @DF-RHF iter   2:  -289.87956238422674   -1.08796e+02   1.21080e-01 DIIS
   @DF-RHF iter   3:  -295.22279193200001   -5.34323e+00   2.54110e-02 DIIS
   @DF-RHF iter   4:  -296.67815870176321   -1.45537e+00   6.07102e-03 DIIS
   @DF-RHF iter   5:  -296.72660200366471   -4.84433e-02   1.06080e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72938122789941   -2.77922e-03   1.90242e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72938473709911   -3.50920e-06   4.16034e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72938473711821   -1.90994e-11   3.76934e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.444446     2A     -5.293051     3A     -5.292714  
       4A     -5.292612     5A     -1.986572     6A     -1.986490  
       7A     -1.986393     8A     -1.986072     9A     -1.986065  
      10A     -0.589598    11A     -0.110319    12A     -0.110020  
      13A     -0.109744  

    Virtual:                                                              

      14A      0.244486    15A      0.276594    16A      0.303548  
      17A      0.357948    18A      0.371044    19A      0.406785  
      20A      0.437400    21A      0.465337    22A      0.475328  
      23A      0.538393    24A      0.572714    25A      0.623077  
      26A      0.654968    27A      0.667334    28A      0.671904  
      29A      0.726926    30A      0.740483    31A      0.744610  
      32A      0.765158    33A      0.792748    34A      0.810571  
      35A      0.850834    36A      0.865330    37A      0.871444  
      38A      0.910906    39A      0.917189    40A      0.952828  
      41A      0.970410    42A      0.985349    43A      1.068586  
      44A      1.082629    45A      1.088165    46A      1.154384  
      47A      1.205084    48A      1.270835    49A      1.292640  
      50A      1.302449    51A      1.438094    52A      1.507409  
      53A      1.733874    54A      1.760947    55A      1.824687  
      56A      1.841602    57A      1.902422    58A      1.925415  
      59A      1.996102    60A      2.046560    61A      2.128382  
      62A      2.178312    63A      2.180584    64A      2.209200  
      65A      2.227950    66A      2.301868    67A      2.342328  
      68A      2.357207    69A      2.378328    70A      2.396068  
      71A      2.417971    72A      2.437242    73A      2.446653  
      74A      2.481727    75A      2.502585    76A      2.522886  
      77A      2.565904    78A      2.615489    79A      2.672455  
      80A      2.764032    81A      2.792869    82A      2.822991  
      83A      2.884949    84A      2.969684    85A      3.022240  
      86A      3.039116    87A      3.075720    88A      3.113856  
      89A      3.167125    90A      3.212237    91A      3.301234  
      92A      3.352207    93A      3.382064    94A      3.418620  
      95A      3.451746    96A      3.529814    97A      3.604090  
      98A      3.637088    99A      3.676969   100A      3.767584  
     101A      4.064064   102A      4.067961   103A      4.085459  
     104A      4.165325   105A      4.221981   106A      4.231704  
     107A      4.274174   108A      4.408008   109A      4.422744  
     110A      4.479092   111A      4.515546   112A      4.522392  
     113A      4.594688   114A      4.666786   115A      4.787508  
     116A      4.921292   117A      5.048532   118A      5.167434  
     119A      5.214693   120A      5.355384   121A      5.385501  
     122A      5.569566   123A      6.007526   124A      6.323122  
     125A      6.344524   126A      6.447450   127A      6.504468  
     128A     19.523176   129A     19.545433   130A     19.612891  
     131A     19.774898   132A     19.956399   133A     26.867278  
     134A     27.038252   135A     27.076683   136A     56.864245  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72938473711821

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.1105761502321911
    Two-Electron Energy =                 228.3811914131139531
    Total Energy =                       -296.7293847371182665


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10167  B =      0.01864  C =      0.01729 [cm^-1]
  Rotational constants: A =   3047.92571  B =    558.76100  C =    518.23440 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2121571593E-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:  -296.73384776663977   -2.96734e+02   7.35974e-04 
   @DF-RHF iter   1:  -296.74259450508436   -8.74674e-03   1.04407e-04 
   @DF-RHF iter   2:  -296.74345945496225   -8.64950e-04   3.48132e-05 DIIS
   @DF-RHF iter   3:  -296.74358402653002   -1.24572e-04   1.12653e-05 DIIS
   @DF-RHF iter   4:  -296.74358972272586   -5.69620e-06   3.53399e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74359059432351   -8.71598e-07   3.37158e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74359059432447   -9.66338e-13   3.17901e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464676     2A     -5.312859     3A     -5.312858  
       4A     -5.312856     5A     -2.006754     6A     -2.006753  
       7A     -2.006752     8A     -2.006750     9A     -2.006749  
      10A     -0.607699    11A     -0.126080    12A     -0.126068  
      13A     -0.126048  

    Virtual:                                                              

      14A      0.157455    15A      0.163559    16A      0.172248  
      17A      0.175032    18A      0.194647    19A      0.210329  
      20A      0.221045    21A      0.246506    22A      0.246976  
      23A      0.283023    24A      0.296881    25A      0.299970  
      26A      0.312029    27A      0.318153    28A      0.328258  
      29A      0.336709    30A      0.349651    31A      0.351743  
      32A      0.361062    33A      0.376433    34A      0.386656  
      35A      0.395083    36A      0.397870    37A      0.406432  
      38A      0.407537    39A      0.412860    40A      0.418185  
      41A      0.427441    42A      0.433732    43A      0.446239  
      44A      0.453101    45A      0.455105    46A      0.465733  
      47A      0.470779    48A      0.494755    49A      0.498984  
      50A      0.504942    51A      0.515974    52A      0.520999  
      53A      0.527681    54A      0.541481    55A      0.544317  
      56A      0.555592    57A      0.564251    58A      0.578312  
      59A      0.586372    60A      0.598188    61A      0.602729  
      62A      0.611232    63A      0.617661    64A      0.623241  
      65A      0.630574    66A      0.638742    67A      0.644212  
      68A      0.652607    69A      0.671603    70A      0.682591  
      71A      0.690093    72A      0.704984    73A      0.717957  
      74A      0.729525    75A      0.737328    76A      0.743051  
      77A      0.750974    78A      0.753772    79A      0.772760  
      80A      0.776783    81A      0.782127    82A      0.795483  
      83A      0.814868    84A      0.826140    85A      0.831028  
      86A      0.837910    87A      0.844828    88A      0.855473  
      89A      0.870461    90A      0.875900    91A      0.884386  
      92A      0.896259    93A      0.913538    94A      0.921335  
      95A      0.931576    96A      0.935804    97A      0.946750  
      98A      0.953309    99A      0.976751   100A      0.982652  
     101A      1.007937   102A      1.017070   103A      1.022195  
     104A      1.040555   105A      1.063713   106A      1.070844  
     107A      1.088818   108A      1.097767   109A      1.116905  
     110A      1.135157   111A      1.143654   112A      1.189831  
     113A      1.230207   114A      1.244236   115A      1.295333  
     116A      1.332689   117A      1.363436   118A      1.384960  
     119A      1.400778   120A      1.403004   121A      1.433599  
     122A      1.440159   123A      1.446362   124A      1.456904  
     125A      1.459880   126A      1.482735   127A      1.487058  
     128A      1.499890   129A      1.521557   130A      1.532304  
     131A      1.548329   132A      1.569311   133A      1.574012  
     134A      1.580664   135A      1.585241   136A      1.607651  
     137A      1.625558   138A      1.633243   139A      1.646816  
     140A      1.668089   141A      1.679301   142A      1.687996  
     143A      1.696281   144A      1.704859   145A      1.728345  
     146A      1.736300   147A      1.739627   148A      1.761089  
     149A      1.763898   150A      1.776121   151A      1.785076  
     152A      1.795476   153A      1.803071   154A      1.822115  
     155A      1.846918   156A      1.869430   157A      1.887965  
     158A      1.900846   159A      1.913484   160A      1.924750  
     161A      1.928461   162A      1.958248   163A      1.962669  
     164A      1.973886   165A      1.984256   166A      2.001685  
     167A      2.009737   168A      2.035384   169A      2.062708  
     170A      2.093935   171A      2.102291   172A      2.120202  
     173A      2.127748   174A      2.141133   175A      2.176089  
     176A      2.195698   177A      2.226941   178A      2.229120  
     179A      2.248174   180A      2.274724   181A      2.315313  
     182A      2.320476   183A      2.355524   184A      2.381938  
     185A      2.391003   186A      2.448970   187A      2.480648  
     188A      2.486987   189A      2.560107   190A      2.592125  
     191A      2.598272   192A      2.625586   193A      2.650992  
     194A      2.677662   195A      2.715950   196A      2.783376  
     197A      2.832182   198A      2.859651   199A      2.895445  
     200A      2.968326   201A      3.025665   202A      3.085025  
     203A      3.222224   204A      3.253301   205A      3.285616  
     206A      3.398779   207A      3.410366   208A      3.604339  
     209A      3.673077   210A      3.777248   211A      3.788520  
     212A      3.803988   213A      3.816147   214A      3.825651  
     215A      3.854313   216A      3.879590   217A      3.908720  
     218A      3.939774   219A      3.956291   220A      3.990071  
     221A      4.007625   222A      4.019168   223A      4.025747  
     224A      4.058460   225A      4.086472   226A      4.110242  
     227A      4.145832   228A      4.148829   229A      4.169499  
     230A      4.218479   231A      4.224839   232A      4.229540  
     233A      4.290259   234A      4.308071   235A      4.321358  
     236A      4.375582   237A      4.404500   238A      4.417057  
     239A      4.439634   240A      4.462443   241A      4.509787  
     242A      4.523466   243A      4.544478   244A      4.571015  
     245A      4.582352   246A      4.606257   247A      4.625565  
     248A      4.670796   249A      4.688066   250A      4.730783  
     251A      4.749052   252A      4.759995   253A      4.782286  
     254A      4.811011   255A      4.818863   256A      4.830547  
     257A      4.843746   258A      4.857988   259A      4.866945  
     260A      4.883065   261A      4.897499   262A      4.910216  
     263A      4.930988   264A      4.944481   265A      4.955254  
     266A      4.964129   267A      4.980433   268A      5.003104  
     269A      5.016554   270A      5.020079   271A      5.029840  
     272A      5.035244   273A      5.058649   274A      5.069210  
     275A      5.070931   276A      5.088979   277A      5.102006  
     278A      5.121269   279A      5.133643   280A      5.171007  
     281A      5.185893   282A      5.206383   283A      5.231891  
     284A      5.257008   285A      5.266294   286A      5.294521  
     287A      5.343806   288A      5.375795   289A      5.399208  
     290A      5.401163   291A      5.444107   292A      5.497573  
     293A      5.501736   294A      5.554827   295A      5.566420  
     296A      5.583189   297A      5.604555   298A      5.656091  
     299A      5.667139   300A      5.731912   301A      5.748544  
     302A      5.801372   303A      5.906729   304A      5.953736  
     305A      5.979676   306A      6.027014   307A      6.046164  
     308A      6.130179   309A      6.152844   310A      6.215125  
     311A      6.322319   312A      6.349241   313A      6.359505  
     314A      6.451897   315A      6.485244   316A      6.515898  
     317A      6.559821   318A      6.586824   319A      6.604084  
     320A      6.651629   321A      6.659062   322A      6.718376  
     323A      6.812555   324A      6.876431   325A      6.897042  
     326A      6.929169   327A      6.935315   328A      7.083634  
     329A      7.108325   330A      7.234649   331A      7.253990  
     332A      7.267019   333A      7.377411   334A      7.408740  
     335A      7.436332   336A      7.491172   337A      7.524406  
     338A      7.551408   339A      7.585556   340A      7.627194  
     341A      7.686589   342A      7.698838   343A      7.723536  
     344A      7.790954   345A      7.929110   346A      7.956349  
     347A      8.042928   348A      8.080790   349A      8.112188  
     350A      8.171983   351A      8.223195   352A      8.291211  
     353A      8.468832   354A      8.488207   355A      8.782426  
     356A      8.830089   357A      8.926328   358A      8.971388  
     359A      9.067693   360A      9.529723   361A      9.568914  
     362A      9.631583   363A      9.740730   364A      9.917845  
     365A      9.988146   366A     11.640180   367A     11.799241  
     368A     15.056971   369A     15.124070   370A     15.462446  
     371A     35.639712   372A     35.720192   373A     35.972868  
     374A     44.141322   375A     67.509854   376A     67.749130  
     377A     94.808143   378A     94.926366   379A     95.350200  
     380A    119.052420  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74359059432447

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6413755208039902
    Two-Electron Energy =                 227.8977849264795168
    Total Energy =                       -296.7435905943244734



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:    33.1044      Y:   -29.4682      Z:  -113.3836

  Electronic Dipole Moment: [e a0]
     X:   -34.4286      Y:    30.6473      Z:   117.9178

  Dipole Moment: [e a0]
     X:    -1.3242      Y:     1.1791      Z:     4.5342     Total:     4.8686

  Dipole Moment: [D]
     X:    -3.3658      Y:     2.9969      Z:    11.5249     Total:    12.3747


*** tstop() called on g1 at Wed Mar 13 12:45:44 2019
Module time:
	user time   =      92.28 seconds =       1.54 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =    1627.54 seconds =      27.13 minutes
	system time =      15.84 seconds =       0.26 minutes
	total time  =        529 seconds =       8.82 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:45:44 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435905943244734 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2143166193985209 [Eh]
	 Opposite-Spin Energy      =      -0.3885749860214145 [Eh]
	 Correlation Energy        =      -0.6028916054199354 [Eh]
	 Total Energy              =    -297.3464821997444005 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0714388731328403 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4662899832256974 [Eh]
	 SCS Correlation Energy    =      -0.5377288563585376 [Eh]
	 SCS Total Energy          =    -297.2813194506829859 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:45:47 2019
Module time:
	user time   =       9.77 seconds =       0.16 minutes
	system time =       0.30 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    1637.31 seconds =      27.29 minutes
	system time =      16.15 seconds =       0.27 minutes
	total time  =        532 seconds =       8.87 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34648219974440)

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


*** tstart() called on g1
*** at Wed Mar 13 12:45:47 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10167  B =      0.01864  C =      0.01729 [cm^-1]
  Rotational constants: A =   3047.92571  B =    558.76100  C =    518.23440 [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        136     136       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 2.4866215634E-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:  -241.08598616206251   -2.41086e+02   6.54065e-02 
   @DF-RHF iter   1:  -243.23020276878680   -2.14422e+00   8.13200e-03 
   @DF-RHF iter   2:  -243.36166356892801   -1.31461e-01   3.34622e-03 DIIS
   @DF-RHF iter   3:  -243.38572147831914   -2.40579e-02   7.96087e-04 DIIS
   @DF-RHF iter   4:  -243.38799945787343   -2.27798e-03   1.99633e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38817645637704   -1.76999e-04   6.40690e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38817645819850   -1.82146e-09   3.45244e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794477     2A    -15.792456     3A    -15.792321  
       4A    -11.601399     5A    -11.447591     6A     -1.525636  
       7A     -1.389885     8A     -1.376054     9A     -1.136039  
      10A     -1.038047    11A     -0.980157    12A     -0.940867  
      13A     -0.865352    14A     -0.861930    15A     -0.828069  
      16A     -0.801205    17A     -0.746846    18A     -0.727765  
      19A     -0.624107    20A     -0.594316  

    Virtual:                                                              

      21A     -0.018048    22A      0.004146    23A      0.020542  
      24A      0.023441    25A      0.049575    26A      0.057107  
      27A      0.082840    28A      0.113544    29A      0.118486  
      30A      0.126804    31A      0.140120    32A      0.166065  
      33A      0.184248    34A      0.224973    35A      0.285925  
      36A      0.323112    37A      0.328260    38A      0.380508  
      39A      0.489588    40A      0.516534    41A      0.526481  
      42A      0.563416    43A      0.569916    44A      0.579879  
      45A      0.648723    46A      0.693609    47A      0.716663  
      48A      0.720887    49A      0.726055    50A      0.739315  
      51A      0.776026    52A      0.781058    53A      0.795612  
      54A      0.815233    55A      0.843605    56A      0.865735  
      57A      0.895023    58A      0.896756    59A      0.907983  
      60A      0.934825    61A      0.972965    62A      0.978678  
      63A      0.984938    64A      1.043339    65A      1.067783  
      66A      1.106559    67A      1.143212    68A      1.176729  
      69A      1.207817    70A      1.234603    71A      1.288256  
      72A      1.300461    73A      1.325951    74A      1.359120  
      75A      1.386634    76A      1.411107    77A      1.490534  
      78A      1.509517    79A      1.533853    80A      1.581283  
      81A      1.645158    82A      1.727049    83A      1.766867  
      84A      1.790786    85A      1.870155    86A      1.902001  
      87A      1.926985    88A      1.936932    89A      1.948473  
      90A      1.976082    91A      1.987898    92A      2.018468  
      93A      2.034242    94A      2.101950    95A      2.120163  
      96A      2.124771    97A      2.180512    98A      2.274923  
      99A      2.341090   100A      2.425452   101A      2.436840  
     102A      2.447834   103A      2.509345   104A      2.564608  
     105A      2.617194   106A      2.634617   107A      2.653980  
     108A      2.687889   109A      2.783958   110A      2.808025  
     111A      2.937401   112A      2.973366   113A      3.075639  
     114A      3.124905   115A      3.156847   116A      3.177122  
     117A      3.199083   118A      3.259969   119A      3.344927  
     120A      3.387084   121A      3.426534   122A      3.814822  
     123A      3.882894   124A      7.729544   125A      7.743588  
     126A      7.836568   127A      9.277483   128A     10.146048  
     129A     10.156547   130A     10.216753   131A     10.315814  
     132A     10.406209   133A     54.082258   134A     54.148500  
     135A     54.546014   136A    128.651022  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38817645819850

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9333756112768015
    Two-Electron Energy =                 266.1021672687509181
    Total Energy =                       -243.3881764581985294


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10167  B =      0.01864  C =      0.01729 [cm^-1]
  Rotational constants: A =   3047.92571  B =    558.76100  C =    518.23440 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2121571593E-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:  -243.52218353084322   -2.43522e+02   1.00259e-02 
   @DF-RHF iter   1:  -243.66247708426002   -1.40294e-01   3.15369e-04 
   @DF-RHF iter   2:  -243.66335832781812   -8.81244e-04   5.55145e-05 DIIS
   @DF-RHF iter   3:  -243.66341754389546   -5.92161e-05   2.06634e-05 DIIS
   @DF-RHF iter   4:  -243.66342665317848   -9.10928e-06   5.02957e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66342755523547   -9.02057e-07   1.06679e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66342755523550   -2.84217e-14   5.69452e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789324     2A    -15.788820     3A    -15.787139  
       4A    -11.595539     5A    -11.439989     6A     -1.535012  
       7A     -1.400216     8A     -1.387049     9A     -1.142792  
      10A     -1.041839    11A     -0.976782    12A     -0.938229  
      13A     -0.861507    14A     -0.858885    15A     -0.826078  
      16A     -0.797336    17A     -0.745451    18A     -0.727055  
      19A     -0.622207    20A     -0.592666  

    Virtual:                                                              

      21A     -0.082508    22A     -0.065840    23A     -0.058183  
      24A     -0.053048    25A     -0.025595    26A     -0.021955  
      27A     -0.016723    28A     -0.014178    29A     -0.008421  
      30A      0.001061    31A      0.014528    32A      0.035552  
      33A      0.044944    34A      0.050434    35A      0.053681  
      36A      0.060878    37A      0.069563    38A      0.074410  
      39A      0.078553    40A      0.085403    41A      0.093075  
      42A      0.105032    43A      0.114728    44A      0.128643  
      45A      0.138197    46A      0.140458    47A      0.150179  
      48A      0.153170    49A      0.162501    50A      0.167757  
      51A      0.173843    52A      0.179085    53A      0.185991  
      54A      0.194339    55A      0.199416    56A      0.202878  
      57A      0.211027    58A      0.227314    59A      0.231048  
      60A      0.232910    61A      0.238259    62A      0.249255  
      63A      0.257293    64A      0.260788    65A      0.267316  
      66A      0.278780    67A      0.281685    68A      0.295520  
      69A      0.302238    70A      0.304438    71A      0.310413  
      72A      0.319014    73A      0.324665    74A      0.329569  
      75A      0.341477    76A      0.355864    77A      0.364873  
      78A      0.366772    79A      0.370269    80A      0.379260  
      81A      0.392287    82A      0.407462    83A      0.410944  
      84A      0.415152    85A      0.425567    86A      0.436231  
      87A      0.439574    88A      0.445078    89A      0.456068  
      90A      0.460221    91A      0.469291    92A      0.477044  
      93A      0.483350    94A      0.512282    95A      0.527171  
      96A      0.528081    97A      0.543348    98A      0.558827  
      99A      0.563627   100A      0.568260   101A      0.581733  
     102A      0.618171   103A      0.623228   104A      0.633115  
     105A      0.653352   106A      0.665716   107A      0.678855  
     108A      0.685665   109A      0.688140   110A      0.706993  
     111A      0.716301   112A      0.724584   113A      0.738054  
     114A      0.739477   115A      0.749283   116A      0.758426  
     117A      0.767697   118A      0.778826   119A      0.797799  
     120A      0.801026   121A      0.813507   122A      0.828838  
     123A      0.843558   124A      0.860618   125A      0.876364  
     126A      0.885298   127A      0.905073   128A      0.917623  
     129A      0.929157   130A      0.951636   131A      0.973733  
     132A      0.991320   133A      0.996837   134A      1.011228  
     135A      1.015536   136A      1.029657   137A      1.062626  
     138A      1.081784   139A      1.084577   140A      1.109909  
     141A      1.131018   142A      1.142725   143A      1.149781  
     144A      1.169260   145A      1.183414   146A      1.202864  
     147A      1.207625   148A      1.223972   149A      1.248954  
     150A      1.271805   151A      1.283975   152A      1.306224  
     153A      1.324365   154A      1.337803   155A      1.346191  
     156A      1.361447   157A      1.375609   158A      1.408870  
     159A      1.427109   160A      1.451875   161A      1.455785  
     162A      1.482750   163A      1.492968   164A      1.520863  
     165A      1.527716   166A      1.562781   167A      1.580622  
     168A      1.605403   169A      1.620726   170A      1.632847  
     171A      1.659815   172A      1.670587   173A      1.728204  
     174A      1.740668   175A      1.751863   176A      1.834161  
     177A      1.864293   178A      1.884575   179A      1.895766  
     180A      1.915215   181A      1.942524   182A      1.946831  
     183A      1.961905   184A      1.968360   185A      1.985573  
     186A      2.006447   187A      2.015037   188A      2.031001  
     189A      2.052956   190A      2.075008   191A      2.098247  
     192A      2.109499   193A      2.133538   194A      2.194197  
     195A      2.223856   196A      2.245287   197A      2.264599  
     198A      2.269486   199A      2.308295   200A      2.314805  
     201A      2.347270   202A      2.388579   203A      2.412138  
     204A      2.432821   205A      2.440169   206A      2.461747  
     207A      2.469747   208A      2.581005   209A      2.691416  
     210A      2.699958   211A      2.736570   212A      2.782113  
     213A      2.799849   214A      2.830144   215A      2.842073  
     216A      2.895399   217A      2.919616   218A      2.962800  
     219A      2.993021   220A      3.005042   221A      3.036036  
     222A      3.043404   223A      3.061122   224A      3.068893  
     225A      3.089739   226A      3.114249   227A      3.176350  
     228A      3.193333   229A      3.210400   230A      3.246440  
     231A      3.256025   232A      3.269438   233A      3.280852  
     234A      3.300523   235A      3.305536   236A      3.315382  
     237A      3.343381   238A      3.347067   239A      3.355053  
     240A      3.382432   241A      3.407040   242A      3.438275  
     243A      3.449564   244A      3.470077   245A      3.514793  
     246A      3.540688   247A      3.554643   248A      3.571530  
     249A      3.605571   250A      3.615192   251A      3.623556  
     252A      3.664258   253A      3.671721   254A      3.682098  
     255A      3.713052   256A      3.725071   257A      3.759805  
     258A      3.804180   259A      3.828393   260A      3.846459  
     261A      3.907917   262A      3.939036   263A      3.951035  
     264A      3.969553   265A      3.985797   266A      4.046425  
     267A      4.047425   268A      4.065168   269A      4.111147  
     270A      4.117242   271A      4.156708   272A      4.177457  
     273A      4.199585   274A      4.213734   275A      4.221338  
     276A      4.232511   277A      4.248896   278A      4.261863  
     279A      4.277350   280A      4.305685   281A      4.316832  
     282A      4.360351   283A      4.370983   284A      4.384928  
     285A      4.413594   286A      4.441657   287A      4.451585  
     288A      4.483327   289A      4.492974   290A      4.513804  
     291A      4.542491   292A      4.573242   293A      4.580369  
     294A      4.613023   295A      4.623882   296A      4.657442  
     297A      4.717931   298A      4.743186   299A      4.830413  
     300A      4.892305   301A      4.931595   302A      4.947212  
     303A      4.955180   304A      4.972513   305A      4.989825  
     306A      5.001784   307A      5.032003   308A      5.053930  
     309A      5.072122   310A      5.104535   311A      5.122316  
     312A      5.166651   313A      5.214377   314A      5.250406  
     315A      5.276516   316A      5.291586   317A      5.345236  
     318A      5.399549   319A      5.413314   320A      5.425435  
     321A      5.493139   322A      5.505992   323A      5.536992  
     324A      5.564678   325A      5.584267   326A      5.590691  
     327A      5.629484   328A      5.657546   329A      5.698365  
     330A      5.751950   331A      5.792680   332A      5.817595  
     333A      5.837799   334A      5.888274   335A      5.897728  
     336A      5.899607   337A      5.949476   338A      5.998641  
     339A      6.021215   340A      6.043526   341A      6.091844  
     342A      6.132193   343A      6.170745   344A      6.197541  
     345A      6.328581   346A      6.447825   347A      6.604888  
     348A      6.744901   349A      6.817695   350A      6.983880  
     351A      7.056185   352A      7.136063   353A      7.167820  
     354A      7.323366   355A     10.076701   356A     10.081997  
     357A     10.093612   358A     10.132191   359A     10.137431  
     360A     10.152426   361A     10.207137   362A     10.289007  
     363A     10.361972   364A     10.669353   365A     12.598436  
     366A     12.607695   367A     12.716476   368A     12.759381  
     369A     12.812428   370A     17.280740   371A     24.424574  
     372A     24.787026   373A     34.029655   374A     34.107391  
     375A     34.527308   376A     84.148421   377A     84.243108  
     378A     84.529780   379A     88.544494   380A    289.207136  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66342755523550

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.5050897006688047
    Two-Electron Energy =                 266.3986302611059500
    Total Energy =                       -243.6634275552355007



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:     0.0110      Y:     0.5621      Z:    -0.0074

  Dipole Moment: [e a0]
     X:     0.0110      Y:     0.5621      Z:    -0.0074     Total:     0.5622

  Dipole Moment: [D]
     X:     0.0281      Y:     1.4287      Z:    -0.0187     Total:     1.4291


*** tstop() called on g1 at Wed Mar 13 12:46:24 2019
Module time:
	user time   =     104.69 seconds =       1.74 minutes
	system time =       0.79 seconds =       0.01 minutes
	total time  =         37 seconds =       0.62 minutes
Total time:
	user time   =    1742.00 seconds =      29.03 minutes
	system time =      16.94 seconds =       0.28 minutes
	total time  =        569 seconds =       9.48 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:46:24 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6634275552355007 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2394952822050422 [Eh]
	 Opposite-Spin Energy      =      -0.8075154825311939 [Eh]
	 Correlation Energy        =      -1.0470107647362361 [Eh]
	 Total Energy              =    -244.7104383199717290 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0798317607350141 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9690185790374326 [Eh]
	 SCS Correlation Energy    =      -1.0488503397724467 [Eh]
	 SCS Total Energy          =    -244.7122778950079578 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:46:29 2019
Module time:
	user time   =      10.63 seconds =       0.18 minutes
	system time =       0.36 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1752.63 seconds =      29.21 minutes
	system time =      17.30 seconds =       0.29 minutes
	total time  =        574 seconds =       9.57 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71043831997173)

   ==> 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 12:46:29 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10167  B =      0.01864  C =      0.01729 [cm^-1]
  Rotational constants: A =   3047.92571  B =    558.76100  C =    518.23440 [MHz]
  Nuclear repulsion =  375.818483919069479

  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        136     136       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 2.4866215634E-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:  -288.46958653131986   -2.88470e+02   2.22900e-01 
   @DF-RHF iter   1:  -437.12048778818649   -1.48651e+02   1.95435e-01 
   @DF-RHF iter   2:  -450.26998846064561   -1.31495e+01   1.65650e-01 DIIS
   @DF-RHF iter   3:  -514.26493801574145   -6.39949e+01   8.22866e-02 DIIS
   @DF-RHF iter   4:  -480.09851473648541    3.41664e+01   9.57801e-02 DIIS
   @DF-RHF iter   5:  -538.74618556892540   -5.86477e+01   1.62354e-02 DIIS
   @DF-RHF iter   6:  -539.68495531480039   -9.38770e-01   1.28921e-02 DIIS
   @DF-RHF iter   7:  -540.06063432117878   -3.75679e-01   3.97049e-03 DIIS
   @DF-RHF iter   8:  -540.10700417709313   -4.63699e-02   1.99048e-03 SOSCF, nmicro = 11
   @DF-RHF iter   9:  -540.12097941235777   -1.39752e-02   6.79976e-05 SOSCF, nmicro = 11
   @DF-RHF iter  10:  -540.12102495083161   -4.55385e-05   7.84885e-07 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.12102495347449   -2.64288e-09   7.99630e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.638385     2A    -15.638325     3A    -15.617891  
       4A    -11.439033     5A    -11.282453     6A     -7.573425  
       7A     -5.422626     8A     -5.421943     9A     -5.421552  
      10A     -2.117333    11A     -2.116817    12A     -2.116460  
      13A     -2.116091    14A     -2.116023    15A     -1.368023  
      16A     -1.234016    17A     -1.221700    18A     -0.978100  
      19A     -0.883041    20A     -0.823989    21A     -0.787396  
      22A     -0.776927    23A     -0.710759    24A     -0.709114  
      25A     -0.643541    26A     -0.637970    27A     -0.592606  
      28A     -0.568949    29A     -0.474014    30A     -0.450197  
      31A     -0.255125    32A     -0.247756    33A     -0.203150  

    Virtual:                                                              

      34A      0.123700    35A      0.159226    36A      0.165788  
      37A      0.172808    38A      0.193989    39A      0.216768  
      40A      0.251172    41A      0.263143    42A      0.289248  
      43A      0.342195    44A      0.398283    45A      0.462019  
      46A      0.469693    47A      0.520306    48A      0.562148  
      49A      0.608583    50A      0.626273    51A      0.636414  
      52A      0.659757    53A      0.669525    54A      0.678288  
      55A      0.693301    56A      0.701865    57A      0.728453  
      58A      0.757404    59A      0.764516    60A      0.779288  
      61A      0.805116    62A      0.851608    63A      0.864597  
      64A      0.881461    65A      0.901160    66A      0.907732  
      67A      0.932809    68A      0.943515    69A      0.981208  
      70A      1.009668    71A      1.029873    72A      1.031943  
      73A      1.055447    74A      1.067697    75A      1.123711  
      76A      1.210855    77A      1.246452    78A      1.285413  
      79A      1.372996    80A      1.426278    81A      1.445304  
      82A      1.454361    83A      1.481719    84A      1.525279  
      85A      1.550584    86A      1.594476    87A      1.640375  
      88A      1.660470    89A      1.702366    90A      1.794866  
      91A      1.871027    92A      1.906987    93A      1.937195  
      94A      2.018304    95A      2.054656    96A      2.078004  
      97A      2.087360    98A      2.099416    99A      2.124263  
     100A      2.141885   101A      2.169147   102A      2.186825  
     103A      2.255291   104A      2.272202   105A      2.276458  
     106A      2.334900   107A      2.428750   108A      2.499301  
     109A      2.572409   110A      2.588200   111A      2.603906  
     112A      2.664938   113A      2.721713   114A      2.772770  
     115A      2.790279   116A      2.807784   117A      2.841533  
     118A      2.942774   119A      2.966805   120A      3.095473  
     121A      3.131196   122A      3.233166   123A      3.286164  
     124A      3.315130   125A      3.333010   126A      3.354276  
     127A      3.415712   128A      3.496617   129A      3.538191  
     130A      3.585585   131A      3.972958   132A      4.038971  
     133A     19.395767   134A     19.432949   135A     19.660492  
     136A     56.737256  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.12102495347449

   => Energetics <=

    Nuclear Repulsion Energy =            375.8184839190694788
    One-Electron Energy =               -1596.6695630945146149
    Two-Electron Energy =                 680.7300542219707040
    Total Energy =                       -540.1210249534744889


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10167  B =      0.01864  C =      0.01729 [cm^-1]
  Rotational constants: A =   3047.92571  B =    558.76100  C =    518.23440 [MHz]
  Nuclear repulsion =  375.818483919069479

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2121571593E-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:  -540.25995046576020   -5.40260e+02   1.00906e-02 
   @DF-RHF iter   1:  -540.41250859516049   -1.52558e-01   3.37882e-04 
   @DF-RHF iter   2:  -540.41426926343638   -1.76067e-03   8.15680e-05 DIIS
   @DF-RHF iter   3:  -540.41444596803410   -1.76705e-04   4.28165e-05 DIIS
   @DF-RHF iter   4:  -540.41448529815432   -3.93301e-05   1.19738e-05 SOSCF, nmicro = 11
   @DF-RHF iter   5:  -540.41449293655182   -7.63840e-06   2.02294e-08 SOSCF, nmicro = 11
   @DF-RHF iter   6:  -540.41449293656433   -1.25056e-11   1.16706e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.637018     2A    -15.636964     3A    -15.621076  
       4A    -11.437430     5A    -11.278197     6A     -7.592750  
       7A     -5.441608     8A     -5.441088     9A     -5.440586  
      10A     -2.136605    11A     -2.136038    12A     -2.135553  
      13A     -2.135307    14A     -2.135220    15A     -1.381877  
      16A     -1.248574    17A     -1.236385    18A     -0.988405  
      19A     -0.890266    20A     -0.824501    21A     -0.789439  
      22A     -0.788207    23A     -0.710485    24A     -0.709309  
      25A     -0.646684    26A     -0.640302    27A     -0.595151  
      28A     -0.571384    29A     -0.475334    30A     -0.453155  
      31A     -0.270192    32A     -0.262610    33A     -0.216288  

    Virtual:                                                              

      34A      0.038874    35A      0.059816    36A      0.062273  
      37A      0.084159    38A      0.089938    39A      0.094520  
      40A      0.097949    41A      0.106855    42A      0.113185  
      43A      0.138546    44A      0.155856    45A      0.162603  
      46A      0.167039    47A      0.183783    48A      0.189554  
      49A      0.193474    50A      0.205057    51A      0.213835  
      52A      0.224681    53A      0.243769    54A      0.251097  
      55A      0.253046    56A      0.262416    57A      0.270723  
      58A      0.278303    59A      0.282306    60A      0.288122  
      61A      0.288861    62A      0.294277    63A      0.302628  
      64A      0.312160    65A      0.317732    66A      0.320247  
      67A      0.326503    68A      0.333670    69A      0.338044  
      70A      0.350611    71A      0.359331    72A      0.371272  
      73A      0.378635    74A      0.386141    75A      0.391641  
      76A      0.400238    77A      0.407182    78A      0.417713  
      79A      0.427258    80A      0.431382    81A      0.433829  
      82A      0.441184    83A      0.448020    84A      0.454580  
      85A      0.465893    86A      0.476254    87A      0.485165  
      88A      0.491896    89A      0.501171    90A      0.504844  
      91A      0.513114    92A      0.522885    93A      0.533789  
      94A      0.540445    95A      0.547798    96A      0.550628  
      97A      0.562196    98A      0.564084    99A      0.569183  
     100A      0.574337   101A      0.586009   102A      0.590635  
     103A      0.603348   104A      0.612035   105A      0.615187  
     106A      0.638060   107A      0.645432   108A      0.666498  
     109A      0.681137   110A      0.682970   111A      0.692187  
     112A      0.708843   113A      0.734533   114A      0.742283  
     115A      0.748623   116A      0.766083   117A      0.776518  
     118A      0.788133   119A      0.794322   120A      0.797220  
     121A      0.824604   122A      0.834951   123A      0.851325  
     124A      0.862179   125A      0.873262   126A      0.892313  
     127A      0.904106   128A      0.924669   129A      0.929071  
     130A      0.943016   131A      0.948232   132A      0.967647  
     133A      0.984174   134A      0.991728   135A      1.018028  
     136A      1.026851   137A      1.043449   138A      1.052513  
     139A      1.068632   140A      1.078838   141A      1.095887  
     142A      1.106201   143A      1.115865   144A      1.135504  
     145A      1.142461   146A      1.152453   147A      1.174609  
     148A      1.183479   149A      1.208896   150A      1.235217  
     151A      1.244290   152A      1.254015   153A      1.276531  
     154A      1.282652   155A      1.287784   156A      1.297963  
     157A      1.320565   158A      1.331021   159A      1.336184  
     160A      1.350611   161A      1.360459   162A      1.381366  
     163A      1.397189   164A      1.434337   165A      1.442841  
     166A      1.454157   167A      1.465843   168A      1.477945  
     169A      1.495654   170A      1.526748   171A      1.534454  
     172A      1.542449   173A      1.564007   174A      1.578073  
     175A      1.601969   176A      1.608730   177A      1.620371  
     178A      1.647006   179A      1.661392   180A      1.666994  
     181A      1.686521   182A      1.701458   183A      1.722681  
     184A      1.747235   185A      1.767311   186A      1.806183  
     187A      1.807225   188A      1.834894   189A      1.858615  
     190A      1.877273   191A      1.882864   192A      1.906502  
     193A      1.924071   194A      1.957820   195A      1.972411  
     196A      1.991776   197A      2.027244   198A      2.071071  
     199A      2.077943   200A      2.090063   201A      2.100363  
     202A      2.119438   203A      2.137230   204A      2.164667  
     205A      2.166211   206A      2.200725   207A      2.225045  
     208A      2.241639   209A      2.251878   210A      2.299668  
     211A      2.427292   212A      2.441755   213A      2.521958  
     214A      2.556087   215A      2.576021   216A      2.601604  
     217A      2.709409   218A      2.816665   219A      2.834611  
     220A      2.865202   221A      2.905466   222A      2.930220  
     223A      2.965164   224A      2.985721   225A      3.038955  
     226A      3.062828   227A      3.100208   228A      3.138340  
     229A      3.150872   230A      3.175503   231A      3.182544  
     232A      3.200868   233A      3.207422   234A      3.237524  
     235A      3.259787   236A      3.313526   237A      3.332181  
     238A      3.349762   239A      3.370897   240A      3.383322  
     241A      3.408304   242A      3.418011   243A      3.441853  
     244A      3.446095   245A      3.449997   246A      3.465632  
     247A      3.492424   248A      3.497512   249A      3.507091  
     250A      3.526963   251A      3.574284   252A      3.582952  
     253A      3.589085   254A      3.624871   255A      3.658958  
     256A      3.662721   257A      3.678475   258A      3.683406  
     259A      3.701845   260A      3.711377   261A      3.722062  
     262A      3.748588   263A      3.759443   264A      3.780344  
     265A      3.796440   266A      3.806748   267A      3.824259  
     268A      3.830571   269A      3.859731   270A      3.894865  
     271A      3.903824   272A      3.957568   273A      3.966974  
     274A      3.992961   275A      4.003188   276A      4.039340  
     277A      4.078959   278A      4.091676   279A      4.117407  
     280A      4.131245   281A      4.147960   282A      4.196614  
     283A      4.208485   284A      4.222266   285A      4.266762  
     286A      4.270100   287A      4.310034   288A      4.329960  
     289A      4.349755   290A      4.362671   291A      4.374610  
     292A      4.383084   293A      4.399063   294A      4.418002  
     295A      4.427532   296A      4.461821   297A      4.473520  
     298A      4.516072   299A      4.521976   300A      4.540179  
     301A      4.593035   302A      4.599489   303A      4.624889  
     304A      4.641048   305A      4.666320   306A      4.672431  
     307A      4.711096   308A      4.730094   309A      4.763526  
     310A      4.776951   311A      4.808656   312A      4.862182  
     313A      4.881537   314A      4.979114   315A      5.039108  
     316A      5.081548   317A      5.094899   318A      5.100850  
     319A      5.123440   320A      5.142240   321A      5.154743  
     322A      5.183064   323A      5.204557   324A      5.225964  
     325A      5.246112   326A      5.273975   327A      5.299783  
     328A      5.330687   329A      5.385221   330A      5.402729  
     331A      5.430531   332A      5.455099   333A      5.500180  
     334A      5.553923   335A      5.572803   336A      5.580846  
     337A      5.651031   338A      5.659671   339A      5.695141  
     340A      5.718705   341A      5.738483   342A      5.750053  
     343A      5.784874   344A      5.815258   345A      5.854547  
     346A      5.902265   347A      5.945703   348A      5.967601  
     349A      5.992286   350A      6.042381   351A      6.050342  
     352A      6.059755   353A      6.099289   354A      6.154467  
     355A      6.174480   356A      6.196400   357A      6.245409  
     358A      6.285916   359A      6.319720   360A      6.357113  
     361A      6.482558   362A      6.604338   363A      6.757030  
     364A      6.896781   365A      6.967811   366A      7.134137  
     367A      7.205480   368A      7.289719   369A      7.317534  
     370A      7.476719   371A     24.582124   372A     24.947230  
     373A     34.180758   374A     34.267966   375A     34.683461  
     376A     35.512874   377A     35.593532   378A     35.845161  
     379A     44.013905   380A    118.926716  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.41449293656433

   => Energetics <=

    Nuclear Repulsion Energy =            375.8184839190694788
    One-Electron Energy =               -1596.6579804953551047
    Two-Electron Energy =                 680.4250036397213535
    Total Energy =                       -540.4144929365643293



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:    33.1044      Y:   -29.4682      Z:  -113.3836

  Electronic Dipole Moment: [e a0]
     X:   -34.2517      Y:    30.9500      Z:   117.2728

  Dipole Moment: [e a0]
     X:    -1.1474      Y:     1.4818      Z:     3.8892     Total:     4.3172

  Dipole Moment: [D]
     X:    -2.9164      Y:     3.7664      Z:     9.8854     Total:    10.9732


*** tstop() called on g1 at Wed Mar 13 12:47:07 2019
Module time:
	user time   =     123.05 seconds =       2.05 minutes
	system time =       1.22 seconds =       0.02 minutes
	total time  =         38 seconds =       0.63 minutes
Total time:
	user time   =    1875.68 seconds =      31.26 minutes
	system time =      18.52 seconds =       0.31 minutes
	total time  =        612 seconds =      10.20 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:47:07 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.4144929365643293 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4744690212632946 [Eh]
	 Opposite-Spin Energy      =      -1.2178988612073125 [Eh]
	 Correlation Energy        =      -1.6923678824706072 [Eh]
	 Total Energy              =    -542.1068608190349778 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1581563404210982 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4614786334487750 [Eh]
	 SCS Correlation Energy    =      -1.6196349738698732 [Eh]
	 SCS Total Energy          =    -542.0341279104342220 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:47:12 2019
Module time:
	user time   =      13.77 seconds =       0.23 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    1889.45 seconds =      31.49 minutes
	system time =      18.98 seconds =       0.32 minutes
	total time  =        617 seconds =      10.28 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.10686081903498)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.056920519716        0.000000000000        0.000000000000
        2     -542.106860819035      -31.338012255385      -31.338012255385

   => 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   -31.338012
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 12:47:12 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10109  B =      0.01745  C =      0.01626 [cm^-1]
  Rotational constants: A =   3030.54313  B =    523.15191  C =    487.32576 [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        136     136       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 2.5252345418E-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:   -30.97062241351619   -3.09706e+01   2.17896e-01 
   @DF-RHF iter   1:  -179.96456513174940   -1.48994e+02   2.14096e-01 
   @DF-RHF iter   2:  -289.90870073547865   -1.09944e+02   1.21090e-01 DIIS
   @DF-RHF iter   3:  -295.21452438338792   -5.30582e+00   2.54451e-02 DIIS
   @DF-RHF iter   4:  -296.67590372242614   -1.46138e+00   6.16277e-03 DIIS
   @DF-RHF iter   5:  -296.72630995365296   -5.04062e-02   1.07931e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72922522694512   -2.91527e-03   2.02660e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72922927385486   -4.04691e-06   4.83948e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72922927388078   -2.59206e-11   4.27518e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.444068     2A     -5.292667     3A     -5.292333  
       4A     -5.292246     5A     -1.986188     6A     -1.986103  
       7A     -1.986019     8A     -1.985699     9A     -1.985693  
      10A     -0.589281    11A     -0.110073    12A     -0.109787  
      13A     -0.109395  

    Virtual:                                                              

      14A      0.241566    15A      0.273937    16A      0.300973  
      17A      0.355751    18A      0.368219    19A      0.405230  
      20A      0.433601    21A      0.463567    22A      0.473761  
      23A      0.537649    24A      0.567043    25A      0.621933  
      26A      0.652924    27A      0.664701    28A      0.672354  
      29A      0.726363    30A      0.740387    31A      0.742698  
      32A      0.764235    33A      0.794899    34A      0.808975  
      35A      0.849149    36A      0.860299    37A      0.870557  
      38A      0.905157    39A      0.911307    40A      0.943652  
      41A      0.961709    42A      0.968342    43A      1.061230  
      44A      1.071170    45A      1.080187    46A      1.149719  
      47A      1.185196    48A      1.266020    49A      1.279449  
      50A      1.298076    51A      1.428810    52A      1.497943  
      53A      1.731136    54A      1.756102    55A      1.821571  
      56A      1.834494    57A      1.898566    58A      1.921194  
      59A      1.987032    60A      2.041917    61A      2.121139  
      62A      2.170432    63A      2.177273    64A      2.198677  
      65A      2.222727    66A      2.291017    67A      2.338452  
      68A      2.353026    69A      2.373493    70A      2.388214  
      71A      2.409650    72A      2.431411    73A      2.437312  
      74A      2.478938    75A      2.494715    76A      2.515971  
      77A      2.559674    78A      2.608829    79A      2.665919  
      80A      2.757237    81A      2.789427    82A      2.818137  
      83A      2.879784    84A      2.959625    85A      3.018235  
      86A      3.032216    87A      3.067780    88A      3.108381  
      89A      3.155412    90A      3.207056    91A      3.295296  
      92A      3.345636    93A      3.374224    94A      3.413750  
      95A      3.440205    96A      3.524172    97A      3.599786  
      98A      3.632456    99A      3.673057   100A      3.761111  
     101A      4.059456   102A      4.064198   103A      4.082022  
     104A      4.161823   105A      4.218124   106A      4.226268  
     107A      4.268688   108A      4.404480   109A      4.416318  
     110A      4.470450   111A      4.511280   112A      4.517686  
     113A      4.586670   114A      4.651119   115A      4.781661  
     116A      4.916459   117A      5.041878   118A      5.161757  
     119A      5.207943   120A      5.351156   121A      5.381044  
     122A      5.565301   123A      6.001578   124A      6.320042  
     125A      6.341013   126A      6.443785   127A      6.498765  
     128A     19.505312   129A     19.534290   130A     19.611875  
     131A     19.728235   132A     19.921508   133A     26.859661  
     134A     27.021701   135A     27.067361   136A     56.841121  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72922927388078

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.1193534025843519
    Two-Electron Energy =                 228.3901241287035759
    Total Energy =                       -296.7292292738807760


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10109  B =      0.01745  C =      0.01626 [cm^-1]
  Rotational constants: A =   3030.54313  B =    523.15191  C =    487.32576 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2304730167E-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:  -296.73370189153218   -2.96734e+02   7.45199e-04 
   @DF-RHF iter   1:  -296.74258336880729   -8.88148e-03   1.05230e-04 
   @DF-RHF iter   2:  -296.74345597144469   -8.72603e-04   3.49247e-05 DIIS
   @DF-RHF iter   3:  -296.74358139735727   -1.25426e-04   1.12094e-05 DIIS
   @DF-RHF iter   4:  -296.74358704233481   -5.64498e-06   3.53986e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74358791981524   -8.77480e-07   3.40218e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74358791981604   -7.95808e-13   3.17927e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464666     2A     -5.312850     3A     -5.312848  
       4A     -5.312847     5A     -2.006745     6A     -2.006744  
       7A     -2.006743     8A     -2.006741     9A     -2.006740  
      10A     -0.607694    11A     -0.126078    12A     -0.126065  
      13A     -0.126044  

    Virtual:                                                              

      14A      0.156587    15A      0.164399    16A      0.172669  
      17A      0.175662    18A      0.193391    19A      0.209108  
      20A      0.219660    21A      0.245362    22A      0.245502  
      23A      0.281540    24A      0.294563    25A      0.298919  
      26A      0.310559    27A      0.316688    28A      0.326524  
      29A      0.335746    30A      0.347755    31A      0.349926  
      32A      0.363659    33A      0.374556    34A      0.385285  
      35A      0.393152    36A      0.396325    37A      0.406909  
      38A      0.409615    39A      0.411603    40A      0.416136  
      41A      0.425016    42A      0.432132    43A      0.444715  
      44A      0.450797    45A      0.452683    46A      0.464076  
      47A      0.468065    48A      0.493129    49A      0.496462  
      50A      0.502608    51A      0.514025    52A      0.518251  
      53A      0.525083    54A      0.540474    55A      0.543503  
      56A      0.554271    57A      0.563533    58A      0.576447  
      59A      0.585218    60A      0.596194    61A      0.600610  
      62A      0.609540    63A      0.615811    64A      0.619976  
      65A      0.629016    66A      0.636988    67A      0.642670  
      68A      0.650118    69A      0.669371    70A      0.681153  
      71A      0.688515    72A      0.699861    73A      0.715058  
      74A      0.727419    75A      0.734627    76A      0.739296  
      77A      0.748639    78A      0.751369    79A      0.771186  
      80A      0.774599    81A      0.777425    82A      0.790830  
      83A      0.811258    84A      0.825312    85A      0.828854  
      86A      0.834249    87A      0.841249    88A      0.851792  
      89A      0.867744    90A      0.872970    91A      0.879362  
      92A      0.893375    93A      0.910499    94A      0.917211  
      95A      0.928358    96A      0.931450    97A      0.942804  
      98A      0.948500    99A      0.971851   100A      0.980025  
     101A      1.005958   102A      1.017172   103A      1.019026  
     104A      1.038418   105A      1.059545   106A      1.066868  
     107A      1.081178   108A      1.090293   109A      1.111342  
     110A      1.132628   111A      1.142031   112A      1.185283  
     113A      1.228550   114A      1.235250   115A      1.289005  
     116A      1.325302   117A      1.364536   118A      1.385150  
     119A      1.398751   120A      1.402568   121A      1.433136  
     122A      1.434341   123A      1.447593   124A      1.450662  
     125A      1.457305   126A      1.476582   127A      1.484895  
     128A      1.489600   129A      1.520109   130A      1.531901  
     131A      1.546552   132A      1.565677   133A      1.566543  
     134A      1.575734   135A      1.580574   136A      1.602111  
     137A      1.622832   138A      1.627005   139A      1.640809  
     140A      1.666667   141A      1.674824   142A      1.684464  
     143A      1.691760   144A      1.704120   145A      1.723998  
     146A      1.731628   147A      1.735126   148A      1.752242  
     149A      1.761396   150A      1.767661   151A      1.779671  
     152A      1.792504   153A      1.797266   154A      1.819033  
     155A      1.841216   156A      1.862342   157A      1.875726  
     158A      1.897783   159A      1.910005   160A      1.911454  
     161A      1.926535   162A      1.952485   163A      1.956198  
     164A      1.961984   165A      1.981814   166A      1.997026  
     167A      2.006258   168A      2.025221   169A      2.068972  
     170A      2.084441   171A      2.092903   172A      2.108353  
     173A      2.120005   174A      2.134863   175A      2.166578  
     176A      2.190354   177A      2.219585   178A      2.221107  
     179A      2.240382   180A      2.270685   181A      2.307224  
     182A      2.314469   183A      2.341644   184A      2.361004  
     185A      2.382859   186A      2.435894   187A      2.476542  
     188A      2.478545   189A      2.556114   190A      2.587376  
     191A      2.591643   192A      2.616855   193A      2.645283  
     194A      2.670044   195A      2.702181   196A      2.779221  
     197A      2.822207   198A      2.855399   199A      2.890321  
     200A      2.967423   201A      3.021773   202A      3.090123  
     203A      3.218846   204A      3.250059   205A      3.281792  
     206A      3.392837   207A      3.407017   208A      3.602908  
     209A      3.669483   210A      3.773827   211A      3.784252  
     212A      3.797672   213A      3.812567   214A      3.820610  
     215A      3.844649   216A      3.867790   217A      3.902075  
     218A      3.934123   219A      3.944173   220A      3.975766  
     221A      3.999177   222A      4.013556   223A      4.016163  
     224A      4.042895   225A      4.080087   226A      4.102167  
     227A      4.137783   228A      4.144394   229A      4.160301  
     230A      4.208706   231A      4.220370   232A      4.226917  
     233A      4.283025   234A      4.301402   235A      4.313170  
     236A      4.371201   237A      4.398371   238A      4.408042  
     239A      4.430944   240A      4.452534   241A      4.504354  
     242A      4.511831   243A      4.539615   244A      4.563790  
     245A      4.576320   246A      4.599321   247A      4.622140  
     248A      4.667165   249A      4.679982   250A      4.726534  
     251A      4.742675   252A      4.755754   253A      4.776898  
     254A      4.802255   255A      4.805076   256A      4.823094  
     257A      4.838439   258A      4.854209   259A      4.862788  
     260A      4.875750   261A      4.884778   262A      4.907000  
     263A      4.925926   264A      4.940611   265A      4.950171  
     266A      4.961472   267A      4.976187   268A      4.999738  
     269A      5.007502   270A      5.015317   271A      5.024018  
     272A      5.030047   273A      5.049868   274A      5.065122  
     275A      5.067168   276A      5.082113   277A      5.093270  
     278A      5.115414   279A      5.128079   280A      5.167201  
     281A      5.178896   282A      5.196608   283A      5.228367  
     284A      5.250641   285A      5.256069   286A      5.286882  
     287A      5.339215   288A      5.372950   289A      5.374465  
     290A      5.397175   291A      5.436478   292A      5.486973  
     293A      5.492245   294A      5.537540   295A      5.559502  
     296A      5.574235   297A      5.599976   298A      5.650554  
     299A      5.662817   300A      5.724807   301A      5.729787  
     302A      5.796767   303A      5.900493   304A      5.949868  
     305A      5.975044   306A      6.021728   307A      6.041591  
     308A      6.119762   309A      6.149446   310A      6.210567  
     311A      6.318383   312A      6.344568   313A      6.353359  
     314A      6.448007   315A      6.479922   316A      6.509730  
     317A      6.554973   318A      6.582873   319A      6.598683  
     320A      6.642762   321A      6.655823   322A      6.712961  
     323A      6.800127   324A      6.870795   325A      6.891746  
     326A      6.924949   327A      6.929090   328A      7.075424  
     329A      7.100799   330A      7.228938   331A      7.247505  
     332A      7.260865   333A      7.372195   334A      7.404429  
     335A      7.432239   336A      7.486448   337A      7.520522  
     338A      7.545301   339A      7.580226   340A      7.622927  
     341A      7.682144   342A      7.691882   343A      7.718474  
     344A      7.784947   345A      7.921838   346A      7.952004  
     347A      8.037741   348A      8.071135   349A      8.095802  
     350A      8.167683   351A      8.218017   352A      8.285922  
     353A      8.464184   354A      8.483815   355A      8.778793  
     356A      8.826130   357A      8.922522   358A      8.967176  
     359A      9.061062   360A      9.526587   361A      9.565139  
     362A      9.626676   363A      9.732471   364A      9.913217  
     365A      9.976514   366A     11.633161   367A     11.794191  
     368A     15.054405   369A     15.118244   370A     15.457995  
     371A     35.622625   372A     35.693762   373A     35.936540  
     374A     44.098757   375A     67.503362   376A     67.738763  
     377A     94.805895   378A     94.918892   379A     95.345045  
     380A    119.041672  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358791981604

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6415674680139318
    Two-Electron Energy =                 227.8979795481978954
    Total Energy =                       -296.7435879198160364



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:    33.1044      Y:   -29.4682      Z:  -118.1079

  Electronic Dipole Moment: [e a0]
     X:   -34.4286      Y:    30.6473      Z:   122.8313

  Dipole Moment: [e a0]
     X:    -1.3242      Y:     1.1791      Z:     4.7234     Total:     5.0452

  Dipole Moment: [D]
     X:    -3.3659      Y:     2.9969      Z:    12.0057     Total:    12.8237


*** tstop() called on g1 at Wed Mar 13 12:47:43 2019
Module time:
	user time   =      93.54 seconds =       1.56 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =    1983.39 seconds =      33.06 minutes
	system time =      19.51 seconds =       0.33 minutes
	total time  =        648 seconds =      10.80 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:47:43 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435879198160364 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2140823394808901 [Eh]
	 Opposite-Spin Energy      =      -0.3877799563334312 [Eh]
	 Correlation Energy        =      -0.6018622958143213 [Eh]
	 Total Energy              =    -297.3454502156303647 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0713607798269634 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4653359476001174 [Eh]
	 SCS Correlation Energy    =      -0.5366967274270807 [Eh]
	 SCS Total Energy          =    -297.2802846472430929 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:47:47 2019
Module time:
	user time   =       9.89 seconds =       0.16 minutes
	system time =       0.29 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    1993.28 seconds =      33.22 minutes
	system time =      19.80 seconds =       0.33 minutes
	total time  =        652 seconds =      10.87 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34545021563036)

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


*** tstart() called on g1
*** at Wed Mar 13 12:47:47 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10109  B =      0.01745  C =      0.01626 [cm^-1]
  Rotational constants: A =   3030.54313  B =    523.15191  C =    487.32576 [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        136     136       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 2.5252345418E-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:  -241.08790485860771   -2.41088e+02   6.50657e-02 
   @DF-RHF iter   1:  -243.23025349341026   -2.14235e+00   8.13109e-03 
   @DF-RHF iter   2:  -243.36171432765428   -1.31461e-01   3.34521e-03 DIIS
   @DF-RHF iter   3:  -243.38575992279135   -2.40456e-02   7.95932e-04 DIIS
   @DF-RHF iter   4:  -243.38803742244210   -2.27750e-03   1.99508e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38821427027779   -1.76848e-04   6.40692e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38821427209777   -1.81998e-09   3.45289e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794459     2A    -15.792560     3A    -15.792330  
       4A    -11.601436     5A    -11.447620     6A     -1.525691  
       7A     -1.389962     8A     -1.376063     9A     -1.136100  
      10A     -1.038083    11A     -0.980199    12A     -0.940888  
      13A     -0.865399    14A     -0.861933    15A     -0.828120  
      16A     -0.801290    17A     -0.746872    18A     -0.727814  
      19A     -0.624115    20A     -0.594394  

    Virtual:                                                              

      21A     -0.018182    22A      0.004272    23A      0.020318  
      24A      0.023304    25A      0.049132    26A      0.056864  
      27A      0.082686    28A      0.113152    29A      0.118300  
      30A      0.126292    31A      0.139177    32A      0.166019  
      33A      0.180204    34A      0.222755    35A      0.283332  
      36A      0.322669    37A      0.327878    38A      0.379422  
      39A      0.490169    40A      0.516805    41A      0.526290  
      42A      0.563613    43A      0.567836    44A      0.576634  
      45A      0.642616    46A      0.693486    47A      0.715153  
      48A      0.721155    49A      0.725892    50A      0.740521  
      51A      0.776292    52A      0.781682    53A      0.797293  
      54A      0.814294    55A      0.844232    56A      0.861859  
      57A      0.890123    58A      0.896427    59A      0.913042  
      60A      0.933820    61A      0.967251    62A      0.974651  
      63A      0.981621    64A      1.043618    65A      1.067692  
      66A      1.102072    67A      1.140157    68A      1.172454  
      69A      1.208900    70A      1.228830    71A      1.282578  
      72A      1.299847    73A      1.313726    74A      1.337783  
      75A      1.383534    76A      1.404203    77A      1.475476  
      78A      1.498222    79A      1.516580    80A      1.560853  
      81A      1.641846    82A      1.720164    83A      1.758023  
      84A      1.790010    85A      1.868189    86A      1.898784  
      87A      1.923255    88A      1.935734    89A      1.947873  
      90A      1.971502    91A      1.987141    92A      2.013531  
      93A      2.032287    94A      2.100915    95A      2.112895  
      96A      2.119755    97A      2.179254    98A      2.274030  
      99A      2.340455   100A      2.424513   101A      2.435386  
     102A      2.445904   103A      2.508588   104A      2.564276  
     105A      2.615844   106A      2.633053   107A      2.653711  
     108A      2.687644   109A      2.782473   110A      2.807692  
     111A      2.936723   112A      2.973135   113A      3.074078  
     114A      3.124110   115A      3.155760   116A      3.174812  
     117A      3.198369   118A      3.259517   119A      3.343972  
     120A      3.386955   121A      3.424937   122A      3.814151  
     123A      3.882088   124A      7.724820   125A      7.738613  
     126A      7.816402   127A      9.260136   128A     10.143108  
     129A     10.152367   130A     10.205934   131A     10.292610  
     132A     10.376318   133A     54.055030   134A     54.119452  
     135A     54.455122   136A    128.617329  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38821427209777

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9318315276335625
    Two-Electron Energy =                 266.1005853712084672
    Total Energy =                       -243.3882142720977413


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10109  B =      0.01745  C =      0.01626 [cm^-1]
  Rotational constants: A =   3030.54313  B =    523.15191  C =    487.32576 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2304730167E-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:  -243.52224499831090   -2.43522e+02   1.00251e-02 
   @DF-RHF iter   1:  -243.66266382457658   -1.40419e-01   3.15640e-04 
   @DF-RHF iter   2:  -243.66355126352335   -8.87439e-04   5.56455e-05 DIIS
   @DF-RHF iter   3:  -243.66361097460856   -5.97111e-05   2.07120e-05 DIIS
   @DF-RHF iter   4:  -243.66362014601287   -9.17140e-06   5.05664e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66362105739728   -9.11384e-07   1.07201e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66362105739742   -1.42109e-13   6.33881e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789358     2A    -15.789030     3A    -15.787170  
       4A    -11.595616     5A    -11.440030     6A     -1.535075  
       7A     -1.400295     8A     -1.387085     9A     -1.142848  
      10A     -1.041891    11A     -0.976841    12A     -0.938271  
      13A     -0.861570    14A     -0.858919    15A     -0.826135  
      16A     -0.797415    17A     -0.745483    18A     -0.727094  
      19A     -0.622235    20A     -0.592738  

    Virtual:                                                              

      21A     -0.082394    22A     -0.065442    23A     -0.057886  
      24A     -0.052312    25A     -0.025951    26A     -0.022068  
      27A     -0.017240    28A     -0.014298    29A     -0.008572  
      30A      0.000700    31A      0.013449    32A      0.035557  
      33A      0.045053    34A      0.050264    35A      0.053766  
      36A      0.060868    37A      0.069743    38A      0.074701  
      39A      0.078807    40A      0.085715    41A      0.093337  
      42A      0.105127    43A      0.114575    44A      0.127903  
      45A      0.137680    46A      0.139515    47A      0.148541  
      48A      0.152563    49A      0.161372    50A      0.167565  
      51A      0.173357    52A      0.178126    53A      0.185288  
      54A      0.193792    55A      0.198174    56A      0.202106  
      57A      0.210454    58A      0.226187    59A      0.229437  
      60A      0.232058    61A      0.236417    62A      0.246980  
      63A      0.256989    64A      0.261982    65A      0.266270  
      66A      0.278992    67A      0.281461    68A      0.295065  
      69A      0.301141    70A      0.303532    71A      0.309464  
      72A      0.318898    73A      0.324255    74A      0.329280  
      75A      0.340189    76A      0.354224    77A      0.362680  
      78A      0.364287    79A      0.369915    80A      0.377875  
      81A      0.392058    82A      0.407282    83A      0.410888  
      84A      0.414830    85A      0.424365    86A      0.435627  
      87A      0.438377    88A      0.443726    89A      0.455826  
      90A      0.459881    91A      0.469474    92A      0.475980  
      93A      0.483029    94A      0.512062    95A      0.525010  
      96A      0.527571    97A      0.540774    98A      0.556400  
      99A      0.562490   100A      0.566619   101A      0.577616  
     102A      0.616626   103A      0.623809   104A      0.630290  
     105A      0.651321   106A      0.665189   107A      0.675785  
     108A      0.682045   109A      0.684593   110A      0.705424  
     111A      0.713921   112A      0.721210   113A      0.730888  
     114A      0.738512   115A      0.744348   116A      0.755604  
     117A      0.763078   118A      0.778479   119A      0.795454  
     120A      0.798756   121A      0.812542   122A      0.826993  
     123A      0.842588   124A      0.860400   125A      0.875028  
     126A      0.885889   127A      0.906094   128A      0.917788  
     129A      0.928342   130A      0.951555   131A      0.971660  
     132A      0.989820   133A      0.993727   134A      1.012229  
     135A      1.012970   136A      1.028188   137A      1.056737  
     138A      1.077858   139A      1.081433   140A      1.108953  
     141A      1.131978   142A      1.141611   143A      1.144017  
     144A      1.162641   145A      1.183368   146A      1.198044  
     147A      1.208034   148A      1.224076   149A      1.244412  
     150A      1.261468   151A      1.286475   152A      1.303225  
     153A      1.326510   154A      1.337603   155A      1.346511  
     156A      1.355223   157A      1.373757   158A      1.403964  
     159A      1.423500   160A      1.447854   161A      1.454038  
     162A      1.481242   163A      1.493151   164A      1.517877  
     165A      1.527906   166A      1.561299   167A      1.581101  
     168A      1.603429   169A      1.622623   170A      1.634117  
     171A      1.660496   172A      1.669133   173A      1.730679  
     174A      1.736332   175A      1.749339   176A      1.834696  
     177A      1.873552   178A      1.881572   179A      1.898053  
     180A      1.907716   181A      1.932717   182A      1.939198  
     183A      1.958894   184A      1.961714   185A      1.976771  
     186A      2.000439   187A      2.008449   188A      2.032052  
     189A      2.037253   190A      2.063644   191A      2.082941  
     192A      2.106552   193A      2.128733   194A      2.182317  
     195A      2.223439   196A      2.233862   197A      2.252970  
     198A      2.260347   199A      2.301409   200A      2.308665  
     201A      2.346136   202A      2.387305   203A      2.415173  
     204A      2.421141   205A      2.435838   206A      2.451954  
     207A      2.473111   208A      2.571865   209A      2.680838  
     210A      2.694986   211A      2.736546   212A      2.766772  
     213A      2.797704   214A      2.821937   215A      2.840842  
     216A      2.892635   217A      2.916043   218A      2.957993  
     219A      2.989600   220A      3.001364   221A      3.028786  
     222A      3.039173   223A      3.056900   224A      3.064048  
     225A      3.086149   226A      3.112589   227A      3.174208  
     228A      3.188506   229A      3.206934   230A      3.241064  
     231A      3.247344   232A      3.269130   233A      3.274905  
     234A      3.299866   235A      3.304691   236A      3.308707  
     237A      3.335951   238A      3.345498   239A      3.352913  
     240A      3.377206   241A      3.397214   242A      3.431287  
     243A      3.446630   244A      3.458117   245A      3.508951  
     246A      3.534530   247A      3.552433   248A      3.570496  
     249A      3.595852   250A      3.610156   251A      3.617855  
     252A      3.655549   253A      3.667315   254A      3.679610  
     255A      3.696911   256A      3.718507   257A      3.757003  
     258A      3.799848   259A      3.821170   260A      3.842607  
     261A      3.905744   262A      3.938617   263A      3.946943  
     264A      3.967921   265A      3.982476   266A      4.043043  
     267A      4.045629   268A      4.063044   269A      4.108678  
     270A      4.115157   271A      4.152764   272A      4.176239  
     273A      4.197701   274A      4.212977   275A      4.218969  
     276A      4.231030   277A      4.248061   278A      4.257735  
     279A      4.277835   280A      4.304188   281A      4.313763  
     282A      4.353734   283A      4.369249   284A      4.380705  
     285A      4.408343   286A      4.438816   287A      4.449591  
     288A      4.476039   289A      4.480420   290A      4.509511  
     291A      4.531905   292A      4.565978   293A      4.577477  
     294A      4.611512   295A      4.620882   296A      4.653998  
     297A      4.714471   298A      4.734752   299A      4.829124  
     300A      4.890167   301A      4.929647   302A      4.946785  
     303A      4.954254   304A      4.971428   305A      4.988952  
     306A      4.999822   307A      5.031577   308A      5.048079  
     309A      5.069023   310A      5.094389   311A      5.120572  
     312A      5.163195   313A      5.212187   314A      5.248670  
     315A      5.276099   316A      5.289061   317A      5.344235  
     318A      5.398522   319A      5.411532   320A      5.422052  
     321A      5.486619   322A      5.504101   323A      5.533396  
     324A      5.563286   325A      5.581975   326A      5.588478  
     327A      5.628006   328A      5.654271   329A      5.690642  
     330A      5.751337   331A      5.791990   332A      5.816439  
     333A      5.835394   334A      5.886433   335A      5.894565  
     336A      5.896253   337A      5.948545   338A      5.995982  
     339A      6.019983   340A      6.041521   341A      6.091168  
     342A      6.129450   343A      6.169337   344A      6.193636  
     345A      6.325766   346A      6.446861   347A      6.604696  
     348A      6.744095   349A      6.817215   350A      6.982908  
     351A      7.055415   352A      7.134628   353A      7.167065  
     354A      7.322748   355A     10.075176   356A     10.078692  
     357A     10.085762   358A     10.122368   359A     10.127964  
     360A     10.140290   361A     10.196962   362A     10.268216  
     363A     10.330221   364A     10.616456   365A     12.593197  
     366A     12.601832   367A     12.695981   368A     12.745283  
     369A     12.788612   370A     17.240240   371A     24.422914  
     372A     24.781643   373A     34.030425   374A     34.104547  
     375A     34.526092   376A     84.131149   377A     84.214813  
     378A     84.492214   379A     88.493686   380A    289.172777  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66362105739742

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.5031138148841592
    Two-Electron Energy =                 266.3964608731594126
    Total Energy =                       -243.6636210573973926



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:     0.0107      Y:     0.5623      Z:    -0.0052

  Dipole Moment: [e a0]
     X:     0.0107      Y:     0.5623      Z:    -0.0052     Total:     0.5624

  Dipole Moment: [D]
     X:     0.0271      Y:     1.4291      Z:    -0.0133     Total:     1.4295


*** tstop() called on g1 at Wed Mar 13 12:48:23 2019
Module time:
	user time   =     103.42 seconds =       1.72 minutes
	system time =       0.79 seconds =       0.01 minutes
	total time  =         36 seconds =       0.60 minutes
Total time:
	user time   =    2096.70 seconds =      34.95 minutes
	system time =      20.60 seconds =       0.34 minutes
	total time  =        688 seconds =      11.47 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:48:23 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6636210573974211 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2394787875064491 [Eh]
	 Opposite-Spin Energy      =      -0.8074458817595820 [Eh]
	 Correlation Energy        =      -1.0469246692660310 [Eh]
	 Total Energy              =    -244.7105457266634403 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0798262625021497 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9689350581114984 [Eh]
	 SCS Correlation Energy    =      -1.0487613206136481 [Eh]
	 SCS Total Energy          =    -244.7123823780110570 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:48:31 2019
Module time:
	user time   =      10.68 seconds =       0.18 minutes
	system time =       0.36 seconds =       0.01 minutes
	total time  =          8 seconds =       0.13 minutes
Total time:
	user time   =    2107.38 seconds =      35.12 minutes
	system time =      20.96 seconds =       0.35 minutes
	total time  =        696 seconds =      11.60 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71054572666344)

   ==> 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 12:48:31 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10109  B =      0.01745  C =      0.01626 [cm^-1]
  Rotational constants: A =   3030.54313  B =    523.15191  C =    487.32576 [MHz]
  Nuclear repulsion =  370.639973428888879

  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        136     136       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 2.5252345418E-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:  -288.45743089694656   -2.88457e+02   2.19456e-01 
   @DF-RHF iter   1:  -436.45433917344354   -1.47997e+02   1.95228e-01 
   @DF-RHF iter   2:  -448.78369371501458   -1.23294e+01   1.66027e-01 DIIS
   @DF-RHF iter   3:  -513.68518424405977   -6.49015e+01   8.27017e-02 DIIS
   @DF-RHF iter   4:  -475.71021674495381    3.79750e+01   9.53584e-02 DIIS
   @DF-RHF iter   5:  -538.36345895322188   -6.26532e+01   1.80775e-02 DIIS
   @DF-RHF iter   6:  -539.75637251950025   -1.39291e+00   1.18587e-02 DIIS
   @DF-RHF iter   7:  -540.09466270880989   -3.38290e-01   3.84989e-03 DIIS
   @DF-RHF iter   8:  -540.13739162528293   -4.27289e-02   1.95187e-03 SOSCF, nmicro = 11
   @DF-RHF iter   9:  -540.15078581512580   -1.33942e-02   5.97685e-05 SOSCF, nmicro = 11
   @DF-RHF iter  10:  -540.15081871374912   -3.28986e-05   5.06067e-07 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.15081871474740   -9.98284e-10   4.18674e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.640418     2A    -15.640187     3A    -15.619757  
       4A    -11.440931     5A    -11.283774     6A     -7.572669  
       7A     -5.421479     8A     -5.421289     9A     -5.420962  
      10A     -2.115926    11A     -2.115650    12A     -2.115435  
      13A     -2.115393    14A     -2.115281    15A     -1.368204  
      16A     -1.232932    17A     -1.223271    18A     -0.978073  
      19A     -0.883808    20A     -0.824765    21A     -0.788661  
      22A     -0.766946    23A     -0.712263    24A     -0.709979  
      25A     -0.646707    26A     -0.640394    27A     -0.592388  
      28A     -0.569549    29A     -0.475150    30A     -0.446565  
      31A     -0.252720    32A     -0.247170    33A     -0.213421  

    Virtual:                                                              

      34A      0.122536    35A      0.159214    36A      0.165098  
      37A      0.171303    38A      0.192921    39A      0.215593  
      40A      0.250583    41A      0.262941    42A      0.289721  
      43A      0.341151    44A      0.395808    45A      0.461284  
      46A      0.469644    47A      0.519338    48A      0.562098  
      49A      0.613570    50A      0.628791    51A      0.636858  
      52A      0.660571    53A      0.671161    54A      0.678165  
      55A      0.692310    56A      0.700664    57A      0.726557  
      58A      0.752889    59A      0.761296    60A      0.776623  
      61A      0.797298    62A      0.843820    63A      0.858585  
      64A      0.879015    65A      0.899368    66A      0.907318  
      67A      0.930486    68A      0.941630    69A      0.975102  
      70A      1.005814    71A      1.021027    72A      1.028261  
      73A      1.051075    74A      1.061747    75A      1.114419  
      76A      1.207692    77A      1.242847    78A      1.283369  
      79A      1.369744    80A      1.416955    81A      1.442962  
      82A      1.448651    83A      1.469609    84A      1.509529  
      85A      1.544863    86A      1.576856    87A      1.631787  
      88A      1.647921    89A      1.695526    90A      1.792481  
      91A      1.865289    92A      1.900747    93A      1.935407  
      94A      2.015810    95A      2.052742    96A      2.074389  
      97A      2.085328    98A      2.097921    99A      2.119827  
     100A      2.140727   101A      2.164760   102A      2.184246  
     103A      2.253186   104A      2.264938   105A      2.274378  
     106A      2.333611   107A      2.427003   108A      2.498321  
     109A      2.570204   110A      2.586315   111A      2.602073  
     112A      2.663688   113A      2.721024   114A      2.771048  
     115A      2.787642   116A      2.806462   117A      2.839688  
     118A      2.941382   119A      2.966084   120A      3.094252  
     121A      3.130313   122A      3.231257   123A      3.285255  
     124A      3.314264   125A      3.329992   126A      3.352565  
     127A      3.414158   128A      3.494405   129A      3.536400  
     130A      3.583531   131A      3.971288   132A      4.036734  
     133A     19.379009   134A     19.415258   135A     19.606966  
     136A     56.714175  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.15081871474740

   => Energetics <=

    Nuclear Repulsion Energy =            370.6399734288888794
    One-Electron Energy =               -1586.3573428022345979
    Two-Electron Energy =                 675.5665506585983167
    Total Energy =                       -540.1508187147474018


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10109  B =      0.01745  C =      0.01626 [cm^-1]
  Rotational constants: A =   3030.54313  B =    523.15191  C =    487.32576 [MHz]
  Nuclear repulsion =  370.639973428888936

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2304730167E-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:  -540.28966960859498   -5.40290e+02   1.00803e-02 
   @DF-RHF iter   1:  -540.44116550136982   -1.51496e-01   3.35325e-04 
   @DF-RHF iter   2:  -540.44284404787709   -1.67855e-03   7.58175e-05 DIIS
   @DF-RHF iter   3:  -540.44300280467814   -1.58757e-04   3.78925e-05 DIIS
   @DF-RHF iter   4:  -540.44303440070189   -3.15960e-05   1.09994e-05 SOSCF, nmicro = 11
   @DF-RHF iter   5:  -540.44304023036216   -5.82966e-06   1.25757e-08 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.44304023036750   -5.34328e-12   1.28539e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.638469     2A    -15.638319     3A    -15.622013  
       4A    -11.438598     5A    -11.279189     6A     -7.591451  
       7A     -5.439952     8A     -5.439900     9A     -5.439479  
      10A     -2.134711    11A     -2.134406    12A     -2.134189  
      13A     -2.134038    14A     -2.133943    15A     -1.381469  
      16A     -1.246943    17A     -1.237435    18A     -0.987965  
      19A     -0.890486    20A     -0.824752    21A     -0.789009  
      22A     -0.779708    23A     -0.711572    24A     -0.709552  
      25A     -0.650760    26A     -0.640663    27A     -0.594423  
      28A     -0.571654    29A     -0.475872    30A     -0.449028  
      31A     -0.267541    32A     -0.261895    33A     -0.227025  

    Virtual:                                                              

      34A      0.038248    35A      0.060226    36A      0.062764  
      37A      0.084929    38A      0.089901    39A      0.094424  
      40A      0.097292    41A      0.106198    42A      0.112194  
      43A      0.138234    44A      0.155343    45A      0.161890  
      46A      0.166590    47A      0.183392    48A      0.188834  
      49A      0.192987    50A      0.204242    51A      0.213251  
      52A      0.223904    53A      0.243102    54A      0.250488  
      55A      0.251583    56A      0.262283    57A      0.270213  
      58A      0.278204    59A      0.283659    60A      0.285785  
      61A      0.289348    62A      0.295365    63A      0.301912  
      64A      0.310887    65A      0.317175    66A      0.319576  
      67A      0.325399    68A      0.332324    69A      0.337470  
      70A      0.350058    71A      0.358070    72A      0.369281  
      73A      0.377238    74A      0.385346    75A      0.390849  
      76A      0.400446    77A      0.405535    78A      0.417384  
      79A      0.426320    80A      0.430981    81A      0.433769  
      82A      0.441062    83A      0.447068    84A      0.453802  
      85A      0.464443    86A      0.472140    87A      0.484280  
      88A      0.490896    89A      0.500404    90A      0.504657  
      91A      0.511357    92A      0.521659    93A      0.532159  
      94A      0.540288    95A      0.546100    96A      0.549954  
      97A      0.560233    98A      0.563359    99A      0.568384  
     100A      0.571439   101A      0.584958   102A      0.589941  
     103A      0.601865   104A      0.610916   105A      0.611578  
     106A      0.634944   107A      0.645000   108A      0.663242  
     109A      0.678848   110A      0.683234   111A      0.689080  
     112A      0.702622   113A      0.729037   114A      0.739584  
     115A      0.748168   116A      0.762057   117A      0.773453  
     118A      0.782404   119A      0.789082   120A      0.794997  
     121A      0.822172   122A      0.832622   123A      0.851895  
     124A      0.858408   125A      0.872804   126A      0.891715  
     127A      0.903556   128A      0.922616   129A      0.927973  
     130A      0.942659   131A      0.948274   132A      0.964900  
     133A      0.982311   134A      0.991453   135A      1.019086  
     136A      1.023448   137A      1.039166   138A      1.051262  
     139A      1.067097   140A      1.074237   141A      1.097058  
     142A      1.103580   143A      1.114643   144A      1.135429  
     145A      1.140174   146A      1.151729   147A      1.171343  
     148A      1.184552   149A      1.204785   150A      1.237490  
     151A      1.241610   152A      1.254774   153A      1.276152  
     154A      1.285741   155A      1.288590   156A      1.302213  
     157A      1.316115   158A      1.327053   159A      1.331444  
     160A      1.353487   161A      1.358225   162A      1.373785  
     163A      1.394981   164A      1.429633   165A      1.431731  
     166A      1.448710   167A      1.462245   168A      1.479665  
     169A      1.492340   170A      1.524414   171A      1.536440  
     172A      1.540997   173A      1.555449   174A      1.571560  
     175A      1.595378   176A      1.605391   177A      1.619912  
     178A      1.641917   179A      1.655829   180A      1.657651  
     181A      1.679606   182A      1.698272   183A      1.724232  
     184A      1.745537   185A      1.766038   186A      1.798494  
     187A      1.805782   188A      1.823977   189A      1.848667  
     190A      1.867366   191A      1.879776   192A      1.895141  
     193A      1.910652   194A      1.958736   195A      1.969938  
     196A      1.988708   197A      2.017197   198A      2.065008  
     199A      2.070820   200A      2.083968   201A      2.094313  
     202A      2.117753   203A      2.136567   204A      2.159336  
     205A      2.163070   206A      2.200678   207A      2.219590  
     208A      2.244767   209A      2.250088   210A      2.286008  
     211A      2.426122   212A      2.439497   213A      2.521927  
     214A      2.555387   215A      2.577102   216A      2.599354  
     217A      2.705227   218A      2.815347   219A      2.831016  
     220A      2.856580   221A      2.898012   222A      2.936359  
     223A      2.963878   224A      2.985486   225A      3.038520  
     226A      3.061742   227A      3.096628   228A      3.135761  
     229A      3.148821   230A      3.170532   231A      3.180900  
     232A      3.199575   233A      3.202472   234A      3.235104  
     235A      3.255927   236A      3.309665   237A      3.330990  
     238A      3.347580   239A      3.373059   240A      3.385509  
     241A      3.404043   242A      3.417763   243A      3.439987  
     244A      3.445323   245A      3.447124   246A      3.464785  
     247A      3.487762   248A      3.493035   249A      3.506142  
     250A      3.523857   251A      3.570652   252A      3.574151  
     253A      3.589540   254A      3.614067   255A      3.654324  
     256A      3.659840   257A      3.670352   258A      3.674277  
     259A      3.701467   260A      3.704186   261A      3.718253  
     262A      3.742941   263A      3.757569   264A      3.770870  
     265A      3.790530   266A      3.798110   267A      3.815219  
     268A      3.826166   269A      3.850220   270A      3.885300  
     271A      3.904597   272A      3.950195   273A      3.960218  
     274A      3.964115   275A      3.997675   276A      4.016585  
     277A      4.070580   278A      4.090638   279A      4.109495  
     280A      4.125235   281A      4.138999   282A      4.195016  
     283A      4.203118   284A      4.219766   285A      4.263641  
     286A      4.267127   287A      4.306288   288A      4.328804  
     289A      4.347511   290A      4.361095   291A      4.370332  
     292A      4.381340   293A      4.398023   294A      4.414775  
     295A      4.426143   296A      4.460402   297A      4.467625  
     298A      4.512287   299A      4.518617   300A      4.537663  
     301A      4.589717   302A      4.598023   303A      4.623885  
     304A      4.636582   305A      4.663508   306A      4.668407  
     307A      4.705119   308A      4.727787   309A      4.760335  
     310A      4.773560   311A      4.804192   312A      4.854862  
     313A      4.882052   314A      4.978195   315A      5.030314  
     316A      5.079103   317A      5.093698   318A      5.099390  
     319A      5.121741   320A      5.140298   321A      5.152248  
     322A      5.182349   323A      5.201475   324A      5.215213  
     325A      5.230387   326A      5.268739   327A      5.280498  
     328A      5.325884   329A      5.377897   330A      5.399575  
     331A      5.430358   332A      5.449383   333A      5.499396  
     334A      5.552139   335A      5.570571   336A      5.576568  
     337A      5.644017   338A      5.656861   339A      5.691063  
     340A      5.716579   341A      5.736162   342A      5.746578  
     343A      5.784260   344A      5.811709   345A      5.846173  
     346A      5.900632   347A      5.944511   348A      5.965752  
     349A      5.989323   350A      6.039850   351A      6.046975  
     352A      6.054765   353A      6.097487   354A      6.151630  
     355A      6.172514   356A      6.193513   357A      6.244422  
     358A      6.283056   359A      6.317745   360A      6.354017  
     361A      6.478701   362A      6.603305   363A      6.756393  
     364A      6.895341   365A      6.966626   366A      7.132551  
     367A      7.203882   368A      7.287810   369A      7.315737  
     370A      7.475382   371A     24.579507   372A     24.941059  
     373A     34.180264   374A     34.264284   375A     34.681160  
     376A     35.496696   377A     35.567983   378A     35.810248  
     379A     43.972380   380A    118.916764  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.44304023036750

   => Energetics <=

    Nuclear Repulsion Energy =            370.6399734288889363
    One-Electron Energy =               -1586.3732029172308557
    Two-Electron Energy =                 675.2901892579744754
    Total Energy =                       -540.4430402303675010



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:    33.1044      Y:   -29.4682      Z:  -118.1079

  Electronic Dipole Moment: [e a0]
     X:   -34.2390      Y:    30.9645      Z:   122.1155

  Dipole Moment: [e a0]
     X:    -1.1347      Y:     1.4963      Z:     4.0076     Total:     4.4258

  Dipole Moment: [D]
     X:    -2.8840      Y:     3.8033      Z:    10.1863     Total:    11.2491


*** tstop() called on g1 at Wed Mar 13 12:49:11 2019
Module time:
	user time   =     115.40 seconds =       1.92 minutes
	system time =       1.15 seconds =       0.02 minutes
	total time  =         40 seconds =       0.67 minutes
Total time:
	user time   =    2222.79 seconds =      37.05 minutes
	system time =      22.11 seconds =       0.37 minutes
	total time  =        736 seconds =      12.27 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:49:11 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.4430402303675010 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4715670094514252 [Eh]
	 Opposite-Spin Energy      =      -1.2142472568111624 [Eh]
	 Correlation Energy        =      -1.6858142662625877 [Eh]
	 Total Energy              =    -542.1288544966300833 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1571890031504751 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4570967081733948 [Eh]
	 SCS Correlation Energy    =      -1.6142857113238698 [Eh]
	 SCS Total Energy          =    -542.0573259416913743 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:49:16 2019
Module time:
	user time   =      13.45 seconds =       0.22 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2236.24 seconds =      37.27 minutes
	system time =      22.54 seconds =       0.38 minutes
	total time  =        741 seconds =      12.35 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.12885449663008)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.055995942294        0.000000000000        0.000000000000
        2     -542.128854496630      -45.719435002317      -45.719435002317

   => 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   -45.719435
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 12:49:16 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.600000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10058  B =      0.01636  C =      0.01530 [cm^-1]
  Rotational constants: A =   3015.17144  B =    490.56765  C =    458.82109 [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        136     136       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 2.5617901820E-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:   -30.97062143129139   -3.09706e+01   2.14674e-01 
   @DF-RHF iter   1:  -179.22319231640284   -1.48253e+02   2.14150e-01 
   @DF-RHF iter   2:  -289.94057137742215   -1.10717e+02   1.21056e-01 DIIS
   @DF-RHF iter   3:  -295.21590169360189   -5.27533e+00   2.54005e-02 DIIS
   @DF-RHF iter   4:  -296.67569721510847   -1.45980e+00   6.16453e-03 DIIS
   @DF-RHF iter   5:  -296.72613265574250   -5.04354e-02   1.08138e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72906848966608   -2.93583e-03   2.05667e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72907269109584   -4.20143e-06   5.06390e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72907269112454   -2.87059e-11   4.34567e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.443675     2A     -5.292267     3A     -5.291938  
       4A     -5.291864     5A     -1.985790     6A     -1.985703  
       7A     -1.985630     8A     -1.985311     9A     -1.985306  
      10A     -0.588961    11A     -0.109822    12A     -0.109548  
      13A     -0.109049  

    Virtual:                                                              

      14A      0.238627    15A      0.271338    16A      0.298385  
      17A      0.353527    18A      0.365456    19A      0.403526  
      20A      0.429824    21A      0.461692    22A      0.472089  
      23A      0.536613    24A      0.561576    25A      0.620529  
      26A      0.650138    27A      0.662233    28A      0.672508  
      29A      0.724308    30A      0.739614    31A      0.742102  
      32A      0.765001    33A      0.796252    34A      0.808948  
      35A      0.847728    36A      0.855679    37A      0.869954  
      38A      0.899391    39A      0.905787    40A      0.935206  
      41A      0.951294    42A      0.954942    43A      1.049542  
      44A      1.062351    45A      1.074142    46A      1.145398  
      47A      1.165258    48A      1.257837    49A      1.267331  
      50A      1.293100    51A      1.419860    52A      1.488748  
      53A      1.728360    54A      1.750970    55A      1.818353  
      56A      1.827624    57A      1.894647    58A      1.916847  
      59A      1.977388    60A      2.037389    61A      2.114047  
      62A      2.160430    63A      2.174372    64A      2.191078  
      65A      2.218265    66A      2.281137    67A      2.334566  
      68A      2.348706    69A      2.368398    70A      2.380493  
      71A      2.401083    72A      2.425817    73A      2.429079  
      74A      2.476161    75A      2.488461    76A      2.509517  
      77A      2.553874    78A      2.602786    79A      2.659669  
      80A      2.750798    81A      2.785988    82A      2.813366  
      83A      2.874576    84A      2.949513    85A      3.014005  
      86A      3.025218    87A      3.059300    88A      3.102533  
      89A      3.144298    90A      3.202159    91A      3.289559  
      92A      3.338514    93A      3.366401    94A      3.408585  
      95A      3.428287    96A      3.519572    97A      3.595560  
      98A      3.627696    99A      3.669024   100A      3.755026  
     101A      4.054839   102A      4.060652   103A      4.078655  
     104A      4.158058   105A      4.213776   106A      4.221428  
     107A      4.263413   108A      4.400729   109A      4.410553  
     110A      4.460088   111A      4.506875   112A      4.513216  
     113A      4.576932   114A      4.637115   115A      4.775657  
     116A      4.911629   117A      5.035760   118A      5.155831  
     119A      5.201169   120A      5.346904   121A      5.376596  
     122A      5.561011   123A      5.995557   124A      6.316980  
     125A      6.337498   126A      6.440155   127A      6.493177  
     128A     19.491091   129A     19.523796   130A     19.612667  
     131A     19.690062   132A     19.894588   133A     26.851888  
     134A     27.005843   135A     27.060438   136A     56.821445  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72907269112454

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.1284188634292605
    Two-Electron Energy =                 228.3993461723047176
    Total Energy =                       -296.7290726911245429


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.600000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10058  B =      0.01636  C =      0.01530 [cm^-1]
  Rotational constants: A =   3015.17144  B =    490.56765  C =    458.82109 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2472489599E-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:  -296.73355328398623   -2.96734e+02   7.55928e-04 
   @DF-RHF iter   1:  -296.74257267474735   -9.01939e-03   1.06060e-04 
   @DF-RHF iter   2:  -296.74345282320718   -8.80148e-04   3.50367e-05 DIIS
   @DF-RHF iter   3:  -296.74357903718447   -1.26214e-04   1.11678e-05 DIIS
   @DF-RHF iter   4:  -296.74358464252253   -5.60534e-06   3.54366e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74358552517947   -8.82657e-07   3.42502e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74358552517941    5.68434e-14   3.16977e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464657     2A     -5.312840     3A     -5.312838  
       4A     -5.312837     5A     -2.006736     6A     -2.006735  
       7A     -2.006734     8A     -2.006731     9A     -2.006731  
      10A     -0.607690    11A     -0.126075    12A     -0.126062  
      13A     -0.126040  

    Virtual:                                                              

      14A      0.155438    15A      0.165541    16A      0.172936  
      17A      0.176198    18A      0.192299    19A      0.207915  
      20A      0.218316    21A      0.243855    22A      0.244290  
      23A      0.280159    24A      0.292125    25A      0.297980  
      26A      0.309094    27A      0.315206    28A      0.324758  
      29A      0.334754    30A      0.345680    31A      0.348230  
      32A      0.366377    33A      0.372764    34A      0.383894  
      35A      0.391017    36A      0.394525    37A      0.406328  
      38A      0.410436    39A      0.412024    40A      0.414236  
      41A      0.422602    42A      0.430792    43A      0.443239  
      44A      0.448396    45A      0.450262    46A      0.462638  
      47A      0.465508    48A      0.491345    49A      0.493842  
      50A      0.500413    51A      0.512021    52A      0.515577  
      53A      0.522661    54A      0.539371    55A      0.542518  
      56A      0.552950    57A      0.562674    58A      0.574513  
      59A      0.583788    60A      0.594131    61A      0.598644  
      62A      0.607743    63A      0.613942    64A      0.617070  
      65A      0.627295    66A      0.635230    67A      0.641055  
      68A      0.647010    69A      0.667441    70A      0.680021  
      71A      0.686814    72A      0.694584    73A      0.711826  
      74A      0.725481    75A      0.731644    76A      0.735977  
      77A      0.746019    78A      0.749388    79A      0.768761  
      80A      0.773095    81A      0.773631    82A      0.786634  
      83A      0.807400    84A      0.824463    85A      0.826385  
      86A      0.830724    87A      0.837443    88A      0.847768  
      89A      0.864843    90A      0.869585    91A      0.873633  
      92A      0.890469    93A      0.906200    94A      0.913716  
      95A      0.925864    96A      0.927690    97A      0.937326  
      98A      0.945384    99A      0.967128   100A      0.977125  
     101A      1.003453   102A      1.014524   103A      1.018158  
     104A      1.036079   105A      1.051874   106A      1.061750  
     107A      1.075824   108A      1.086626   109A      1.105420  
     110A      1.130068   111A      1.140511   112A      1.181405  
     113A      1.221758   114A      1.231194   115A      1.283358  
     116A      1.317662   117A      1.364064   118A      1.385309  
     119A      1.395674   120A      1.403703   121A      1.428283  
     122A      1.429302   123A      1.439876   124A      1.448005  
     125A      1.457404   126A      1.471479   127A      1.477795  
     128A      1.486904   129A      1.517680   130A      1.531460  
     131A      1.544249   132A      1.556397   133A      1.562794  
     134A      1.572096   135A      1.577474   136A      1.595916  
     137A      1.614993   138A      1.621982   139A      1.634784  
     140A      1.663614   141A      1.670496   142A      1.680622  
     143A      1.686880   144A      1.702945   145A      1.718778  
     146A      1.724546   147A      1.731506   148A      1.743874  
     149A      1.754702   150A      1.762961   151A      1.775218  
     152A      1.788455   153A      1.792281   154A      1.815583  
     155A      1.833292   156A      1.851997   157A      1.863146  
     158A      1.892193   159A      1.901720   160A      1.906914  
     161A      1.921951   162A      1.941832   163A      1.953475  
     164A      1.956484   165A      1.977811   166A      1.987554  
     167A      2.008071   168A      2.017040   169A      2.066185  
     170A      2.080077   171A      2.089760   172A      2.098752  
     173A      2.112490   174A      2.130728   175A      2.157894  
     176A      2.186875   177A      2.209592   178A      2.214134  
     179A      2.235317   180A      2.265082   181A      2.296212  
     182A      2.306750   183A      2.328839   184A      2.344481  
     185A      2.375405   186A      2.425366   187A      2.468724  
     188A      2.473759   189A      2.552068   190A      2.580444  
     191A      2.584183   192A      2.608370   193A      2.640104  
     194A      2.663698   195A      2.692205   196A      2.774886  
     197A      2.811761   198A      2.851624   199A      2.885255  
     200A      2.965818   201A      3.017657   202A      3.091172  
     203A      3.214379   204A      3.246264   205A      3.277685  
     206A      3.388212   207A      3.403479   208A      3.600608  
     209A      3.665561   210A      3.770891   211A      3.780149  
     212A      3.793086   213A      3.809111   214A      3.818848  
     215A      3.838176   216A      3.855632   217A      3.893582  
     218A      3.926697   219A      3.931959   220A      3.967653  
     221A      3.991301   222A      4.003714   223A      4.013873  
     224A      4.030120   225A      4.073993   226A      4.096083  
     227A      4.125802   228A      4.139387   229A      4.152709  
     230A      4.200026   231A      4.215879   232A      4.224267  
     233A      4.274535   234A      4.293915   235A      4.308178  
     236A      4.366697   237A      4.391982   238A      4.399996  
     239A      4.422885   240A      4.444100   241A      4.495233  
     242A      4.504344   243A      4.534879   244A      4.556599  
     245A      4.570906   246A      4.591907   247A      4.618171  
     248A      4.660923   249A      4.675226   250A      4.721940  
     251A      4.734167   252A      4.751733   253A      4.771998  
     254A      4.788142   255A      4.797835   256A      4.816569  
     257A      4.832904   258A      4.851050   259A      4.858963  
     260A      4.869502   261A      4.874981   262A      4.903613  
     263A      4.920282   264A      4.936255   265A      4.945391  
     266A      4.958209   267A      4.971776   268A      4.994975  
     269A      5.000865   270A      5.011229   271A      5.019398  
     272A      5.024971   273A      5.041189   274A      5.060307  
     275A      5.061742   276A      5.075859   277A      5.085656  
     278A      5.110565   279A      5.123188   280A      5.162537  
     281A      5.172048   282A      5.187649   283A      5.223973  
     284A      5.234718   285A      5.252133   286A      5.280790  
     287A      5.334526   288A      5.346545   289A      5.369185  
     290A      5.393171   291A      5.431495   292A      5.472883  
     293A      5.486901   294A      5.522861   295A      5.553840  
     296A      5.568582   297A      5.595906   298A      5.645714  
     299A      5.658527   300A      5.707357   301A      5.723485  
     302A      5.792322   303A      5.895139   304A      5.945943  
     305A      5.969796   306A      6.017385   307A      6.037365  
     308A      6.111119   309A      6.146374   310A      6.206803  
     311A      6.314423   312A      6.340007   313A      6.347302  
     314A      6.444216   315A      6.474797   316A      6.502710  
     317A      6.550404   318A      6.578652   319A      6.593562  
     320A      6.635956   321A      6.652788   322A      6.708109  
     323A      6.786724   324A      6.865530   325A      6.886567  
     326A      6.920247   327A      6.923188   328A      7.066877  
     329A      7.094414   330A      7.222153   331A      7.241973  
     332A      7.254982   333A      7.366151   334A      7.400498  
     335A      7.428234   336A      7.482546   337A      7.516878  
     338A      7.539919   339A      7.575242   340A      7.619254  
     341A      7.678205   342A      7.685435   343A      7.715591  
     344A      7.779097   345A      7.917662   346A      7.948235  
     347A      8.032848   348A      8.063523   349A      8.087033  
     350A      8.163264   351A      8.213326   352A      8.280811  
     353A      8.459299   354A      8.479295   355A      8.775355  
     356A      8.822401   357A      8.918778   358A      8.962961  
     359A      9.054297   360A      9.523439   361A      9.561386  
     362A      9.621877   363A      9.724531   364A      9.908662  
     365A      9.966661   366A     11.626131   367A     11.789466  
     368A     15.051688   369A     15.112625   370A     15.453551  
     371A     35.607399   372A     35.670383   373A     35.907017  
     374A     44.058221   375A     67.497181   376A     67.728264  
     377A     94.803246   378A     94.911938   379A     95.339999  
     380A    119.031416  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358552517941

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6417563422941157
    Two-Electron Energy =                 227.8981708171146465
    Total Energy =                       -296.7435855251794692



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:    33.1044      Y:   -29.4682      Z:  -122.8322

  Electronic Dipole Moment: [e a0]
     X:   -34.4286      Y:    30.6473      Z:   127.7448

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1791      Z:     4.9126     Total:     5.2228

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9969      Z:    12.4866     Total:    13.2750


*** tstop() called on g1 at Wed Mar 13 12:49:48 2019
Module time:
	user time   =      87.23 seconds =       1.45 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    2323.86 seconds =      38.73 minutes
	system time =      23.05 seconds =       0.38 minutes
	total time  =        773 seconds =      12.88 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:49:48 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435855251794123 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2138689509393637 [Eh]
	 Opposite-Spin Energy      =      -0.3870763708700408 [Eh]
	 Correlation Energy        =      -0.6009453218094045 [Eh]
	 Total Energy              =    -297.3445308469887891 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0712896503131212 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4644916450440489 [Eh]
	 SCS Correlation Energy    =      -0.5357812953571701 [Eh]
	 SCS Total Energy          =    -297.2793668205366089 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:49:52 2019
Module time:
	user time   =       9.96 seconds =       0.17 minutes
	system time =       0.30 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2333.83 seconds =      38.90 minutes
	system time =      23.35 seconds =       0.39 minutes
	total time  =        777 seconds =      12.95 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34453084698879)

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


*** tstart() called on g1
*** at Wed Mar 13 12:49:52 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.600000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10058  B =      0.01636  C =      0.01530 [cm^-1]
  Rotational constants: A =   3015.17144  B =    490.56765  C =    458.82109 [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        136     136       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 2.5617901820E-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:  -241.08913542322230   -2.41089e+02   6.48476e-02 
   @DF-RHF iter   1:  -243.23024286987470   -2.14111e+00   8.13040e-03 
   @DF-RHF iter   2:  -243.36170684015261   -1.31464e-01   3.34433e-03 DIIS
   @DF-RHF iter   3:  -243.38574163358422   -2.40348e-02   7.95793e-04 DIIS
   @DF-RHF iter   4:  -243.38801870770811   -2.27707e-03   1.99401e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38819542865514   -1.76721e-04   6.40722e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38819543047407   -1.81893e-09   3.45350e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794434     2A    -15.792620     3A    -15.792330  
       4A    -11.601453     5A    -11.447640     6A     -1.525730  
       7A     -1.390022     8A     -1.376065     9A     -1.136150  
      10A     -1.038110    11A     -0.980229    12A     -0.940902  
      13A     -0.865434    14A     -0.861931    15A     -0.828151  
      16A     -0.801358    17A     -0.746892    18A     -0.727856  
      19A     -0.624117    20A     -0.594450  

    Virtual:                                                              

      21A     -0.018315    22A      0.004408    23A      0.020098  
      24A      0.023172    25A      0.048692    26A      0.056652  
      27A      0.082562    28A      0.112757    29A      0.118141  
      30A      0.125775    31A      0.138350    32A      0.165818  
      33A      0.176431    34A      0.220768    35A      0.280712  
      36A      0.322155    37A      0.327486    38A      0.378420  
      39A      0.490633    40A      0.516966    41A      0.525977  
      42A      0.563635    43A      0.564877    44A      0.574876  
      45A      0.636008    46A      0.693601    47A      0.713642  
      48A      0.721363    49A      0.725487    50A      0.741356  
      51A      0.776681    52A      0.782074    53A      0.799544  
      54A      0.813465    55A      0.844230    56A      0.860131  
      57A      0.887604    58A      0.895934    59A      0.916480  
      60A      0.934345    61A      0.961962    62A      0.970634  
      63A      0.979581    64A      1.044052    65A      1.067672  
      66A      1.097736    67A      1.136971    68A      1.165650  
      69A      1.203432    70A      1.223879    71A      1.274984  
      72A      1.299066    73A      1.304655    74A      1.321181  
      75A      1.380248    76A      1.398682    77A      1.452285  
      78A      1.487194    79A      1.503172    80A      1.547571  
      81A      1.638640    82A      1.711610    83A      1.752869  
      84A      1.789365    85A      1.865977    86A      1.896624  
      87A      1.919688    88A      1.934683    89A      1.947197  
      90A      1.967276    91A      1.986661    92A      2.010115  
      93A      2.030344    94A      2.099816    95A      2.104726  
      96A      2.118782    97A      2.178712    98A      2.273284  
      99A      2.339853   100A      2.423476   101A      2.434053  
     102A      2.444010   103A      2.507762   104A      2.564006  
     105A      2.614059   106A      2.631851   107A      2.653517  
     108A      2.687421   109A      2.781334   110A      2.807347  
     111A      2.935958   112A      2.972962   113A      3.072834  
     114A      3.123219   115A      3.154474   116A      3.172744  
     117A      3.197567   118A      3.259132   119A      3.343065  
     120A      3.386827   121A      3.423563   122A      3.813462  
     123A      3.881259   124A      7.721207   125A      7.734824  
     126A      7.801864   127A      9.246440   128A     10.140945  
     129A     10.148784   130A     10.196325   131A     10.270149  
     132A     10.345942   133A     54.033110   134A     54.095122  
     135A     54.390211   136A    128.588678  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38819543047407

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9307082647414973
    Two-Electron Energy =                 266.0994809499400731
    Total Energy =                       -243.3881954304740702


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.600000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10058  B =      0.01636  C =      0.01530 [cm^-1]
  Rotational constants: A =   3015.17144  B =    490.56765  C =    458.82109 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2472489599E-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:  -243.52225056498514   -2.43522e+02   1.00244e-02 
   @DF-RHF iter   1:  -243.66278367676864   -1.40533e-01   3.15875e-04 
   @DF-RHF iter   2:  -243.66367663741610   -8.92961e-04   5.57546e-05 DIIS
   @DF-RHF iter   3:  -243.66373679575139   -6.01583e-05   2.07531e-05 DIIS
   @DF-RHF iter   4:  -243.66374602242428   -9.22667e-06   5.08197e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66374694324321   -9.20819e-07   1.07882e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66374694324315    5.68434e-14   5.77668e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789383     2A    -15.789182     3A    -15.787193  
       4A    -11.595673     5A    -11.440060     6A     -1.535122  
       7A     -1.400352     8A     -1.387111     9A     -1.142890  
      10A     -1.041930    11A     -0.976884    12A     -0.938302  
      13A     -0.861616    14A     -0.858944    15A     -0.826174  
      16A     -0.797473    17A     -0.745506    18A     -0.727124  
      19A     -0.622255    20A     -0.592786  

    Virtual:                                                              

      21A     -0.082299    22A     -0.065047    23A     -0.057606  
      24A     -0.051583    25A     -0.026291    26A     -0.022184  
      27A     -0.017732    28A     -0.014418    29A     -0.008694  
      30A      0.000371    31A      0.012349    32A      0.035575  
      33A      0.045152    34A      0.050052    35A      0.053806  
      36A      0.060780    37A      0.069957    38A      0.074923  
      39A      0.079046    40A      0.086099    41A      0.093646  
      42A      0.105205    43A      0.114341    44A      0.127243  
      45A      0.137062    46A      0.138613    47A      0.146890  
      48A      0.152011    49A      0.160231    50A      0.167342  
      51A      0.172662    52A      0.176968    53A      0.184663  
      54A      0.193123    55A      0.196911    56A      0.201523  
      57A      0.209861    58A      0.224887    59A      0.227469  
      60A      0.231396    61A      0.235082    62A      0.244971  
      63A      0.256665    64A      0.263341    65A      0.265231  
      66A      0.279224    67A      0.281289    68A      0.294521  
      69A      0.300045    70A      0.302498    71A      0.308989  
      72A      0.318759    73A      0.323918    74A      0.328940  
      75A      0.339103    76A      0.351910    77A      0.359917  
      78A      0.362362    79A      0.369700    80A      0.376857  
      81A      0.391937    82A      0.407146    83A      0.410721  
      84A      0.414531    85A      0.423161    86A      0.434811  
      87A      0.437174    88A      0.442657    89A      0.455457  
      90A      0.459665    91A      0.469554    92A      0.474746  
      93A      0.482442    94A      0.511253    95A      0.520021  
      96A      0.527535    97A      0.538793    98A      0.554142  
      99A      0.561593   100A      0.564915   101A      0.575047  
     102A      0.615238   103A      0.624155   104A      0.627580  
     105A      0.649510   106A      0.663624   107A      0.672493  
     108A      0.677640   109A      0.682587   110A      0.703657  
     111A      0.710257   112A      0.717870   113A      0.724514  
     114A      0.735526   115A      0.741847   116A      0.752133  
     117A      0.759669   118A      0.778859   119A      0.792746  
     120A      0.797209   121A      0.811859   122A      0.825774  
     123A      0.841584   124A      0.859515   125A      0.873366  
     126A      0.886325   127A      0.906365   128A      0.917551  
     129A      0.926887   130A      0.951499   131A      0.969390  
     132A      0.986811   133A      0.989276   134A      1.011253  
     135A      1.012754   136A      1.026069   137A      1.050805  
     138A      1.074857   139A      1.077985   140A      1.106575  
     141A      1.129578   142A      1.134696   143A      1.142576  
     144A      1.160171   145A      1.183244   146A      1.195147  
     147A      1.208865   148A      1.224490   149A      1.238990  
     150A      1.251258   151A      1.288510   152A      1.301047  
     153A      1.328010   154A      1.338099   155A      1.343508  
     156A      1.349709   157A      1.373457   158A      1.399313  
     159A      1.420063   160A      1.444825   161A      1.452016  
     162A      1.479863   163A      1.493495   164A      1.514845  
     165A      1.528847   166A      1.560002   167A      1.581421  
     168A      1.602443   169A      1.624514   170A      1.635329  
     171A      1.660192   172A      1.668291   173A      1.729744  
     174A      1.733224   175A      1.747743   176A      1.833129  
     177A      1.875998   178A      1.880768   179A      1.897766  
     180A      1.899777   181A      1.919799   182A      1.935982  
     183A      1.950754   184A      1.960949   185A      1.965403  
     186A      1.989919   187A      2.004680   188A      2.018645  
     189A      2.033667   190A      2.053621   191A      2.068229  
     192A      2.105006   193A      2.125600   194A      2.169601  
     195A      2.210544   196A      2.230357   197A      2.245984  
     198A      2.252898   199A      2.297243   200A      2.303266  
     201A      2.341873   202A      2.387370   203A      2.401099  
     204A      2.414843   205A      2.428201   206A      2.453319  
     207A      2.482360   208A      2.563477   209A      2.674215  
     210A      2.691619   211A      2.730554   212A      2.754671  
     213A      2.801862   214A      2.819594   215A      2.842248  
     216A      2.891594   217A      2.914061   218A      2.953343  
     219A      2.986558   220A      2.998619   221A      3.021841  
     222A      3.035541   223A      3.054190   224A      3.059144  
     225A      3.083269   226A      3.111439   227A      3.169694  
     228A      3.184873   229A      3.204653   230A      3.235784  
     231A      3.243409   232A      3.265823   233A      3.272062  
     234A      3.299684   235A      3.303709   236A      3.305036  
     237A      3.328897   238A      3.344356   239A      3.352095  
     240A      3.371757   241A      3.385979   242A      3.426042  
     243A      3.442403   244A      3.450535   245A      3.503341  
     246A      3.530683   247A      3.550853   248A      3.569270  
     249A      3.580017   250A      3.605702   251A      3.615486  
     252A      3.649225   253A      3.663180   254A      3.677267  
     255A      3.687816   256A      3.712867   257A      3.754488  
     258A      3.797319   259A      3.815200   260A      3.839863  
     261A      3.903280   262A      3.938189   263A      3.942995  
     264A      3.967115   265A      3.979880   266A      4.039239  
     267A      4.044611   268A      4.061406   269A      4.107324  
     270A      4.113817   271A      4.148218   272A      4.174841  
     273A      4.195845   274A      4.212505   275A      4.217087  
     276A      4.229960   277A      4.246771   278A      4.253674  
     279A      4.278317   280A      4.301963   281A      4.311324  
     282A      4.343601   283A      4.367296   284A      4.375166  
     285A      4.396924   286A      4.435721   287A      4.447425  
     288A      4.463372   289A      4.476496   290A      4.505196  
     291A      4.525274   292A      4.560821   293A      4.576014  
     294A      4.608565   295A      4.618642   296A      4.650761  
     297A      4.709625   298A      4.731118   299A      4.828266  
     300A      4.887594   301A      4.927886   302A      4.946360  
     303A      4.953418   304A      4.970636   305A      4.988126  
     306A      4.998646   307A      5.030973   308A      5.042318  
     309A      5.067728   310A      5.088225   311A      5.119594  
     312A      5.160337   313A      5.210828   314A      5.247246  
     315A      5.275777   316A      5.287193   317A      5.343360  
     318A      5.397691   319A      5.409542   320A      5.419951  
     321A      5.480417   322A      5.502774   323A      5.530114  
     324A      5.562459   325A      5.579433   326A      5.587606  
     327A      5.626587   328A      5.650980   329A      5.685397  
     330A      5.750624   331A      5.791305   332A      5.815535  
     333A      5.833654   334A      5.883914   335A      5.891413  
     336A      5.894398   337A      5.947784   338A      5.994615  
     339A      6.018888   340A      6.039948   341A      6.090572  
     342A      6.126922   343A      6.168222   344A      6.190073  
     345A      6.323440   346A      6.446082   347A      6.604676  
     348A      6.743256   349A      6.816855   350A      6.981973  
     351A      7.054682   352A      7.133236   353A      7.166296  
     354A      7.322142   355A     10.074084   356A     10.075911  
     357A     10.080192   358A     10.114008   359A     10.119050  
     360A     10.130812   361A     10.187443   362A     10.249204  
     363A     10.301944   364A     10.574868   365A     12.588984  
     366A     12.597032   367A     12.679623   368A     12.730118  
     369A     12.760972   370A     17.200880   371A     24.421590  
     372A     24.776121   373A     34.030839   374A     34.102355  
     375A     34.525020   376A     84.115915   377A     84.189996  
     378A     84.461985   379A     88.446036   380A    289.140165  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66374694324315

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.5016340833642516
    Two-Electron Energy =                 266.3948552557937433
    Total Energy =                       -243.6637469432431544



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:     0.0104      Y:     0.5624      Z:    -0.0037

  Dipole Moment: [e a0]
     X:     0.0104      Y:     0.5624      Z:    -0.0037     Total:     0.5625

  Dipole Moment: [D]
     X:     0.0263      Y:     1.4294      Z:    -0.0093     Total:     1.4297


*** tstop() called on g1 at Wed Mar 13 12:50:27 2019
Module time:
	user time   =     101.63 seconds =       1.69 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =    2435.47 seconds =      40.59 minutes
	system time =      24.11 seconds =       0.40 minutes
	total time  =        812 seconds =      13.53 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:50:27 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6637469432431544 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2394640054202510 [Eh]
	 Opposite-Spin Energy      =      -0.8073860151698781 [Eh]
	 Correlation Energy        =      -1.0468500205901290 [Eh]
	 Total Energy              =    -244.7105969638332965 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0798213351400837 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9688632182038537 [Eh]
	 SCS Correlation Energy    =      -1.0486845533439373 [Eh]
	 SCS Total Energy          =    -244.7124314965871008 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:50:31 2019
Module time:
	user time   =      11.04 seconds =       0.18 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2446.51 seconds =      40.78 minutes
	system time =      24.48 seconds =       0.41 minutes
	total time  =        816 seconds =      13.60 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71059696383330)

   ==> 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 12:50:31 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.600000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10058  B =      0.01636  C =      0.01530 [cm^-1]
  Rotational constants: A =   3015.17144  B =    490.56765  C =    458.82109 [MHz]
  Nuclear repulsion =  365.716546651086844

  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        136     136       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 2.5617901820E-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:  -288.44917050329144   -2.88449e+02   2.16639e-01 
   @DF-RHF iter   1:  -435.90398426494244   -1.47455e+02   1.94996e-01 
   @DF-RHF iter   2:  -447.39406183805920   -1.14901e+01   1.66079e-01 DIIS
   @DF-RHF iter   3:  -513.05435101137505   -6.56603e+01   8.34230e-02 DIIS
   @DF-RHF iter   4:  -473.27409432276147    3.97803e+01   9.67631e-02 DIIS
   @DF-RHF iter   5:  -538.42021162977369   -6.51461e+01   1.75839e-02 DIIS
   @DF-RHF iter   6:  -539.78981034635967   -1.36960e+00   1.16049e-02 DIIS
   @DF-RHF iter   7:  -540.11852887572581   -3.28719e-01   3.81550e-03 DIIS
   @DF-RHF iter   8:  -540.16140244145799   -4.28736e-02   1.84394e-03 SOSCF, nmicro = 11
   @DF-RHF iter   9:  -540.17364110417043   -1.22387e-02   5.10480e-05 SOSCF, nmicro = 11
   @DF-RHF iter  10:  -540.17366330442530   -2.22003e-05   2.98253e-07 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.17366330477194   -3.46631e-10   2.25042e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.642467     2A    -15.642072     3A    -15.622068  
       4A    -11.442969     5A    -11.285481     6A     -7.572127  
       7A     -5.420802     8A     -5.420683     9A     -5.420521  
      10A     -2.115046    11A     -2.114898    12A     -2.114817  
      13A     -2.114679    14A     -2.114551    15A     -1.369039  
      16A     -1.232892    17A     -1.224948    18A     -0.978718  
      19A     -0.884997    20A     -0.825970    21A     -0.790154  
      22A     -0.758264    23A     -0.713956    24A     -0.711187  
      25A     -0.651139    26A     -0.641824    27A     -0.592697  
      28A     -0.570618    29A     -0.476508    30A     -0.444040  
      31A     -0.250433    32A     -0.246318    33A     -0.221270  

    Virtual:                                                              

      34A      0.121297    35A      0.158569    36A      0.164290  
      37A      0.169711    38A      0.191668    39A      0.214298  
      40A      0.249718    41A      0.262334    42A      0.289753  
      43A      0.339610    44A      0.393019    45A      0.460354  
      46A      0.469302    47A      0.518028    48A      0.561055  
      49A      0.619831    50A      0.630615    51A      0.636796  
      52A      0.660802    53A      0.672209    54A      0.678978  
      55A      0.690783    56A      0.701462    57A      0.724523  
      58A      0.748291    59A      0.757968    60A      0.772820  
      61A      0.788508    62A      0.836093    63A      0.855269  
      64A      0.876788    65A      0.897344    66A      0.906890  
      67A      0.928444    68A      0.939479    69A      0.968769  
      70A      1.000850    71A      1.012085    72A      1.024331  
      73A      1.046522    74A      1.055192    75A      1.105591  
      76A      1.202696    77A      1.236258    78A      1.280459  
      79A      1.365976    80A      1.406952    81A      1.439811  
      82A      1.445109    83A      1.460993    84A      1.484394  
      85A      1.539832    86A      1.565605    87A      1.623459  
      88A      1.637970    89A      1.690137    90A      1.789672  
      91A      1.858515    92A      1.896138    93A      1.933520  
      94A      2.013018    95A      2.050926    96A      2.070415  
      97A      2.083018    98A      2.095941    99A      2.115570  
     100A      2.139303   101A      2.161031   102A      2.181362  
     103A      2.250553   104A      2.258459   105A      2.272870  
     106A      2.332316   107A      2.425046   108A      2.496785  
     109A      2.567816   110A      2.584223   111A      2.599527  
     112A      2.661972   113A      2.719870   114A      2.768462  
     115A      2.784965   116A      2.804945   117A      2.837749  
     118A      2.939620   119A      2.964831   120A      3.092459  
     121A      3.129016   122A      3.229136   123A      3.283619  
     124A      3.312544   125A      3.326847   126A      3.350358  
     127A      3.412349   128A      3.492021   129A      3.534540  
     130A      3.581129   131A      3.969215   132A      4.034245  
     133A     19.365202   134A     19.400230   135A     19.568103  
     136A     56.694318  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.17366330477194

   => Energetics <=

    Nuclear Repulsion Energy =            365.7165466510868441
    One-Electron Energy =               -1576.5241094424172843
    Two-Electron Energy =                 670.6338994865584482
    Total Energy =                       -540.1736633047719351


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.600000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10058  B =      0.01636  C =      0.01530 [cm^-1]
  Rotational constants: A =   3015.17144  B =    490.56765  C =    458.82109 [MHz]
  Nuclear repulsion =  365.716546651086844

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2472489599E-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:  -540.31246244376700   -5.40312e+02   1.00726e-02 
   @DF-RHF iter   1:  -540.46329394447946   -1.50832e-01   3.33825e-04 
   @DF-RHF iter   2:  -540.46492277776395   -1.62883e-03   7.20799e-05 DIIS
   @DF-RHF iter   3:  -540.46507105038404   -1.48273e-04   3.43431e-05 DIIS
   @DF-RHF iter   4:  -540.46509797119154   -2.69208e-05   1.02752e-05 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.46510281432666   -4.84314e-06   9.24592e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.46510281432927   -2.61480e-12   9.48516e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.640138     2A    -15.639790     3A    -15.623701  
       4A    -11.440150     5A    -11.280674     6A     -7.590684  
       7A     -5.439237     8A     -5.438922     9A     -5.438828  
      10A     -2.133708    11A     -2.133549    12A     -2.133348  
      13A     -2.133146    14A     -2.132981    15A     -1.381872  
      16A     -1.246497    17A     -1.238728    18A     -0.988306  
      19A     -0.891276    20A     -0.825577    21A     -0.790138  
      22A     -0.771432    23A     -0.712923    24A     -0.710337  
      25A     -0.655000    26A     -0.641378    27A     -0.594355  
      28A     -0.572478    29A     -0.476797    30A     -0.446101  
      31A     -0.265204    32A     -0.261090    33A     -0.235405  

    Virtual:                                                              

      34A      0.037545    35A      0.060400    36A      0.063078  
      37A      0.085741    38A      0.089781    39A      0.094276  
      40A      0.096772    41A      0.105491    42A      0.111145  
      43A      0.137493    44A      0.154682    45A      0.161105  
      46A      0.166043    47A      0.182739    48A      0.188040  
      49A      0.192294    50A      0.203285    51A      0.212596  
      52A      0.222951    53A      0.242160    54A      0.249256  
      55A      0.250337    56A      0.261730    57A      0.269710  
      58A      0.278511    59A      0.282892    60A      0.284816  
      61A      0.289574    62A      0.296504    63A      0.301507  
      64A      0.309455    65A      0.316568    66A      0.318764  
      67A      0.324221    68A      0.331048    69A      0.336854  
      70A      0.349354    71A      0.356421    72A      0.367253  
      73A      0.375653    74A      0.384228    75A      0.389796  
      76A      0.400321    77A      0.403712    78A      0.416792  
      79A      0.425194    80A      0.430253    81A      0.433688  
      82A      0.440729    83A      0.445808    84A      0.453080  
      85A      0.462866    86A      0.468116    87A      0.483032  
      88A      0.490216    89A      0.499599    90A      0.503325  
      91A      0.510214    92A      0.520240    93A      0.529715  
      94A      0.539844    95A      0.543961    96A      0.549405  
      97A      0.557657    98A      0.562545    99A      0.567257  
     100A      0.569227   101A      0.583489   102A      0.589155  
     103A      0.600248   104A      0.607602   105A      0.610023  
     106A      0.631962   107A      0.644361   108A      0.659893  
     109A      0.675552   110A      0.683335   111A      0.686478  
     112A      0.697007   113A      0.721907   114A      0.736382  
     115A      0.748362   116A      0.757959   117A      0.767760  
     118A      0.779192   119A      0.784098   120A      0.792785  
     121A      0.820011   122A      0.829214   123A      0.852012  
     124A      0.854741   125A      0.872093   126A      0.890742  
     127A      0.902688   128A      0.920765   129A      0.926916  
     130A      0.941932   131A      0.948165   132A      0.961448  
     133A      0.979434   134A      0.990085   135A      1.011987  
     136A      1.021473   137A      1.037322   138A      1.050146  
     139A      1.065952   140A      1.071498   141A      1.096093  
     142A      1.101995   143A      1.113428   144A      1.135093  
     145A      1.137468   146A      1.151648   147A      1.167439  
     148A      1.184566   149A      1.201966   150A      1.236655  
     151A      1.240413   152A      1.255131   153A      1.273416  
     154A      1.285932   155A      1.290941   156A      1.304470  
     157A      1.310770   158A      1.323356   159A      1.328337  
     160A      1.348522   161A      1.360875   162A      1.367840  
     163A      1.395189   164A      1.414540   165A      1.426933  
     166A      1.443624   167A      1.460258   168A      1.479983  
     169A      1.489750   170A      1.520998   171A      1.533150  
     172A      1.539888   173A      1.546439   174A      1.562742  
     175A      1.586110   176A      1.601266   177A      1.615228  
     178A      1.635200   179A      1.644586   180A      1.654377  
     181A      1.677751   182A      1.695570   183A      1.726102  
     184A      1.743840   185A      1.764487   186A      1.792190  
     187A      1.803253   188A      1.810104   189A      1.835117  
     190A      1.857458   191A      1.871880   192A      1.892371  
     193A      1.899669   194A      1.959463   195A      1.968443  
     196A      1.984751   197A      2.011656   198A      2.054236  
     199A      2.069684   200A      2.078013   201A      2.089536  
     202A      2.115269   203A      2.135874   204A      2.154778  
     205A      2.160341   206A      2.192394   207A      2.215930  
     208A      2.246665   209A      2.248356   210A      2.273691  
     211A      2.422312   212A      2.438242   213A      2.521363  
     214A      2.553709   215A      2.576907   216A      2.596801  
     217A      2.700404   218A      2.814642   219A      2.828124  
     220A      2.845445   221A      2.892931   222A      2.937181  
     223A      2.963028   224A      2.984508   225A      3.037522  
     226A      3.060367   227A      3.092942   228A      3.132682  
     229A      3.145955   230A      3.166256   231A      3.178696  
     232A      3.196024   233A      3.198645   234A      3.231706  
     235A      3.251011   236A      3.307442   237A      3.330319  
     238A      3.345310   239A      3.371693   240A      3.388855  
     241A      3.400291   242A      3.417339   243A      3.438199  
     244A      3.442502   245A      3.445716   246A      3.463741  
     247A      3.481956   248A      3.491122   249A      3.505673  
     250A      3.520071   251A      3.562166   252A      3.569636  
     253A      3.589579   254A      3.603845   255A      3.649202  
     256A      3.656327   257A      3.661852   258A      3.672243  
     259A      3.697548   260A      3.700264   261A      3.713588  
     262A      3.738237   263A      3.751043   264A      3.763342  
     265A      3.783854   266A      3.795325   267A      3.809606  
     268A      3.824109   269A      3.841677   270A      3.876145  
     271A      3.903446   272A      3.928691   273A      3.936523  
     274A      3.964666   275A      3.990502   276A      3.998679  
     277A      4.065774   278A      4.089581   279A      4.100798  
     280A      4.121087   281A      4.133413   282A      4.192912  
     283A      4.197121   284A      4.217198   285A      4.260614  
     286A      4.265233   287A      4.301190   288A      4.327429  
     289A      4.344962   290A      4.359505   291A      4.367045  
     292A      4.379313   293A      4.396611   294A      4.410594  
     295A      4.424825   296A      4.459199   297A      4.461739  
     298A      4.507166   299A      4.515705   300A      4.533197  
     301A      4.586424   302A      4.595695   303A      4.620184  
     304A      4.630787   305A      4.659863   306A      4.665724  
     307A      4.699187   308A      4.725008   309A      4.755954  
     310A      4.770173   311A      4.799504   312A      4.850929  
     313A      4.880194   314A      4.977086   315A      5.021839  
     316A      5.076756   317A      5.092233   318A      5.097888  
     319A      5.119799   320A      5.137903   321A      5.149933  
     322A      5.180192   323A      5.196630   324A      5.198762  
     325A      5.225056   326A      5.257760   327A      5.270840  
     328A      5.320239   329A      5.372252   330A      5.396719  
     331A      5.429511   332A      5.444010   333A      5.497089  
     334A      5.549935   335A      5.567026   336A      5.573218  
     337A      5.636398   338A      5.654717   339A      5.686635  
     340A      5.714856   341A      5.732640   342A      5.744227  
     343A      5.782770   344A      5.807321   345A      5.839618  
     346A      5.898645   347A      5.942890   348A      5.963737  
     349A      5.986576   350A      6.036001   351A      6.044058  
     352A      6.050263   353A      6.095550   354A      6.149377  
     355A      6.170208   356A      6.190767   357A      6.243004  
     358A      6.279811   359A      6.315826   360A      6.349537  
     361A      6.474917   362A      6.601751   363A      6.755469  
     364A      6.893427   365A      6.965186   366A      7.130588  
     367A      7.201994   368A      7.285338   369A      7.313642  
     370A      7.473571   371A     24.576793   372A     24.934224  
     373A     34.179170   374A     34.260532   375A     34.678672  
     376A     35.481976   377A     35.545060   378A     35.781604  
     379A     43.932483   380A    118.906869  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.46510281432927

   => Energetics <=

    Nuclear Repulsion Energy =            365.7165466510868441
    One-Electron Energy =               -1576.5557889446508852
    Two-Electron Energy =                 670.3741394792347137
    Total Energy =                       -540.4651028143292706



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:    33.1044      Y:   -29.4682      Z:  -122.8322

  Electronic Dipole Moment: [e a0]
     X:   -34.2297      Y:    30.9766      Z:   126.9667

  Dipole Moment: [e a0]
     X:    -1.1253      Y:     1.5084      Z:     4.1345     Total:     4.5427

  Dipole Moment: [D]
     X:    -2.8602      Y:     3.8339      Z:    10.5089     Total:    11.5463


*** tstop() called on g1 at Wed Mar 13 12:51:05 2019
Module time:
	user time   =     110.22 seconds =       1.84 minutes
	system time =       1.09 seconds =       0.02 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    2556.73 seconds =      42.61 minutes
	system time =      25.58 seconds =       0.43 minutes
	total time  =        850 seconds =      14.17 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:51:05 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.4651028143292706 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4690492016017861 [Eh]
	 Opposite-Spin Energy      =      -1.2110806177395959 [Eh]
	 Correlation Energy        =      -1.6801298193413821 [Eh]
	 Total Energy              =    -542.1452326336706165 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1563497338672620 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4532967412875151 [Eh]
	 SCS Correlation Energy    =      -1.6096464751547770 [Eh]
	 SCS Total Energy          =    -542.0747492894840889 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:51:10 2019
Module time:
	user time   =      14.03 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2570.77 seconds =      42.85 minutes
	system time =      26.01 seconds =       0.43 minutes
	total time  =        855 seconds =      14.25 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.14523263367062)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.055127810822        0.000000000000        0.000000000000
        2     -542.145232633671      -56.541632333252      -56.541632333252

   => 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   -56.541632
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 12:51:11 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.700000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10012  B =      0.01537  C =      0.01443 [cm^-1]
  Rotational constants: A =   3001.51575  B =    460.71255  C =    432.51325 [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        136     136       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 2.5957910849E-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:   -30.97062115182542   -3.09706e+01   2.12060e-01 
   @DF-RHF iter   1:  -178.33534005032539   -1.47365e+02   2.14062e-01 
   @DF-RHF iter   2:  -289.96718619864174   -1.11632e+02   1.21061e-01 DIIS
   @DF-RHF iter   3:  -295.21305960326993   -5.24587e+00   2.53968e-02 DIIS
   @DF-RHF iter   4:  -296.67485527240876   -1.46180e+00   6.19516e-03 DIIS
   @DF-RHF iter   5:  -296.72591548512463   -5.10602e-02   1.08944e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72891009036431   -2.99461e-03   2.11551e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72891457639247   -4.48603e-06   5.44618e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72891457642544   -3.29692e-11   4.52183e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.443268     2A     -5.291854     3A     -5.291532  
       4A     -5.291468     5A     -1.985380     6A     -1.985291  
       7A     -1.985228     8A     -1.984911     9A     -1.984907  
      10A     -0.588637    11A     -0.109564    12A     -0.109304  
      13A     -0.108709  

    Virtual:                                                              

      14A      0.235678    15A      0.268798    16A      0.295796  
      17A      0.351283    18A      0.362754    19A      0.401672  
      20A      0.426098    21A      0.459726    22A      0.470309  
      23A      0.535274    24A      0.556350    25A      0.618888  
      26A      0.646901    27A      0.659996    28A      0.672175  
      29A      0.721173    30A      0.738943    31A      0.741360  
      32A      0.767575    33A      0.795892    34A      0.811297  
      35A      0.846436    36A      0.851403    37A      0.869763  
      38A      0.893710    39A      0.900527    40A      0.927487  
      41A      0.936862    42A      0.947679    43A      1.035317  
      44A      1.055898    45A      1.068979    46A      1.140639  
      47A      1.146038    48A      1.243246    49A      1.259977  
      50A      1.287281    51A      1.411413    52A      1.479929  
      53A      1.725481    54A      1.745629    55A      1.814955  
      56A      1.821279    57A      1.890728    58A      1.912414  
      59A      1.967583    60A      2.032991    61A      2.107284  
      62A      2.149850    63A      2.171613    64A      2.185779  
      65A      2.214037    66A      2.272201    67A      2.330711  
      68A      2.344124    69A      2.362822    70A      2.373068  
      71A      2.392803    72A      2.419384    73A      2.423272  
      74A      2.473404    75A      2.483372    76A      2.503538  
      77A      2.548475    78A      2.597190    79A      2.653681  
      80A      2.744732    81A      2.782566    82A      2.808677  
      83A      2.869418    84A      2.939264    85A      3.009632  
      86A      3.018267    87A      3.050276    88A      3.096473  
      89A      3.134272    90A      3.197549    91A      3.284047  
      92A      3.331067    93A      3.358655    94A      3.402840  
      95A      3.416744    96A      3.515520    97A      3.591385  
      98A      3.622885    99A      3.664807   100A      3.749318  
     101A      4.050307   102A      4.057191   103A      4.075354  
     104A      4.154113   105A      4.209066   106A      4.217124  
     107A      4.258346   108A      4.396741   109A      4.405478  
     110A      4.448258   111A      4.502442   112A      4.508949  
     113A      4.566330   114A      4.625251   115A      4.769697  
     116A      4.906856   117A      5.030068   118A      5.149830  
     119A      5.194585   120A      5.342669   121A      5.372195  
     122A      5.556755   123A      5.989628   124A      6.313945  
     125A      6.334002   126A      6.436576   127A      6.487758  
     128A     19.480269   129A     19.513755   130A     19.611745  
     131A     19.663088   132A     19.874037   133A     26.844307  
     134A     26.992108   135A     27.054608   136A     56.804300  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72891457642544

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.1377222973338803
    Two-Electron Energy =                 228.4088077209084418
    Total Energy =                       -296.7289145764254386


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.700000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10012  B =      0.01537  C =      0.01443 [cm^-1]
  Rotational constants: A =   3001.51575  B =    460.71255  C =    432.51325 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2617162455E-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:  -296.73340122420512   -2.96733e+02   7.67645e-04 
   @DF-RHF iter   1:  -296.74256234944835   -9.16113e-03   1.06899e-04 
   @DF-RHF iter   2:  -296.74345000955350   -8.87660e-04   3.51494e-05 DIIS
   @DF-RHF iter   3:  -296.74357695555705   -1.26946e-04   1.11342e-05 DIIS
   @DF-RHF iter   4:  -296.74358252541202   -5.56985e-06   3.54531e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74358341227367   -8.86862e-07   3.43945e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74358341227548   -1.81899e-12   3.15519e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464647     2A     -5.312831     3A     -5.312829  
       4A     -5.312828     5A     -2.006728     6A     -2.006726  
       7A     -2.006725     8A     -2.006722     9A     -2.006722  
      10A     -0.607686    11A     -0.126073    12A     -0.126060  
      13A     -0.126037  

    Virtual:                                                              

      14A      0.154152    15A      0.166806    16A      0.173030  
      17A      0.176636    18A      0.191379    19A      0.206755  
      20A      0.217010    21A      0.242260    22A      0.243087  
      23A      0.278839    24A      0.289677    25A      0.297047  
      26A      0.307627    27A      0.313707    28A      0.322968  
      29A      0.333733    30A      0.343610    31A      0.346594  
      32A      0.367962    33A      0.371969    34A      0.382598  
      35A      0.388754    36A      0.392647    37A      0.404899  
      38A      0.409524    39A      0.412552    40A      0.413818  
      41A      0.420258    42A      0.429831    43A      0.441755  
      44A      0.445963    45A      0.447948    46A      0.461307  
      47A      0.463167    48A      0.489383    49A      0.491180  
      50A      0.498363    51A      0.509908    52A      0.513013  
      53A      0.520395    54A      0.538144    55A      0.541357  
      56A      0.551630    57A      0.561662    58A      0.572476  
      59A      0.582039    60A      0.592057    61A      0.596831  
      62A      0.605842    63A      0.611997    64A      0.614696  
      65A      0.625326    66A      0.633483    67A      0.639272  
      68A      0.643651    69A      0.665658    70A      0.678995  
      71A      0.684382    72A      0.689762    73A      0.708422  
      74A      0.723694    75A      0.728510    76A      0.733184  
      77A      0.743000    78A      0.747677    79A      0.766430  
      80A      0.769271    81A      0.772455    82A      0.783434  
      83A      0.803382    84A      0.822923    85A      0.824179  
      86A      0.827363    87A      0.833242    88A      0.843627  
      89A      0.861503    90A      0.864729    91A      0.868773  
      92A      0.887310    93A      0.900769    94A      0.911185  
      95A      0.922783    96A      0.924684    97A      0.931981  
      98A      0.942930    99A      0.962866   100A      0.973703  
     101A      1.000222   102A      1.011006   103A      1.017251  
     104A      1.033754   105A      1.042030   106A      1.057560  
     107A      1.073133   108A      1.083462   109A      1.099308  
     110A      1.127505   111A      1.138917   112A      1.178201  
     113A      1.211780   114A      1.230291   115A      1.278027  
     116A      1.310127   117A      1.362684   118A      1.385622  
     119A      1.392482   120A      1.405098   121A      1.422458  
     122A      1.424151   123A      1.430133   124A      1.445275  
     125A      1.455524   126A      1.463506   127A      1.474707  
     128A      1.486027   129A      1.513468   130A      1.530741  
     131A      1.539967   132A      1.549147   133A      1.558515  
     134A      1.568170   135A      1.575325   136A      1.589290  
     137A      1.605466   138A      1.616618   139A      1.628719  
     140A      1.658066   141A      1.667193   142A      1.675712  
     143A      1.681712   144A      1.701008   145A      1.713119  
     146A      1.716101   147A      1.727382   148A      1.737639  
     149A      1.745888   150A      1.759171   151A      1.772286  
     152A      1.781588   153A      1.788450   154A      1.811097  
     155A      1.822586   156A      1.843935   157A      1.851556  
     158A      1.883502   159A      1.893526   160A      1.903178  
     161A      1.917467   162A      1.929064   163A      1.949300  
     164A      1.956110   165A      1.967524   166A      1.982013  
     167A      2.005064   168A      2.015760   169A      2.047799  
     170A      2.081276   171A      2.089949   172A      2.098389  
     173A      2.105793   174A      2.128267   175A      2.147207  
     176A      2.182124   177A      2.198444   178A      2.210733  
     179A      2.231973   180A      2.256360   181A      2.285774  
     182A      2.297614   183A      2.315016   184A      2.334503  
     185A      2.369553   186A      2.416021   187A      2.457915  
     188A      2.470870   189A      2.547849   190A      2.570431  
     191A      2.578329   192A      2.600551   193A      2.635280  
     194A      2.657886   195A      2.684680   196A      2.769445  
     197A      2.802087   198A      2.848210   199A      2.880070  
     200A      2.962806   201A      3.013370   202A      3.086203  
     203A      3.209022   204A      3.242193   205A      3.273361  
     206A      3.384184   207A      3.399815   208A      3.597486  
     209A      3.661488   210A      3.768372   211A      3.775849  
     212A      3.789740   213A      3.805790   214A      3.818201  
     215A      3.833686   216A      3.844030   217A      3.884040  
     218A      3.912569   219A      3.927241   220A      3.961640  
     221A      3.983603   222A      3.995325   223A      4.011074  
     224A      4.019851   225A      4.067476   226A      4.090881  
     227A      4.112001   228A      4.133525   229A      4.146848  
     230A      4.193449   231A      4.211077   232A      4.221428  
     233A      4.264152   234A      4.286523   235A      4.304275  
     236A      4.362094   237A      4.385520   238A      4.393489  
     239A      4.415730   240A      4.436053   241A      4.485438  
     242A      4.498148   243A      4.529810   244A      4.549904  
     245A      4.565924   246A      4.583882   247A      4.613512  
     248A      4.653944   249A      4.671797   250A      4.716583  
     251A      4.725626   252A      4.747935   253A      4.767223  
     254A      4.776108   255A      4.792122   256A      4.810584  
     257A      4.827437   258A      4.847964   259A      4.855049  
     260A      4.861566   261A      4.870000   262A      4.899864  
     263A      4.914409   264A      4.931550   265A      4.941359  
     266A      4.954309   267A      4.967030   268A      4.988974  
     269A      4.995795   270A      5.008180   271A      5.015338  
     272A      5.020457   273A      5.033952   274A      5.052210  
     275A      5.056999   276A      5.071400   277A      5.079080  
     278A      5.106125   279A      5.118673   280A      5.155494  
     281A      5.165939   282A      5.179724   283A      5.214147  
     284A      5.221901   285A      5.248729   286A      5.274841  
     287A      5.315122   288A      5.332464   289A      5.363860  
     290A      5.388824   291A      5.426264   292A      5.461496  
     293A      5.481768   294A      5.511728   295A      5.547903  
     296A      5.563545   297A      5.591896   298A      5.641229  
     299A      5.653961   300A      5.690960   301A      5.718729  
     302A      5.787871   303A      5.890307   304A      5.941737  
     305A      5.964286   306A      6.013535   307A      6.033519  
     308A      6.104723   309A      6.143463   310A      6.203270  
     311A      6.310281   312A      6.334837   313A      6.341876  
     314A      6.440304   315A      6.469756   316A      6.495007  
     317A      6.546217   318A      6.574139   319A      6.588871  
     320A      6.630466   321A      6.649775   322A      6.703369  
     323A      6.772918   324A      6.860623   325A      6.881317  
     326A      6.915070   327A      6.917714   328A      7.058342  
     329A      7.089013   330A      7.214607   331A      7.237143  
     332A      7.249510   333A      7.359585   334A      7.396896  
     335A      7.424267   336A      7.478626   337A      7.513355  
     338A      7.534356   339A      7.570539   340A      7.616002  
     341A      7.674365   342A      7.679214   343A      7.713204  
     344A      7.773636   345A      7.913962   346A      7.944763  
     347A      8.028244   348A      8.058670   349A      8.081144  
     350A      8.158734   351A      8.208754   352A      8.275755  
     353A      8.454133   354A      8.474713   355A      8.772040  
     356A      8.818846   357A      8.915107   358A      8.958719  
     359A      9.047556   360A      9.520288   361A      9.557638  
     362A      9.617056   363A      9.716816   364A      9.904180  
     365A      9.958576   366A     11.619275   367A     11.784917  
     368A     15.048606   369A     15.106981   370A     15.449141  
     371A     35.593699   372A     35.649843   373A     35.883583  
     374A     44.022199   375A     67.491143   376A     67.717967  
     377A     94.799909   378A     94.904975   379A     95.334965  
     380A    119.022275  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358341227548

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6419359998994878
    Two-Electron Energy =                 227.8983525876240037
    Total Energy =                       -296.7435834122754841



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:    33.1044      Y:   -29.4682      Z:  -127.5565

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6473      Z:   132.6583

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1791      Z:     5.1018     Total:     5.4011

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9969      Z:    12.9674     Total:    13.7283


*** tstop() called on g1 at Wed Mar 13 12:51:39 2019
Module time:
	user time   =      87.35 seconds =       1.46 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =    2658.56 seconds =      44.31 minutes
	system time =      26.55 seconds =       0.44 minutes
	total time  =        884 seconds =      14.73 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:51:39 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435834122754841 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2136743943772447 [Eh]
	 Opposite-Spin Energy      =      -0.3864448286974176 [Eh]
	 Correlation Energy        =      -0.6001192230746623 [Eh]
	 Total Energy              =    -297.3437026353501551 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0712247981257482 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4637337944369011 [Eh]
	 SCS Correlation Energy    =      -0.5349585925626493 [Eh]
	 SCS Total Energy          =    -297.2785420048381297 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:51:43 2019
Module time:
	user time   =      10.10 seconds =       0.17 minutes
	system time =       0.27 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2668.66 seconds =      44.48 minutes
	system time =      26.82 seconds =       0.45 minutes
	total time  =        888 seconds =      14.80 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34370263535016)

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


*** tstart() called on g1
*** at Wed Mar 13 12:51:43 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.700000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10012  B =      0.01537  C =      0.01443 [cm^-1]
  Rotational constants: A =   3001.51575  B =    460.71255  C =    432.51325 [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        136     136       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 2.5957910849E-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:  -241.08992023900302   -2.41090e+02   6.47096e-02 
   @DF-RHF iter   1:  -243.23020069788140   -2.14028e+00   8.12985e-03 
   @DF-RHF iter   2:  -243.36166849888963   -1.31468e-01   3.34352e-03 DIIS
   @DF-RHF iter   3:  -243.38569347519370   -2.40250e-02   7.95672e-04 DIIS
   @DF-RHF iter   4:  -243.38797015865677   -2.27668e-03   1.99310e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38814677447499   -1.76616e-04   6.40799e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38814677629287   -1.81788e-09   3.45438e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794406     2A    -15.792659     3A    -15.792326  
       4A    -11.601461     5A    -11.447651     6A     -1.525760  
       7A     -1.390069     8A     -1.376063     9A     -1.136190  
      10A     -1.038130    11A     -0.980251    12A     -0.940911  
      13A     -0.865461    14A     -0.861926    15A     -0.828168  
      16A     -0.801413    17A     -0.746909    18A     -0.727890  
      19A     -0.624116    20A     -0.594492  

    Virtual:                                                              

      21A     -0.018443    22A      0.004546    23A      0.019880  
      24A      0.023053    25A      0.048264    26A      0.056471  
      27A      0.082466    28A      0.112373    29A      0.118008  
      30A      0.125245    31A      0.137644    32A      0.165217  
      33A      0.173279    34A      0.218960    35A      0.278081  
      36A      0.321572    37A      0.327108    38A      0.377500  
      39A      0.491008    40A      0.516996    41A      0.525537  
      42A      0.561031    43A      0.564198    44A      0.574036  
      45A      0.628881    46A      0.693980    47A      0.712195  
      48A      0.721586    49A      0.724919    50A      0.741896  
      51A      0.777260    52A      0.782383    53A      0.802195  
      54A      0.813072    55A      0.844499    56A      0.860380  
      57A      0.886254    58A      0.895567    59A      0.917375  
      60A      0.936287    61A      0.957486    62A      0.967349  
      63A      0.978170    64A      1.044298    65A      1.067586  
      66A      1.093585    67A      1.133652    68A      1.156867  
      69A      1.192229    70A      1.219829    71A      1.265322  
      72A      1.296599    73A      1.300445    74A      1.310693  
      75A      1.374275    76A      1.392970    77A      1.426830  
      78A      1.477718    79A      1.492718    80A      1.539680  
      81A      1.635621    82A      1.702902    83A      1.749942  
      84A      1.788795    85A      1.863769    86A      1.895347  
      87A      1.916240    88A      1.933720    89A      1.946405  
      90A      1.963797    91A      1.986127    92A      2.007800  
      93A      2.028432    94A      2.096695    95A      2.100370  
      96A      2.118283    97A      2.178341    98A      2.272676  
      99A      2.339232   100A      2.422409   101A      2.432859  
     102A      2.442112   103A      2.506888   104A      2.563775  
     105A      2.612017   106A      2.631004   107A      2.653363  
     108A      2.687220   109A      2.780466   110A      2.806998  
     111A      2.935121   112A      2.972832   113A      3.071831  
     114A      3.122278   115A      3.153053   116A      3.170982  
     117A      3.196672   118A      3.258807   119A      3.342231  
     120A      3.386700   121A      3.422420   122A      3.812778  
     123A      3.880404   124A      7.718808   125A      7.731940  
     126A      7.792288   127A      9.235426   128A     10.139453  
     129A     10.145874   130A     10.187754   131A     10.249064  
     132A     10.316034   133A     54.016393   134A     54.074928  
     135A     54.346453   136A    128.563752  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38814677629287

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9298552063759189
    Two-Electron Energy =                 266.0986765457556658
    Total Energy =                       -243.3881467762928992


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.700000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10012  B =      0.01537  C =      0.01443 [cm^-1]
  Rotational constants: A =   3001.51575  B =    460.71255  C =    432.51325 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2617162455E-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:  -243.52223657350686   -2.43522e+02   1.00234e-02 
   @DF-RHF iter   1:  -243.66286001696102   -1.40623e-01   3.16070e-04 
   @DF-RHF iter   2:  -243.66375784982210   -8.97833e-04   5.58433e-05 DIIS
   @DF-RHF iter   3:  -243.66381840797413   -6.05582e-05   2.07862e-05 DIIS
   @DF-RHF iter   4:  -243.66382768260809   -9.27463e-06   5.10480e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66382861260561   -9.29998e-07   1.08675e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66382861260587   -2.55795e-13   4.77897e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789402     2A    -15.789290     3A    -15.787210  
       4A    -11.595713     5A    -11.440083     6A     -1.535156  
       7A     -1.400394     8A     -1.387131     9A     -1.142920  
      10A     -1.041958    11A     -0.976916    12A     -0.938324  
      13A     -0.861649    14A     -0.858962    15A     -0.826202  
      16A     -0.797516    17A     -0.745524    18A     -0.727147  
      19A     -0.622271    20A     -0.592820  

    Virtual:                                                              

      21A     -0.082224    22A     -0.064654    23A     -0.057341  
      24A     -0.050861    25A     -0.026613    26A     -0.022304  
      27A     -0.018200    28A     -0.014536    29A     -0.008790  
      30A      0.000071    31A      0.011229    32A      0.035604  
      33A      0.045247    34A      0.049814    35A      0.053812  
      36A      0.060628    37A      0.070171    38A      0.075070  
      39A      0.079240    40A      0.086557    41A      0.093979  
      42A      0.105253    43A      0.114018    44A      0.126662  
      45A      0.136335    46A      0.137760    47A      0.145313  
      48A      0.151397    49A      0.159074    50A      0.167070  
      51A      0.171599    52A      0.175906    53A      0.184092  
      54A      0.192238    55A      0.195833    56A      0.201064  
      57A      0.209234    58A      0.223339    59A      0.225499  
      60A      0.230760    61A      0.234224    62A      0.243217  
      63A      0.256247    64A      0.264050    65A      0.264844  
      66A      0.279470    67A      0.281142    68A      0.293839  
      69A      0.298836    70A      0.301621    71A      0.308920  
      72A      0.318561    73A      0.323667    74A      0.328505  
      75A      0.338158    76A      0.348851    77A      0.357083  
      78A      0.360952    79A      0.369512    80A      0.376156  
      81A      0.391872    82A      0.407033    83A      0.410399  
      84A      0.414243    85A      0.421983    86A      0.433843  
      87A      0.435944    88A      0.441809    89A      0.454893  
      90A      0.459565    91A      0.469071    92A      0.473604  
      93A      0.481551    94A      0.508071    95A      0.515699  
      96A      0.527180    97A      0.537731    98A      0.552329  
      99A      0.560839   100A      0.563233   101A      0.573476  
     102A      0.613887   103A      0.623379   104A      0.626047  
     105A      0.647693   106A      0.660833   107A      0.669252  
     108A      0.673549   109A      0.681136   110A      0.700730  
     111A      0.705685   112A      0.715180   113A      0.718945  
     114A      0.732249   115A      0.740125   116A      0.748405  
     117A      0.757354   118A      0.778779   119A      0.790777  
     120A      0.795838   121A      0.811432   122A      0.825018  
     123A      0.840386   124A      0.858051   125A      0.871140  
     126A      0.886589   127A      0.905454   128A      0.916906  
     129A      0.924774   130A      0.951556   131A      0.966594  
     132A      0.982401   133A      0.983936   134A      1.009909  
     135A      1.012613   136A      1.023571   137A      1.045614  
     138A      1.072945   139A      1.074068   140A      1.102992  
     141A      1.120317   142A      1.132373   143A      1.142842  
     144A      1.159952   145A      1.182839   146A      1.193847  
     147A      1.209763   148A      1.224851   149A      1.231931  
     150A      1.242016   151A      1.288976   152A      1.299186  
     153A      1.324882   154A      1.338618   155A      1.340816  
     156A      1.347157   157A      1.373993   158A      1.394783  
     159A      1.416693   160A      1.442599   161A      1.449997  
     162A      1.478100   163A      1.493967   164A      1.512282  
     165A      1.530058   166A      1.558810   167A      1.581316  
     168A      1.602276   169A      1.626245   170A      1.636384  
     171A      1.658861   172A      1.667872   173A      1.724395  
     174A      1.732340   175A      1.747512   176A      1.831084  
     177A      1.873051   178A      1.880770   179A      1.886704  
     180A      1.900518   181A      1.908640   182A      1.932370  
     183A      1.942640   184A      1.953326   185A      1.959896  
     186A      1.977792   187A      1.998707   188A      2.006634  
     189A      2.028986   190A      2.046176   191A      2.054719  
     192A      2.102662   193A      2.122910   194A      2.156652  
     195A      2.191096   196A      2.229081   197A      2.240679  
     198A      2.245498   199A      2.294547   200A      2.301060  
     201A      2.335363   202A      2.378465   203A      2.382586  
     204A      2.410108   205A      2.428622   206A      2.452983  
     207A      2.489435   208A      2.555891   209A      2.671328  
     210A      2.690371   211A      2.719366   212A      2.750315  
     213A      2.803871   214A      2.821587   215A      2.844184  
     216A      2.891866   217A      2.912602   218A      2.949153  
     219A      2.983721   220A      2.996562   221A      3.016046  
     222A      3.032214   223A      3.052148   224A      3.054424  
     225A      3.080870   226A      3.109440   227A      3.163977  
     228A      3.182777   229A      3.202329   230A      3.231209  
     231A      3.243890   232A      3.260501   233A      3.271221  
     234A      3.299358   235A      3.302444   236A      3.302890  
     237A      3.323162   238A      3.343610   239A      3.349516  
     240A      3.365263   241A      3.377773   242A      3.422593  
     243A      3.436195   244A      3.447514   245A      3.497066  
     246A      3.528481   247A      3.549532   248A      3.559828  
     249A      3.570088   250A      3.602371   251A      3.613736  
     252A      3.645953   253A      3.659573   254A      3.675436  
     255A      3.683314   256A      3.707618   257A      3.752288  
     258A      3.796050   259A      3.810643   260A      3.837834  
     261A      3.900530   262A      3.937672   263A      3.939722  
     264A      3.966603   265A      3.977711   266A      4.035926  
     267A      4.043587   268A      4.060191   269A      4.106431  
     270A      4.113404   271A      4.143559   272A      4.172608  
     273A      4.194018   274A      4.212140   275A      4.214842  
     276A      4.229399   277A      4.244739   278A      4.249850  
     279A      4.278657   280A      4.298544   281A      4.308251  
     282A      4.328847   283A      4.364846   284A      4.369210  
     285A      4.384524   286A      4.433340   287A      4.445433  
     288A      4.456661   289A      4.473280   290A      4.501413  
     291A      4.521367   292A      4.556998   293A      4.574673  
     294A      4.604850   295A      4.616850   296A      4.647506  
     297A      4.704983   298A      4.729048   299A      4.827674  
     300A      4.884697   301A      4.926253   302A      4.945930  
     303A      4.952704   304A      4.970062   305A      4.987313  
     306A      4.997945   307A      5.029926   308A      5.037941  
     309A      5.067612   310A      5.084175   311A      5.118960  
     312A      5.158067   313A      5.209969   314A      5.246117  
     315A      5.275430   316A      5.285779   317A      5.342444  
     318A      5.397109   319A      5.407476   320A      5.418500  
     321A      5.475007   322A      5.501780   323A      5.527270  
     324A      5.562026   325A      5.577272   326A      5.587294  
     327A      5.625092   328A      5.647972   329A      5.682277  
     330A      5.749843   331A      5.790430   332A      5.814950  
     333A      5.832122   334A      5.880781   335A      5.889177  
     336A      5.893000   337A      5.947096   338A      5.993983  
     339A      6.017904   340A      6.038696   341A      6.090013  
     342A      6.124555   343A      6.167148   344A      6.186211  
     345A      6.321653   346A      6.445432   347A      6.604525  
     348A      6.742318   349A      6.816540   350A      6.981051  
     351A      7.054002   352A      7.131933   353A      7.165498  
     354A      7.321562   355A     10.072082   356A     10.074122  
     357A     10.077048   358A     10.106920   359A     10.110786  
     360A     10.123793   361A     10.176861   362A     10.230793  
     363A     10.276196   364A     10.543617   365A     12.585583  
     366A     12.593040   367A     12.667327   368A     12.715069  
     369A     12.731114   370A     17.165715   371A     24.420379  
     372A     24.770732   373A     34.030595   374A     34.100177  
     375A     34.523982   376A     84.102366   377A     84.168423  
     378A     84.438056   379A     88.404441   380A    289.111423  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66382861260587

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.5005430636036863
    Two-Electron Energy =                 266.3936825666704635
    Total Energy =                       -243.6638286126058688



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:     0.5625      Z:    -0.0025

  Dipole Moment: [e a0]
     X:     0.0102      Y:     0.5625      Z:    -0.0025     Total:     0.5626

  Dipole Moment: [D]
     X:     0.0258      Y:     1.4297      Z:    -0.0064     Total:     1.4299


*** tstop() called on g1 at Wed Mar 13 12:52:14 2019
Module time:
	user time   =      98.41 seconds =       1.64 minutes
	system time =       0.77 seconds =       0.01 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =    2767.07 seconds =      46.12 minutes
	system time =      27.59 seconds =       0.46 minutes
	total time  =        919 seconds =      15.32 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:52:14 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6638286126058688 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2394494335720925 [Eh]
	 Opposite-Spin Energy      =      -0.8073298580970631 [Eh]
	 Correlation Energy        =      -1.0467792916691556 [Eh]
	 Total Energy              =    -244.7106079042750366 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0798164778573641 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9687958297164757 [Eh]
	 SCS Correlation Energy    =      -1.0486123075738398 [Eh]
	 SCS Total Energy          =    -244.7124409201797164 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:52:18 2019
Module time:
	user time   =      11.07 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    2778.15 seconds =      46.30 minutes
	system time =      27.94 seconds =       0.47 minutes
	total time  =        923 seconds =      15.38 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71060790427504)

   ==> 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 12:52:18 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.700000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10012  B =      0.01537  C =      0.01443 [cm^-1]
  Rotational constants: A =   3001.51575  B =    460.71255  C =    432.51325 [MHz]
  Nuclear repulsion =  361.030832212127962

  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        136     136       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 2.5957910849E-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:  -288.45164192368958   -2.88452e+02   2.14386e-01 
   @DF-RHF iter   1:  -435.46373563162052   -1.47012e+02   1.94923e-01 
   @DF-RHF iter   2:  -446.39787978464517   -1.09341e+01   1.65754e-01 DIIS
   @DF-RHF iter   3:  -512.43412059853256   -6.60362e+01   8.41561e-02 DIIS
   @DF-RHF iter   4:  -471.95605679427837    4.04781e+01   9.62700e-02 DIIS
   @DF-RHF iter   5:  -537.08912352991092   -6.51331e+01   2.37467e-02 DIIS
   @DF-RHF iter   6:  -539.57852797205510   -2.48940e+00   1.39969e-02 DIIS
   @DF-RHF iter   7:  -540.09269306945805   -5.14165e-01   5.50702e-03 DIIS
   @DF-RHF iter   8:  -540.16766231317888   -7.49692e-02   2.47636e-03 SOSCF, nmicro = 11
   @DF-RHF iter   9:  -540.19090619860083   -2.32439e-02   1.02283e-04 SOSCF, nmicro = 11
   @DF-RHF iter  10:  -540.19098692305715   -8.07245e-05   9.89123e-07 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.19098692697992   -3.92276e-09   8.29201e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.644557     2A    -15.644015     3A    -15.624691  
       4A    -11.445144     5A    -11.287481     6A     -7.571613  
       7A     -5.420295     8A     -5.420062     9A     -5.420022  
      10A     -2.114385    11A     -2.114332    12A     -2.114104  
      13A     -2.113950    14A     -2.113873    15A     -1.370360  
      16A     -1.233636    17A     -1.226747    18A     -0.979884  
      19A     -0.886512    20A     -0.827515    21A     -0.791842  
      22A     -0.750742    23A     -0.715771    24A     -0.712730  
      25A     -0.655552    26A     -0.643412    27A     -0.593465  
      28A     -0.572060    29A     -0.478046    30A     -0.442553  
      31A     -0.248210    32A     -0.245204    33A     -0.227035  

    Virtual:                                                              

      34A      0.119974    35A      0.157477    36A      0.163259  
      37A      0.168063    38A      0.190262    39A      0.212892  
      40A      0.248630    41A      0.261389    42A      0.289365  
      43A      0.337689    44A      0.389985    45A      0.459259  
      46A      0.468699    47A      0.516480    48A      0.559196  
      49A      0.626467    50A      0.631941    51A      0.636544  
      52A      0.660260    53A      0.673371    54A      0.680416  
      55A      0.689837    56A      0.702847    57A      0.722156  
      58A      0.743543    59A      0.754639    60A      0.767201  
      61A      0.781671    62A      0.830140    63A      0.852631  
      64A      0.874411    65A      0.894894    66A      0.906228  
      67A      0.926362    68A      0.937110    69A      0.962169  
      70A      0.994057    71A      1.004018    72A      1.019935  
      73A      1.041756    74A      1.048479    75A      1.098197  
      76A      1.195543    77A      1.228322    78A      1.277039  
      79A      1.361292    80A      1.397263    81A      1.436084  
      82A      1.442350    83A      1.449697    84A      1.459766  
      85A      1.535734    86A      1.559024    87A      1.615398  
      88A      1.629757    89A      1.685513    90A      1.786506  
      91A      1.851420    92A      1.892541    93A      1.931522  
      94A      2.010080    95A      2.049156    96A      2.066176  
      97A      2.080520    98A      2.093558    99A      2.111679  
     100A      2.137507   101A      2.157775   102A      2.178204  
     103A      2.247087   104A      2.253380   105A      2.271251  
     106A      2.330731   107A      2.422943   108A      2.494786  
     109A      2.565289   110A      2.581971   111A      2.596429  
     112A      2.659868   113A      2.718326   114A      2.765235  
     115A      2.782370   116A      2.803215   117A      2.835712  
     118A      2.937580   119A      2.963162   120A      3.090205  
     121A      3.127383   122A      3.226839   123A      3.281434  
     124A      3.310175   125A      3.323696   126A      3.347733  
     127A      3.410335   128A      3.489515   129A      3.532595  
     130A      3.578511   131A      3.966839   132A      4.031535  
     133A     19.354472   134A     19.387629   135A     19.541461  
     136A     56.676972  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.19098692697992

   => Energetics <=

    Nuclear Repulsion Energy =            361.0308322121279616
    One-Electron Energy =               -1567.1440324585773851
    Two-Electron Energy =                 665.9222133194695061
    Total Energy =                       -540.1909869269799174


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.700000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.10012  B =      0.01537  C =      0.01443 [cm^-1]
  Rotational constants: A =   3001.51575  B =    460.71255  C =    432.51325 [MHz]
  Nuclear repulsion =  361.030832212127962

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2617162455E-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:  -540.32976510718481   -5.40330e+02   1.00666e-02 
   @DF-RHF iter   1:  -540.48019733871490   -1.50432e-01   3.32990e-04 
   @DF-RHF iter   2:  -540.48179729810511   -1.59996e-03   6.96333e-05 DIIS
   @DF-RHF iter   3:  -540.48193941574846   -1.42118e-04   3.18449e-05 DIIS
   @DF-RHF iter   4:  -540.48196343710185   -2.40214e-05   9.71404e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.48196769423475   -4.25713e-06   7.60408e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.48196769423544   -6.82121e-13   7.66095e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.641940     2A    -15.641403     3A    -15.625890  
       4A    -11.441980     5A    -11.282513     6A     -7.590164  
       7A     -5.438747     8A     -5.438417     9A     -5.438223  
      10A     -2.133116    11A     -2.133039    12A     -2.132655  
      13A     -2.132430    14A     -2.132323    15A     -1.382853  
      16A     -1.246920    17A     -1.240224    18A     -0.989229  
      19A     -0.892481    20A     -0.826823    21A     -0.791532  
      22A     -0.764397    23A     -0.714454    24A     -0.711560  
      25A     -0.659038    26A     -0.642579    27A     -0.594827  
      28A     -0.573720    29A     -0.477997    30A     -0.444278  
      31A     -0.263063    32A     -0.260132    33A     -0.241718  

    Virtual:                                                              

      34A      0.036763    35A      0.060366    36A      0.063206  
      37A      0.086582    38A      0.089543    39A      0.094088  
      40A      0.096454    41A      0.104758    42A      0.110065  
      43A      0.136424    44A      0.153902    45A      0.160267  
      46A      0.165408    47A      0.181856    48A      0.187205  
      49A      0.191429    50A      0.202214    51A      0.211901  
      52A      0.221866    53A      0.241041    54A      0.247284  
      55A      0.249365    56A      0.260753    57A      0.269070  
      58A      0.278964    59A      0.280875    60A      0.284845  
      61A      0.289777    62A      0.296774    63A      0.301919  
      64A      0.307894    65A      0.315857    66A      0.317874  
      67A      0.323083    68A      0.329904    69A      0.336201  
      70A      0.348531    71A      0.354469    72A      0.365251  
      73A      0.373953    74A      0.382844    75A      0.388470  
      76A      0.399549    77A      0.402068    78A      0.415988  
      79A      0.423929    80A      0.429268    81A      0.433479  
      82A      0.440195    83A      0.444300    84A      0.452436  
      85A      0.461055    86A      0.464517    87A      0.481633  
      88A      0.489693    89A      0.498593    90A      0.501074  
      91A      0.509693    92A      0.518704    93A      0.526165  
      94A      0.539004    95A      0.541836    96A      0.548878  
      97A      0.554807    98A      0.561560    99A      0.565958  
     100A      0.567666   101A      0.581749   102A      0.588227  
     103A      0.598528   104A      0.604283   105A      0.608578  
     106A      0.628956   107A      0.643416   108A      0.656507  
     109A      0.671874   110A      0.682039   111A      0.684457  
     112A      0.692845   113A      0.714468   114A      0.732828  
     115A      0.747777   116A      0.753475   117A      0.761349  
     118A      0.777167   119A      0.779686   120A      0.790628  
     121A      0.817871   122A      0.825189   123A      0.850994  
     124A      0.851898   125A      0.871196   126A      0.889389  
     127A      0.901536   128A      0.919177   129A      0.925785  
     130A      0.940930   131A      0.947449   132A      0.957722  
     133A      0.974999   134A      0.987662   135A      1.001460  
     136A      1.021155   137A      1.037051   138A      1.049084  
     139A      1.065389   140A      1.068727   141A      1.093196  
     142A      1.102265   143A      1.111574   144A      1.134008  
     145A      1.135764   146A      1.151565   147A      1.163455  
     148A      1.182985   149A      1.200755   150A      1.233941  
     151A      1.238026   152A      1.255722   153A      1.269450  
     154A      1.285101   155A      1.292462   156A      1.298012  
     157A      1.310019   158A      1.320182   159A      1.327704  
     160A      1.341312   161A      1.359899   162A      1.366152  
     163A      1.397021   164A      1.399717   165A      1.421946  
     166A      1.437343   167A      1.459320   168A      1.476216  
     169A      1.488351   170A      1.515497   171A      1.524629  
     172A      1.534676   173A      1.541642   174A      1.553650  
     175A      1.575317   176A      1.596362   177A      1.608174  
     178A      1.624293   179A      1.638963   180A      1.651835  
     181A      1.678018   182A      1.692807   183A      1.725782  
     184A      1.741977   185A      1.762024   186A      1.787297  
     187A      1.795057   188A      1.797473   189A      1.822027  
     190A      1.847307   191A      1.866479   192A      1.889174  
     193A      1.893209   194A      1.956838   195A      1.968738  
     196A      1.980597   197A      2.009022   198A      2.046515  
     199A      2.067923   200A      2.073102   201A      2.085349  
     202A      2.111627   203A      2.134624   204A      2.152283  
     205A      2.156758   206A      2.180973   207A      2.210045  
     208A      2.245247   209A      2.246942   210A      2.262945  
     211A      2.416996   212A      2.436816   213A      2.518282  
     214A      2.550934   215A      2.574794   216A      2.594137  
     217A      2.695503   218A      2.812732   219A      2.825915  
     220A      2.834449   221A      2.888905   222A      2.933142  
     223A      2.961892   224A      2.982533   225A      3.035819  
     226A      3.058337   227A      3.089360   228A      3.129177  
     229A      3.142505   230A      3.162823   231A      3.176051  
     232A      3.190376   233A      3.196646   234A      3.227982  
     235A      3.245951   236A      3.305621   237A      3.329009  
     238A      3.343495   239A      3.369733   240A      3.387778  
     241A      3.398215   242A      3.416891   243A      3.435858  
     244A      3.439528   245A      3.444241   246A      3.462441  
     247A      3.477469   248A      3.489425   249A      3.504643  
     250A      3.515452   251A      3.552606   252A      3.567117  
     253A      3.587386   254A      3.598013   255A      3.644900  
     256A      3.652498   257A      3.655711   258A      3.671132  
     259A      3.691864   260A      3.696779   261A      3.709670  
     262A      3.733663   263A      3.741526   264A      3.758914  
     265A      3.778492   266A      3.787569   267A      3.809433  
     268A      3.822437   269A      3.833900   270A      3.863419  
     271A      3.894296   272A      3.907087   273A      3.921726  
     274A      3.969600   275A      3.976678   276A      3.991131  
     277A      4.060782   278A      4.088303   279A      4.092986  
     280A      4.117814   281A      4.129239   282A      4.189641  
     283A      4.191845   284A      4.214453   285A      4.257579  
     286A      4.263705   287A      4.295391   288A      4.325182  
     289A      4.342134   290A      4.357533   291A      4.363940  
     292A      4.377097   293A      4.394872   294A      4.405774  
     295A      4.423301   296A      4.455780   297A      4.458227  
     298A      4.500910   299A      4.512980   300A      4.526063  
     301A      4.583069   302A      4.592761   303A      4.612505  
     304A      4.624665   305A      4.655204   306A      4.664332  
     307A      4.694256   308A      4.721968   309A      4.751268  
     310A      4.767098   311A      4.795070   312A      4.849722  
     313A      4.876875   314A      4.975595   315A      5.015966  
     316A      5.074306   317A      5.090395   318A      5.096369  
     319A      5.117372   320A      5.134441   321A      5.147986  
     322A      5.171336   323A      5.185257   324A      5.192290  
     325A      5.223137   326A      5.244810   327A      5.267460  
     328A      5.314224   329A      5.367990   330A      5.394092  
     331A      5.427753   332A      5.439587   333A      5.493718  
     334A      5.547687   335A      5.562759   336A      5.570325  
     337A      5.629375   338A      5.652570   339A      5.682312  
     340A      5.713202   341A      5.728381   342A      5.742684  
     343A      5.780465   344A      5.802633   345A      5.834846  
     346A      5.896383   347A      5.940762   348A      5.961751  
     349A      5.983682   350A      6.031540   351A      6.041825  
     352A      6.045768   353A      6.093463   354A      6.147426  
     355A      6.167734   356A      6.188113   357A      6.241235  
     358A      6.276287   359A      6.313856   360A      6.343438  
     361A      6.471434   362A      6.599798   363A      6.754079  
     364A      6.891057   365A      6.963497   366A      7.128318  
     367A      7.199914   368A      7.282531   369A      7.311288  
     370A      7.471438   371A     24.573875   372A     24.927150  
     373A     34.177229   374A     34.256329   375A     34.675963  
     376A     35.468629   377A     35.524809   378A     35.758711  
     379A     43.896930   380A    118.897922  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.48196769423544

   => Energetics <=

    Nuclear Repulsion Energy =            361.0308322121279616
    One-Electron Energy =               -1567.1842703412030460
    Two-Electron Energy =                 665.6714704348396481
    Total Energy =                       -540.4819676942354363



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:    33.1044      Y:   -29.4682      Z:  -127.5565

  Electronic Dipole Moment: [e a0]
     X:   -34.2230      Y:    30.9867      Z:   131.8267

  Dipole Moment: [e a0]
     X:    -1.1187      Y:     1.5185      Z:     4.2701     Total:     4.6681

  Dipole Moment: [D]
     X:    -2.8434      Y:     3.8597      Z:    10.8536     Total:    11.8652


*** tstop() called on g1 at Wed Mar 13 12:52:52 2019
Module time:
	user time   =     110.60 seconds =       1.84 minutes
	system time =       1.03 seconds =       0.02 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    2888.76 seconds =      48.15 minutes
	system time =      28.97 seconds =       0.48 minutes
	total time  =        957 seconds =      15.95 minutes

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


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.4819676942354363 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4668586146576278 [Eh]
	 Opposite-Spin Energy      =      -1.2083200961770282 [Eh]
	 Correlation Energy        =      -1.6751787108346561 [Eh]
	 Total Energy              =    -542.1571464050700797 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1556195382192093 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4499841154124338 [Eh]
	 SCS Correlation Energy    =      -1.6056036536316429 [Eh]
	 SCS Total Energy          =    -542.0875713478670832 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:52:57 2019
Module time:
	user time   =      14.05 seconds =       0.23 minutes
	system time =       0.47 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    2902.81 seconds =      48.38 minutes
	system time =      29.44 seconds =       0.49 minutes
	total time  =        962 seconds =      16.03 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.15714640507008)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.054310539625        0.000000000000        0.000000000000
        2     -542.157146405070      -64.530482507353      -64.530482507353

   => 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   -64.530483
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 12:52:58 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.800000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09971  B =      0.01445  C =      0.01362 [cm^-1]
  Rotational constants: A =   2989.33230  B =    433.31966  C =    408.21092 [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        136     136       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 2.6267762262E-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:   -30.97061996938676   -3.09706e+01   2.09833e-01 
   @DF-RHF iter   1:  -177.49355881941057   -1.46523e+02   2.13975e-01 
   @DF-RHF iter   2:  -289.99005448051793   -1.12496e+02   1.21061e-01 DIIS
   @DF-RHF iter   3:  -295.21049595280221   -5.22044e+00   2.53938e-02 DIIS
   @DF-RHF iter   4:  -296.67414181237410   -1.46365e+00   6.21814e-03 DIIS
   @DF-RHF iter   5:  -296.72570475834965   -5.15629e-02   1.09528e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72874983262705   -3.04507e-03   2.16891e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72875458340354   -4.75078e-06   5.80655e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72875458344083   -3.72893e-11   4.63858e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.442851     2A     -5.291433     3A     -5.291117  
       4A     -5.291062     5A     -1.984962     6A     -1.984871  
       7A     -1.984816     8A     -1.984503     9A     -1.984499  
      10A     -0.588311    11A     -0.109300    12A     -0.109055  
      13A     -0.108374  

    Virtual:                                                              

      14A      0.232732    15A      0.266314    16A      0.293216  
      17A      0.349025    18A      0.360111    19A      0.399670  
      20A      0.422444    21A      0.457684    22A      0.468422  
      23A      0.533637    24A      0.551387    25A      0.617017  
      26A      0.643387    27A      0.658034    28A      0.671336  
      29A      0.717527    30A      0.738011    31A      0.740381  
      32A      0.771410    33A      0.794461    34A      0.815374  
      35A      0.844863    36A      0.847698    37A      0.870086  
      38A      0.888094    39A      0.895567    40A      0.920079  
      41A      0.924127    42A      0.941414    43A      1.020903  
      44A      1.050074    45A      1.064374    46A      1.125756  
      47A      1.137284    48A      1.225978    49A      1.254059  
      50A      1.280854    51A      1.403537    52A      1.471542  
      53A      1.722424    54A      1.740197    55A      1.811151  
      56A      1.815822    57A      1.886847    58A      1.907932  
      59A      1.957990    60A      2.028702    61A      2.100972  
      62A      2.139853    63A      2.168960    64A      2.181726  
      65A      2.209880    66A      2.264083    67A      2.326922  
      68A      2.339070    69A      2.356531    70A      2.366565  
      71A      2.385152    72A      2.413030    73A      2.418910  
      74A      2.470668    75A      2.479089    76A      2.498031  
      77A      2.543435    78A      2.591943    79A      2.647918  
      80A      2.739038    81A      2.779175    82A      2.804076  
      83A      2.864382    84A      2.928799    85A      3.005159  
      86A      3.011542    87A      3.040818    88A      3.090407  
      89A      3.125563    90A      3.193189    91A      3.278787  
      92A      3.323540    93A      3.350854    94A      3.395662  
      95A      3.406954    96A      3.511672    97A      3.587250  
      98A      3.618100    99A      3.660423   100A      3.743959  
     101A      4.045864   102A      4.053780   103A      4.072118  
     104A      4.150057   105A      4.204168   106A      4.213226  
     107A      4.253471   108A      4.392583   109A      4.400991  
     110A      4.435476   111A      4.498046   112A      4.504865  
     113A      4.555851   114A      4.615247   115A      4.763917  
     116A      4.902184   117A      5.024690   118A      5.143922  
     119A      5.188279   120A      5.338481   121A      5.367862  
     122A      5.552569   123A      5.983887   124A      6.310944  
     125A      6.330545   126A      6.433058   127A      6.482537  
     128A     19.472217   129A     19.504564   130A     19.604217  
     131A     19.649872   132A     19.858598   133A     26.837188  
     134A     26.980687   135A     27.049363   136A     56.788899  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72875458344083

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.1471993911106892
    Two-Electron Energy =                 228.4184448076698573
    Total Energy =                       -296.7287545834408320


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.800000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09971  B =      0.01445  C =      0.01362 [cm^-1]
  Rotational constants: A =   2989.33230  B =    433.31966  C =    408.21092 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2734821219E-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:  -296.73324463453611   -2.96733e+02   7.79898e-04 
   @DF-RHF iter   1:  -296.74255232103417   -9.30769e-03   1.07744e-04 
   @DF-RHF iter   2:  -296.74344751563149   -8.95195e-04   3.52607e-05 DIIS
   @DF-RHF iter   3:  -296.74357515172653   -1.27636e-04   1.10958e-05 DIIS
   @DF-RHF iter   4:  -296.74358067910464   -5.52738e-06   3.54479e-06 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74358156870733   -8.89603e-07   3.41372e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74358156870835   -1.02318e-12   3.16890e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464638     2A     -5.312822     3A     -5.312821  
       4A     -5.312820     5A     -2.006719     6A     -2.006718  
       7A     -2.006717     8A     -2.006714     9A     -2.006714  
      10A     -0.607683    11A     -0.126071    12A     -0.126058  
      13A     -0.126035  

    Virtual:                                                              

      14A      0.152798    15A      0.168093    16A      0.172949  
      17A      0.176976    18A      0.190631    19A      0.205632  
      20A      0.215739    21A      0.240639    22A      0.241860  
      23A      0.277545    24A      0.287260    25A      0.296082  
      26A      0.306158    27A      0.312197    28A      0.321159  
      29A      0.332683    30A      0.341610    31A      0.345003  
      32A      0.366872    33A      0.373217    34A      0.381683  
      35A      0.386435    36A      0.390745    37A      0.403027  
      38A      0.408084    39A      0.411129    40A      0.414947  
      41A      0.418158    42A      0.429339    43A      0.440127  
      44A      0.443673    45A      0.445802    46A      0.459815  
      47A      0.461252    48A      0.487183    49A      0.488595  
      50A      0.496451    51A      0.507621    52A      0.510620  
      53A      0.518257    54A      0.536772    55A      0.540028  
      56A      0.550312    57A      0.560485    58A      0.570286  
      59A      0.580031    60A      0.590031    61A      0.595129  
      62A      0.603858    63A      0.610045    64A      0.612814  
      65A      0.623032    66A      0.631755    67A      0.637170  
      68A      0.640501    69A      0.663912    70A      0.677583  
      71A      0.680330    72A      0.686546    73A      0.705052  
      74A      0.722057    75A      0.725498    76A      0.730728  
      77A      0.739555    78A      0.746089    79A      0.764395  
      80A      0.765847    81A      0.770264    82A      0.781999  
      83A      0.799272    84A      0.819944    85A      0.822964  
      86A      0.823915    87A      0.828712    88A      0.839609  
      89A      0.856098    90A      0.859941    91A      0.865235  
      92A      0.883753    93A      0.895058    94A      0.909006  
      95A      0.917640    96A      0.922685    97A      0.928166  
      98A      0.940600    99A      0.959225   100A      0.969506  
     101A      0.996165   102A      1.007244   103A      1.015494  
     104A      1.030813   105A      1.033957   106A      1.053666  
     107A      1.071208   108A      1.080413   109A      1.093354  
     110A      1.125005   111A      1.137155   112A      1.175515  
     113A      1.201493   114A      1.229858   115A      1.272606  
     116A      1.303023   117A      1.360993   118A      1.385966  
     119A      1.389789   120A      1.405852   121A      1.416994  
     122A      1.418497   123A      1.420862   124A      1.441327  
     125A      1.452055   126A      1.455288   127A      1.473234  
     128A      1.485360   129A      1.507404   130A      1.529313  
     131A      1.533678   132A      1.544037   133A      1.553824  
     134A      1.563933   135A      1.573307   136A      1.582779  
     137A      1.595738   138A      1.610644   139A      1.622613  
     140A      1.651662   141A      1.663724   142A      1.669492  
     143A      1.676139   144A      1.698079   145A      1.705072  
     146A      1.709838   147A      1.722404   148A      1.732077  
     149A      1.737773   150A      1.754907   151A      1.769623  
     152A      1.774182   153A      1.784325   154A      1.804096  
     155A      1.814089   156A      1.837139   157A      1.841892  
     158A      1.872273   159A      1.886284   160A      1.898852  
     161A      1.912426   162A      1.918999   163A      1.943619  
     164A      1.952736   165A      1.955819   166A      1.978659  
     167A      1.998044   168A      2.016956   169A      2.031752  
     170A      2.074556   171A      2.086816   172A      2.097328  
     173A      2.110455   174A      2.126544   175A      2.134795  
     176A      2.173698   177A      2.189895   178A      2.209497  
     179A      2.229000   180A      2.244990   181A      2.278506  
     182A      2.287242   183A      2.302329   184A      2.327447  
     185A      2.364907   186A      2.405853   187A      2.447129  
     188A      2.467857   189A      2.543430   190A      2.559832  
     191A      2.573007   192A      2.593889   193A      2.630416  
     194A      2.652413   195A      2.678564   196A      2.763018  
     197A      2.793678   198A      2.845024   199A      2.874766  
     200A      2.958371   201A      3.008979   202A      3.076848  
     203A      3.203512   204A      3.238238   205A      3.269000  
     206A      3.380410   207A      3.396090   208A      3.593919  
     209A      3.657625   210A      3.766132   211A      3.771636  
     212A      3.786900   213A      3.802466   214A      3.816092  
     215A      3.829505   216A      3.834875   217A      3.874234  
     218A      3.898892   219A      3.923676   220A      3.953040  
     221A      3.975533   222A      3.987454   223A      4.006649  
     224A      4.012664   225A      4.060457   226A      4.085561  
     227A      4.099237   228A      4.126940   229A      4.142280  
     230A      4.188759   231A      4.205768   232A      4.218441  
     233A      4.251872   234A      4.280258   235A      4.300079  
     236A      4.357477   237A      4.379364   238A      4.388462  
     239A      4.409511   240A      4.428137   241A      4.476023  
     242A      4.492253   243A      4.524248   244A      4.544126  
     245A      4.561101   246A      4.575838   247A      4.608435  
     248A      4.647578   249A      4.668063   250A      4.710283  
     251A      4.718719   252A      4.744298   253A      4.762376  
     254A      4.767394   255A      4.787069   256A      4.804759  
     257A      4.822288   258A      4.844299   259A      4.850004  
     260A      4.855414   261A      4.865829   262A      4.895811  
     263A      4.909174   264A      4.926930   265A      4.937912  
     266A      4.949892   267A      4.961684   268A      4.982580  
     269A      4.991213   270A      5.005962   271A      5.011327  
     272A      5.017532   273A      5.027867   274A      5.042906  
     275A      5.052408   276A      5.068151   277A      5.073057  
     278A      5.101752   279A      5.114518   280A      5.143922  
     281A      5.161011   282A      5.172361   283A      5.199549  
     284A      5.215828   285A      5.245217   286A      5.267464  
     287A      5.288616   288A      5.328539   289A      5.356894  
     290A      5.384027   291A      5.419962   292A      5.453263  
     293A      5.476449   294A      5.500517   295A      5.541774  
     296A      5.558829   297A      5.587795   298A      5.636813  
     299A      5.648899   300A      5.676747   301A      5.714198  
     302A      5.783465   303A      5.885733   304A      5.937240  
     305A      5.958950   306A      6.009855   307A      6.030007  
     308A      6.100043   309A      6.140603   310A      6.199658  
     311A      6.305962   312A      6.328485   313A      6.337577  
     314A      6.436092   315A      6.464791   316A      6.486781  
     317A      6.542385   318A      6.569459   319A      6.584548  
     320A      6.625608   321A      6.646758   322A      6.698593  
     323A      6.759596   324A      6.856067   325A      6.875837  
     326A      6.909760   327A      6.912416   328A      7.050261  
     329A      7.084326   330A      7.206799   331A      7.232652  
     332A      7.244498   333A      7.352896   334A      7.393520  
     335A      7.420262   336A      7.474266   337A      7.509809  
     338A      7.528204   339A      7.566048   340A      7.612718  
     341A      7.669122   342A      7.674562   343A      7.709897  
     344A      7.768764   345A      7.908999   346A      7.941281  
     347A      8.023888   348A      8.054851   349A      8.076162  
     350A      8.154148   351A      8.204159   352A      8.270810  
     353A      8.448773   354A      8.470186   355A      8.768797  
     356A      8.815414   357A      8.911526   358A      8.954491  
     359A      9.041027   360A      9.517161   361A      9.553914  
     362A      9.612238   363A      9.709372   364A      9.899820  
     365A      9.951952   366A     11.612831   367A     11.780446  
     368A     15.045073   369A     15.101330   370A     15.444817  
     371A     35.581298   372A     35.631790   373A     35.863493  
     374A     43.991713   375A     67.485249   376A     67.708381  
     377A     94.795796   378A     94.897983   379A     95.329970  
     380A    119.014506  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358156870835

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6420997098330190
    Two-Electron Energy =                 227.8985181411246685
    Total Energy =                       -296.7435815687083505



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:    33.1044      Y:   -29.4682      Z:  -132.2808

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6473      Z:   137.5718

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1791      Z:     5.2909     Total:     5.5802

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9969      Z:    13.4483     Total:    14.1833


*** tstop() called on g1 at Wed Mar 13 12:53:27 2019
Module time:
	user time   =      87.16 seconds =       1.45 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =         29 seconds =       0.48 minutes
Total time:
	user time   =    2990.40 seconds =      49.84 minutes
	system time =      29.98 seconds =       0.50 minutes
	total time  =        992 seconds =      16.53 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:53:27 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435815687083505 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2134967622195656 [Eh]
	 Opposite-Spin Energy      =      -0.3858703824056167 [Eh]
	 Correlation Energy        =      -0.5993671446251823 [Eh]
	 Total Energy              =    -297.3429487133335556 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0711655874065218 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4630444588867401 [Eh]
	 SCS Correlation Energy    =      -0.5342100462932620 [Eh]
	 SCS Total Energy          =    -297.2777916150016040 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:53:30 2019
Module time:
	user time   =       9.92 seconds =       0.17 minutes
	system time =       0.28 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    3000.32 seconds =      50.01 minutes
	system time =      30.26 seconds =       0.50 minutes
	total time  =        995 seconds =      16.58 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34294871333356)

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


*** tstart() called on g1
*** at Wed Mar 13 12:53:30 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.800000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09971  B =      0.01445  C =      0.01362 [cm^-1]
  Rotational constants: A =   2989.33230  B =    433.31966  C =    408.21092 [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        136     136       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 2.6267762262E-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:  -241.09041891827192   -2.41090e+02   6.46230e-02 
   @DF-RHF iter   1:  -243.23014683510564   -2.13973e+00   8.12941e-03 
   @DF-RHF iter   2:  -243.36161770718118   -1.31471e-01   3.34276e-03 DIIS
   @DF-RHF iter   3:  -243.38563341858378   -2.40157e-02   7.95567e-04 DIIS
   @DF-RHF iter   4:  -243.38790972515901   -2.27631e-03   1.99235e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38808625492828   -1.76530e-04   6.40943e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38808625674503   -1.81674e-09   3.45511e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794379     2A    -15.792690     3A    -15.792321  
       4A    -11.601464     5A    -11.447657     6A     -1.525783  
       7A     -1.390107     8A     -1.376061     9A     -1.136222  
      10A     -1.038145    11A     -0.980267    12A     -0.940917  
      13A     -0.865481    14A     -0.861920    15A     -0.828175  
      16A     -0.801458    17A     -0.746922    18A     -0.727918  
      19A     -0.624113    20A     -0.594526  

    Virtual:                                                              

      21A     -0.018562    22A      0.004684    23A      0.019661  
      24A      0.022954    25A      0.047856    26A      0.056318  
      27A      0.082398    28A      0.112013    29A      0.117897  
      30A      0.124689    31A      0.137063    32A      0.163845  
      33A      0.171211    34A      0.217287    35A      0.275453  
      36A      0.320932    37A      0.326760    38A      0.376659  
      39A      0.491310    40A      0.516877    41A      0.524976  
      42A      0.557816    43A      0.564342    44A      0.573596  
      45A      0.621300    46A      0.694628    47A      0.710821  
      48A      0.721856    49A      0.724362    50A      0.742239  
      51A      0.777842    52A      0.782845    53A      0.805132  
      54A      0.813465    55A      0.845609    56A      0.861652  
      57A      0.885496    58A      0.895488    59A      0.916463  
      60A      0.938478    61A      0.954034    62A      0.964875  
      63A      0.977446    64A      1.043919    65A      1.067302  
      66A      1.089626    67A      1.130134    68A      1.146645  
      69A      1.178018    70A      1.216022    71A      1.254971  
      72A      1.293544    73A      1.299064    74A      1.305181  
      75A      1.358956    76A      1.387121    77A      1.410492  
      78A      1.469171    79A      1.484423    80A      1.534625  
      81A      1.632841    82A      1.695005    83A      1.748149  
      84A      1.788283    85A      1.861750    86A      1.894648  
      87A      1.912911    88A      1.932839    89A      1.945541  
      90A      1.961122    91A      1.985464    92A      2.006222  
      93A      2.026620    94A      2.091763    95A      2.099295  
      96A      2.117855    97A      2.177889    98A      2.272194  
      99A      2.338572   100A      2.421364   101A      2.431797  
     102A      2.440231   103A      2.506018   104A      2.563568  
     105A      2.609912   106A      2.630436   107A      2.653231  
     108A      2.687042   109A      2.779812   110A      2.806653  
     111A      2.934239   112A      2.972735   113A      3.071011  
     114A      3.121333   115A      3.151585   116A      3.169539  
     117A      3.195700   118A      3.258533   119A      3.341488  
     120A      3.386576   121A      3.421497   122A      3.812120  
     123A      3.879533   124A      7.717487   125A      7.729896  
     126A      7.786586   127A      9.226240   128A     10.138529  
     129A     10.143685   130A     10.180068   131A     10.229946  
     132A     10.287674   133A     54.004063   134A     54.058713  
     135A     54.317958   136A    128.541403  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38808625674503

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9291857691724772
    Two-Electron Energy =                 266.0980676281000683
    Total Energy =                       -243.3880862567450549


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.800000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09971  B =      0.01445  C =      0.01362 [cm^-1]
  Rotational constants: A =   2989.33230  B =    433.31966  C =    408.21092 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2734821219E-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:  -243.52222241376035   -2.43522e+02   1.00221e-02 
   @DF-RHF iter   1:  -243.66290796931168   -1.40686e-01   3.16226e-04 
   @DF-RHF iter   2:  -243.66381007221196   -9.02103e-04   5.59140e-05 DIIS
   @DF-RHF iter   3:  -243.66387098540093   -6.09132e-05   2.08120e-05 DIIS
   @DF-RHF iter   4:  -243.66388030107782   -9.31568e-06   5.12492e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66388123976918   -9.38691e-07   1.09535e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66388123976932   -1.42109e-13   5.21378e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789417     2A    -15.789365     3A    -15.787222  
       4A    -11.595741     5A    -11.440100     6A     -1.535181  
       7A     -1.400425     8A     -1.387145     9A     -1.142943  
      10A     -1.041979    11A     -0.976939    12A     -0.938340  
      13A     -0.861673    14A     -0.858975    15A     -0.826222  
      16A     -0.797546    17A     -0.745538    18A     -0.727163  
      19A     -0.622282    20A     -0.592842  

    Virtual:                                                              

      21A     -0.082167    22A     -0.064265    23A     -0.057090  
      24A     -0.050151    25A     -0.026913    26A     -0.022426  
      27A     -0.018643    28A     -0.014649    29A     -0.008866  
      30A     -0.000203    31A      0.010095    32A      0.035643  
      33A      0.045341    34A      0.049559    35A      0.053793  
      36A      0.060428    37A      0.070354    38A      0.075141  
      39A      0.079379    40A      0.087075    41A      0.094311  
      42A      0.105266    43A      0.113604    44A      0.126152  
      45A      0.135515    46A      0.136944    47A      0.143836  
      48A      0.150644    49A      0.157915    50A      0.166724  
      51A      0.170164    52A      0.175153    53A      0.183551  
      54A      0.191136    55A      0.195026    56A      0.200671  
      57A      0.208558    58A      0.221516    59A      0.223772  
      60A      0.230068    61A      0.233723    62A      0.241659  
      63A      0.255688    64A      0.263111    65A      0.265954  
      66A      0.279702    67A      0.281010    68A      0.292965  
      69A      0.297506    70A      0.301035    71A      0.309173  
      72A      0.318306    73A      0.323494    74A      0.327923  
      75A      0.337316    76A      0.345239    77A      0.354478  
      78A      0.359905    79A      0.369330    80A      0.375682  
      81A      0.391828    82A      0.406929    83A      0.409846  
      84A      0.413953    85A      0.420846    86A      0.432787  
      87A      0.434648    88A      0.441095    89A      0.454111  
      90A      0.459464    91A      0.467276    92A      0.473102  
      93A      0.480342    94A      0.502034    95A      0.514276  
      96A      0.526636    97A      0.537245    98A      0.550867  
      99A      0.560130   100A      0.561666   101A      0.572460  
     102A      0.612435   103A      0.621227   104A      0.626124  
     105A      0.645649   106A      0.657397   107A      0.665356  
     108A      0.670519   109A      0.679777   110A      0.695787  
     111A      0.701459   112A      0.711997   113A      0.715438  
     114A      0.729366   115A      0.738271   116A      0.744952  
     117A      0.755580   118A      0.777790   119A      0.789867  
     120A      0.794549   121A      0.811228   122A      0.824592  
     123A      0.838825   124A      0.856049   125A      0.868373  
     126A      0.886683   127A      0.902398   128A      0.915897  
     129A      0.922426   130A      0.951409   131A      0.962723  
     132A      0.977049   133A      0.979261   134A      1.008475  
     135A      1.011625   136A      1.021581   137A      1.041679  
     138A      1.069672   139A      1.072179   140A      1.098480  
     141A      1.112399   142A      1.131009   143A      1.142887  
     144A      1.160407   145A      1.182051   146A      1.193340  
     147A      1.210592   148A      1.223268   149A      1.224902  
     150A      1.234030   151A      1.287425   152A      1.297393  
     153A      1.317540   154A      1.335199   155A      1.344173  
     156A      1.346129   157A      1.374774   158A      1.390651  
     159A      1.412986   160A      1.440723   161A      1.448381  
     162A      1.475814   163A      1.494503   164A      1.510399  
     165A      1.531114   166A      1.557693   167A      1.580807  
     168A      1.602563   169A      1.627767   170A      1.637128  
     171A      1.656764   172A      1.667655   173A      1.718289  
     174A      1.731231   175A      1.747546   176A      1.828842  
     177A      1.869453   178A      1.875606   179A      1.879043  
     180A      1.898300   181A      1.901370   182A      1.926707  
     183A      1.935051   184A      1.944524   185A      1.953551  
     186A      1.968216   187A      1.990819   188A      1.998449  
     189A      2.022708   190A      2.038879   191A      2.045224  
     192A      2.097947   193A      2.119668   194A      2.144155  
     195A      2.172662   196A      2.226165   197A      2.233539  
     198A      2.237935   199A      2.291857   200A      2.300371  
     201A      2.327957   202A      2.357846   203A      2.370194  
     204A      2.406769   205A      2.431903   206A      2.451202  
     207A      2.489084   208A      2.549172   209A      2.669797  
     210A      2.690073   211A      2.709304   212A      2.748105  
     213A      2.802468   214A      2.823825   215A      2.844576  
     216A      2.892540   217A      2.911124   218A      2.945429  
     219A      2.981109   220A      2.994704   221A      3.012069  
     222A      3.029145   223A      3.048497   224A      3.051755  
     225A      3.078862   226A      3.106054   227A      3.159506  
     228A      3.181433   229A      3.199585   230A      3.227821  
     231A      3.245717   232A      3.255390   233A      3.270630  
     234A      3.297778   235A      3.301085   236A      3.302145  
     237A      3.318600   238A      3.342574   239A      3.343263  
     240A      3.361543   241A      3.373083   242A      3.420053  
     243A      3.430010   244A      3.445973   245A      3.490484  
     246A      3.526771   247A      3.541919   248A      3.549399  
     249A      3.568967   250A      3.599832   251A      3.612050  
     252A      3.644463   253A      3.656970   254A      3.674208  
     255A      3.680761   256A      3.703160   257A      3.750397  
     258A      3.794811   259A      3.807270   260A      3.836316  
     261A      3.897852   262A      3.936941   263A      3.937287  
     264A      3.965802   265A      3.975841   266A      4.033229  
     267A      4.042510   268A      4.059322   269A      4.105282  
     270A      4.114128   271A      4.139382   272A      4.168874  
     273A      4.192256   274A      4.211017   275A      4.212322  
     276A      4.229369   277A      4.241580   278A      4.246851  
     279A      4.278752   280A      4.290922   281A      4.301994  
     282A      4.318263   283A      4.361491   284A      4.364553  
     285A      4.375636   286A      4.431530   287A      4.443690  
     288A      4.452659   289A      4.470504   290A      4.498295  
     291A      4.518797   292A      4.553752   293A      4.573274  
     294A      4.600820   295A      4.615477   296A      4.644178  
     297A      4.701326   298A      4.727121   299A      4.827205  
     300A      4.881850   301A      4.924737   302A      4.945497  
     303A      4.952045   304A      4.969590   305A      4.986479  
     306A      4.997476   307A      5.028204   308A      5.035283  
     309A      5.067805   310A      5.081406   311A      5.118452  
     312A      5.156438   313A      5.209359   314A      5.245255  
     315A      5.275050   316A      5.284632   317A      5.341421  
     318A      5.396717   319A      5.405461   320A      5.417313  
     321A      5.470603   322A      5.501001   323A      5.524896  
     324A      5.561823   325A      5.575721   326A      5.587077  
     327A      5.623539   328A      5.645528   329A      5.680647  
     330A      5.749041   331A      5.789254   332A      5.814629  
     333A      5.830590   334A      5.877401   335A      5.887314  
     336A      5.892067   337A      5.946412   338A      5.993580  
     339A      6.016998   340A      6.037662   341A      6.089472  
     342A      6.122317   343A      6.165755   344A      6.182073  
     345A      6.320398   346A      6.444873   347A      6.604122  
     348A      6.741303   349A      6.816225   350A      6.980166  
     351A      7.053387   352A      7.130760   353A      7.164735  
     354A      7.321025   355A     10.068776   356A     10.073808  
     357A     10.075701   358A     10.100478   359A     10.104163  
     360A     10.118404   361A     10.165214   362A     10.212247  
     363A     10.251998   364A     10.517863   365A     12.582805  
     366A     12.589685   367A     12.658253   368A     12.700720  
     369A     12.705237   370A     17.136305   371A     24.419213  
     372A     24.765904   373A     34.029581   374A     34.097902  
     375A     34.522967   376A     84.090262   377A     84.149687  
     378A     84.417305   379A     88.369840   380A    289.087367  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66388123976932

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4997512948285703
    Two-Electron Energy =                 266.3928381707319204
    Total Energy =                       -243.6638812397692959



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:     0.5625      Z:    -0.0017

  Dipole Moment: [e a0]
     X:     0.0100      Y:     0.5625      Z:    -0.0017     Total:     0.5626

  Dipole Moment: [D]
     X:     0.0254      Y:     1.4298      Z:    -0.0043     Total:     1.4300


*** tstop() called on g1 at Wed Mar 13 12:54:02 2019
Module time:
	user time   =      99.72 seconds =       1.66 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    3100.05 seconds =      51.67 minutes
	system time =      31.02 seconds =       0.52 minutes
	total time  =       1027 seconds =      17.12 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:54:02 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6638812397693243 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2394344477687684 [Eh]
	 Opposite-Spin Energy      =      -0.8072743418473841 [Eh]
	 Correlation Energy        =      -1.0467087896161524 [Eh]
	 Total Energy              =    -244.7105900293854859 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0798114825895894 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9687292102168609 [Eh]
	 SCS Correlation Energy    =      -1.0485406928064502 [Eh]
	 SCS Total Energy          =    -244.7124219325757792 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:54:06 2019
Module time:
	user time   =      11.13 seconds =       0.19 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3111.18 seconds =      51.85 minutes
	system time =      31.39 seconds =       0.52 minutes
	total time  =       1031 seconds =      17.18 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71059002938549)

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


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


*** tstart() called on g1
*** at Wed Mar 13 12:54:06 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.800000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09971  B =      0.01445  C =      0.01362 [cm^-1]
  Rotational constants: A =   2989.33230  B =    433.31966  C =    408.21092 [MHz]
  Nuclear repulsion =  356.567072616886890

  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        136     136       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 2.6267762262E-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:  -288.44399221024230   -2.88444e+02   2.12438e-01 
   @DF-RHF iter   1:  -434.84819751419934   -1.46404e+02   1.94765e-01 
   @DF-RHF iter   2:  -445.18119756639146   -1.03330e+01   1.65786e-01 DIIS
   @DF-RHF iter   3:  -511.85332620196732   -6.66721e+01   8.50024e-02 DIIS
   @DF-RHF iter   4:  -470.29100250907817    4.15623e+01   8.99832e-02 DIIS
   @DF-RHF iter   5:  -533.31211498762252   -6.30211e+01   2.68470e-02 DIIS
   @DF-RHF iter   6:  -538.36410849587935   -5.05199e+00   2.26751e-02 DIIS
   @DF-RHF iter   7:  -539.94111600788233   -1.57701e+00   8.63057e-03 DIIS
   @DF-RHF iter   8:  -540.12276954192362   -1.81654e-01   4.55312e-03 SOSCF, nmicro = 12
   @DF-RHF iter   9:  -540.20245104044113   -7.96815e-02   4.08077e-04 SOSCF, nmicro = 11
   @DF-RHF iter  10:  -540.20394461328840   -1.49357e-03   1.81378e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.20394661564637   -2.00236e-06   2.82038e-08 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.20394661565399   -7.61702e-12   2.76629e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.646701     2A    -15.646032     3A    -15.627531  
       4A    -11.447448     5A    -11.289704     6A     -7.571015  
       7A     -5.419680     8A     -5.419486     9A     -5.419350  
      10A     -2.113670    11A     -2.113645    12A     -2.113365  
      13A     -2.113199    14A     -2.113158    15A     -1.372049  
      16A     -1.234964    17A     -1.228676    18A     -0.981455  
      19A     -0.888285    20A     -0.829331    21A     -0.793699  
      22A     -0.744219    23A     -0.717691    24A     -0.714549  
      25A     -0.659732    26A     -0.645295    27A     -0.594628  
      28A     -0.573799    29A     -0.479740    30A     -0.441989  
      31A     -0.246021    32A     -0.243852    33A     -0.231045  

    Virtual:                                                              

      34A      0.118563    35A      0.156077    36A      0.161953  
      37A      0.166376    38A      0.188729    39A      0.211386  
      40A      0.247356    41A      0.260166    42A      0.288580  
      43A      0.335476    44A      0.386766    45A      0.458017  
      46A      0.467858    47A      0.514756    48A      0.556738  
      49A      0.630057    50A      0.633183    51A      0.638671  
      52A      0.659329    53A      0.674013    54A      0.682293  
      55A      0.689870    56A      0.704381    57A      0.719196  
      58A      0.738352    59A      0.751941    60A      0.761872  
      61A      0.777141    62A      0.825330    63A      0.850132  
      64A      0.871814    65A      0.891999    66A      0.905126  
      67A      0.923671    68A      0.934604    69A      0.955415  
      70A      0.986011    71A      0.996374    72A      1.015080  
      73A      1.036713    74A      1.042657    75A      1.092468  
      76A      1.186114    77A      1.220176    78A      1.273364  
      79A      1.354593    80A      1.388031    81A      1.419444  
      82A      1.434802    83A      1.441204    84A      1.452785  
      85A      1.532244    86A      1.554536    87A      1.607600  
      88A      1.622729    89A      1.681286    90A      1.783088  
      91A      1.844520    92A      1.889497    93A      1.929422  
      94A      2.007107    95A      2.047333    96A      2.061758  
      97A      2.077910    98A      2.090916    99A      2.108143  
     100A      2.135349   101A      2.154817   102A      2.174855  
     103A      2.242769   104A      2.249626   105A      2.269309  
     106A      2.328730   107A      2.420735   108A      2.492410  
     109A      2.562661   110A      2.579600   111A      2.592932  
     112A      2.657475   113A      2.716460   114A      2.761599  
     115A      2.779863   116A      2.801288   117A      2.833582  
     118A      2.935328   119A      2.961168   120A      3.087596  
     121A      3.125479   122A      3.224391   123A      3.278852  
     124A      3.307343   125A      3.320599   126A      3.344788  
     127A      3.408159   128A      3.486929   129A      3.530565  
     130A      3.575769   131A      3.964243   132A      4.028645  
     133A     19.346461   134A     19.377447   135A     19.523871  
     136A     56.661476  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.20394661565399

   => Energetics <=

    Nuclear Repulsion Energy =            356.5670726168868896
    One-Electron Energy =               -1558.1920333996440604
    Two-Electron Energy =                 661.4210141671031806
    Total Energy =                       -540.2039466156539902


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.800000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09971  B =      0.01445  C =      0.01362 [cm^-1]
  Rotational constants: A =   2989.33230  B =    433.31966  C =    408.21092 [MHz]
  Nuclear repulsion =  356.567072616886890

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2734821219E-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:  -540.34273407766682   -5.40343e+02   1.00616e-02 
   @DF-RHF iter   1:  -540.49294777078853   -1.50214e-01   3.32588e-04 
   @DF-RHF iter   2:  -540.49453289836504   -1.58513e-03   6.80272e-05 DIIS
   @DF-RHF iter   3:  -540.49467152979639   -1.38631e-04   3.01110e-05 DIIS
   @DF-RHF iter   4:  -540.49469372703277   -2.21972e-05   9.27979e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.49469761964679   -3.89261e-06   6.75167e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.49469761964804   -1.25056e-12   5.95671e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.643849     2A    -15.643140     3A    -15.628404  
       4A    -11.444014     5A    -11.284608     6A     -7.589716  
       7A     -5.438298     8A     -5.438014     9A     -5.437693  
      10A     -2.132606    11A     -2.132560    12A     -2.132082  
      13A     -2.131846    14A     -2.131779    15A     -1.384254  
      16A     -1.247973    17A     -1.241895    18A     -0.990589  
      19A     -0.893997    20A     -0.828384    21A     -0.793138  
      22A     -0.758406    23A     -0.716128    24A     -0.713118  
      25A     -0.662832    26A     -0.644177    27A     -0.595743  
      28A     -0.575285    29A     -0.479411    30A     -0.443423  
      31A     -0.261047    32A     -0.259005    33A     -0.246262  

    Virtual:                                                              

      34A      0.035900    35A      0.060148    36A      0.063146  
      37A      0.087398    38A      0.089166    39A      0.093891  
      40A      0.096374    41A      0.104023    42A      0.108975  
      43A      0.135102    44A      0.153026    45A      0.159385  
      46A      0.164692    47A      0.180776    48A      0.186338  
      49A      0.190428    50A      0.201047    51A      0.211182  
      52A      0.220684    53A      0.239798    54A      0.245039  
      55A      0.248239    56A      0.259485    57A      0.268140  
      58A      0.277090    59A      0.281656    60A      0.284402  
      61A      0.289926    62A      0.296105    63A      0.302875  
      64A      0.306280    65A      0.314988    66A      0.316964  
      67A      0.322080    68A      0.328950    69A      0.335501  
      70A      0.347602    71A      0.352308    72A      0.363290  
      73A      0.372195    74A      0.381254    75A      0.386848  
      76A      0.397734    77A      0.401080    78A      0.415004  
      79A      0.422556    80A      0.428073    81A      0.433059  
      82A      0.439453    83A      0.442589    84A      0.451846  
      85A      0.458661    86A      0.461829    87A      0.480208  
      88A      0.489192    89A      0.496903    90A      0.498865  
      91A      0.509410    92A      0.517089    93A      0.521437  
      94A      0.537737    95A      0.540044    96A      0.548339  
      97A      0.552077    98A      0.560356    99A      0.564680  
     100A      0.566366   101A      0.579866   102A      0.587113  
     103A      0.596698   104A      0.601413   105A      0.607017  
     106A      0.625774   107A      0.642087   108A      0.653111  
     109A      0.668378   110A      0.677462   111A      0.683678  
     112A      0.690975   113A      0.707270   114A      0.729149  
     115A      0.745325   116A      0.748474   117A      0.755978  
     118A      0.774529   119A      0.776915   120A      0.788457  
     121A      0.815300   122A      0.821203   123A      0.848031  
     124A      0.850749   125A      0.870188   126A      0.887672  
     127A      0.900152   128A      0.917847   129A      0.924412  
     130A      0.939706   131A      0.945072   132A      0.954670  
     133A      0.968679   134A      0.984271   135A      0.993708  
     136A      1.020065   137A      1.036734   138A      1.047985  
     139A      1.065175   140A      1.065526   141A      1.090104  
     142A      1.102378   143A      1.109675   144A      1.132066  
     145A      1.135358   146A      1.151313   147A      1.159980  
     148A      1.180530   149A      1.200401   150A      1.230615  
     151A      1.233398   152A      1.256007   153A      1.265502  
     154A      1.282211   155A      1.290569   156A      1.292969  
     157A      1.308682   158A      1.316614   159A      1.328836  
     160A      1.334467   161A      1.354468   162A      1.367451  
     163A      1.386357   164A      1.399088   165A      1.416698  
     166A      1.430516   167A      1.457410   168A      1.468326  
     169A      1.486726   170A      1.504893   171A      1.515761  
     172A      1.527542   173A      1.537552   174A      1.546479  
     175A      1.564695   176A      1.591325   177A      1.598146  
     178A      1.616595   179A      1.636344   180A      1.649620  
     181A      1.678308   182A      1.689649   183A      1.722375  
     184A      1.738771   185A      1.756942   186A      1.779051  
     187A      1.786484   188A      1.787657   189A      1.814933  
     190A      1.836841   191A      1.863394   192A      1.881095  
     193A      1.892273   194A      1.952913   195A      1.966888  
     196A      1.977784   197A      2.005941   198A      2.042412  
     199A      2.066022   200A      2.069190   201A      2.081310  
     202A      2.107083   203A      2.133022   204A      2.149764  
     205A      2.152146   206A      2.169593   207A      2.201322  
     208A      2.237620   209A      2.244590   210A      2.257141  
     211A      2.411268   212A      2.434298   213A      2.511682  
     214A      2.546853   215A      2.571555   216A      2.591513  
     217A      2.690833   218A      2.808520   219A      2.819990  
     220A      2.828705   221A      2.885509   222A      2.926035  
     223A      2.960065   224A      2.979959   225A      3.033550  
     226A      3.055854   227A      3.086128   228A      3.125557  
     229A      3.138963   230A      3.160049   231A      3.173024  
     232A      3.185269   233A      3.194653   234A      3.224341  
     235A      3.240984   236A      3.303495   237A      3.326657  
     238A      3.342176   239A      3.368047   240A      3.384883  
     241A      3.395403   242A      3.415882   243A      3.432417  
     244A      3.437678   245A      3.442192   246A      3.460716  
     247A      3.473558   248A      3.487583   249A      3.502309  
     250A      3.510962   251A      3.542904   252A      3.565153  
     253A      3.584602   254A      3.596338   255A      3.641821  
     256A      3.648448   257A      3.651025   258A      3.669887  
     259A      3.685916   260A      3.692134   261A      3.707312  
     262A      3.726066   263A      3.735401   264A      3.755859  
     265A      3.769192   266A      3.782254   267A      3.807519  
     268A      3.817637   269A      3.825869   270A      3.848990  
     271A      3.878445   272A      3.890943   273A      3.912878  
     274A      3.963800   275A      3.973762   276A      3.987362  
     277A      4.054779   278A      4.085575   279A      4.087852  
     280A      4.114911   281A      4.125464   282A      4.184482  
     283A      4.188570   284A      4.211497   285A      4.254247  
     286A      4.262067   287A      4.289774   288A      4.321450  
     289A      4.339142   290A      4.354712   291A      4.360854  
     292A      4.374748   293A      4.392666   294A      4.400891  
     295A      4.421485   296A      4.450309   297A      4.456948  
     298A      4.492493   299A      4.510202   300A      4.517158  
     301A      4.579064   302A      4.589412   303A      4.601609  
     304A      4.619857   305A      4.650359   306A      4.662739  
     307A      4.691284   308A      4.719280   309A      4.746695  
     310A      4.764214   311A      4.791180   312A      4.849615  
     313A      4.873048   314A      4.973566   315A      5.013288  
     316A      5.071648   317A      5.088168   318A      5.094635  
     319A      5.113598   320A      5.128440   321A      5.146054  
     322A      5.154435   323A      5.180885   324A      5.186727  
     325A      5.222508   326A      5.234582   327A      5.265255  
     328A      5.308798   329A      5.364611   330A      5.391672  
     331A      5.425275   332A      5.436079   333A      5.489895  
     334A      5.545551   335A      5.558306   336A      5.567509  
     337A      5.623219   338A      5.650255   339A      5.678203  
     340A      5.711464   341A      5.724317   342A      5.741197  
     343A      5.777553   344A      5.798143   345A      5.831431  
     346A      5.893920   347A      5.938100   348A      5.959833  
     349A      5.980483   350A      6.027018   351A      6.039806  
     352A      6.041159   353A      6.091214   354A      6.145445  
     355A      6.165126   356A      6.185489   357A      6.239173  
     358A      6.272573   359A      6.311704   360A      6.336030  
     361A      6.468326   362A      6.597550   363A      6.752157  
     364A      6.888327   365A      6.961577   366A      7.125841  
     367A      7.197713   368A      7.279571   369A      7.308771  
     370A      7.469103   371A     24.570767   372A     24.920387  
     373A     34.174381   374A     34.251814   375A     34.673066  
     376A     35.456567   377A     35.507030   378A     35.738924  
     379A     43.866860   380A    118.890339  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.49469761964804

   => Energetics <=

    Nuclear Repulsion Energy =            356.5670726168868896
    One-Electron Energy =               -1558.2361930953247793
    Two-Electron Energy =                 661.1744228587898533
    Total Energy =                       -540.4946976196480364



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:    33.1044      Y:   -29.4682      Z:  -132.2808

  Electronic Dipole Moment: [e a0]
     X:   -34.2187      Y:    30.9956      Z:   136.6949

  Dipole Moment: [e a0]
     X:    -1.1144      Y:     1.5274      Z:     4.4141     Total:     4.8020

  Dipole Moment: [D]
     X:    -2.8324      Y:     3.8823      Z:    11.2194     Total:    12.2053


*** tstop() called on g1 at Wed Mar 13 12:54:41 2019
Module time:
	user time   =     113.79 seconds =       1.90 minutes
	system time =       1.14 seconds =       0.02 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =    3224.98 seconds =      53.75 minutes
	system time =      32.54 seconds =       0.54 minutes
	total time  =       1066 seconds =      17.77 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:54:41 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.4946976196480364 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4649471695405378 [Eh]
	 Opposite-Spin Energy      =      -1.2058994633302291 [Eh]
	 Correlation Energy        =      -1.6708466328707670 [Eh]
	 Total Energy              =    -542.1655442525187709 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1549823898468459 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4470793559962749 [Eh]
	 SCS Correlation Energy    =      -1.6020617458431208 [Eh]
	 SCS Total Energy          =    -542.0967593654911525 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:54:46 2019
Module time:
	user time   =      14.10 seconds =       0.23 minutes
	system time =       0.48 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3239.09 seconds =      53.98 minutes
	system time =      33.02 seconds =       0.55 minutes
	total time  =       1071 seconds =      17.85 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.16554425251877)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.053538742719        0.000000000000        0.000000000000
        2     -542.165544252519      -70.284521451655      -70.284521451655

   => 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   -70.284521
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 12:54:47 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.900000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09935  B =      0.01361  C =      0.01287 [cm^-1]
  Rotational constants: A =   2978.41847  B =    408.14890  C =    385.73853 [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        136     136       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 2.6544051257E-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:   -30.97061786975282   -3.09706e+01   2.07895e-01 
   @DF-RHF iter   1:  -176.58173663351675   -1.45611e+02   2.13745e-01 
   @DF-RHF iter   2:  -290.00874274733587   -1.13427e+02   1.21075e-01 DIIS
   @DF-RHF iter   3:  -295.20480717352888   -5.19606e+00   2.54251e-02 DIIS
   @DF-RHF iter   4:  -296.67306980028400   -1.46826e+00   6.25523e-03 DIIS
   @DF-RHF iter   5:  -296.72546418907564   -5.23944e-02   1.10466e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72858753619374   -3.12335e-03   2.24452e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72859266148896   -5.12530e-06   6.30267e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72859266153307   -4.41105e-11   4.82153e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.442429     2A     -5.291006     3A     -5.290698  
       4A     -5.290650     5A     -1.984539     6A     -1.984447  
       7A     -1.984399     8A     -1.984090     9A     -1.984086  
      10A     -0.587983    11A     -0.109032    12A     -0.108801  
      13A     -0.108045  

    Virtual:                                                              

      14A      0.229798    15A      0.263883    16A      0.290653  
      17A      0.346760    18A      0.357527    19A      0.397526  
      20A      0.418878    21A      0.455577    22A      0.466431  
      23A      0.531729    24A      0.546698    25A      0.614924  
      26A      0.639711    27A      0.656354    28A      0.670065  
      29A      0.713734    30A      0.736189    31A      0.739719  
      32A      0.775316    33A      0.793279    34A      0.820128  
      35A      0.841882    36A      0.845613    37A      0.870882  
      38A      0.882563    39A      0.891026    40A      0.910545  
      41A      0.916038    42A      0.935724    43A      1.007031  
      44A      1.044472    45A      1.060154    46A      1.107434  
      47A      1.132374    48A      1.207904    49A      1.248197  
      50A      1.274106    51A      1.396237    52A      1.463608  
      53A      1.719101    54A      1.734833    55A      1.806747  
      56A      1.811508    57A      1.883024    58A      1.903436  
      59A      1.948906    60A      2.024477    61A      2.095185  
      62A      2.130875    63A      2.166394    64A      2.178312  
      65A      2.205736    66A      2.256647    67A      2.323222  
      68A      2.333296    69A      2.349973    70A      2.361231  
      71A      2.378217    72A      2.407470    73A      2.415037  
      74A      2.467957    75A      2.475357    76A      2.492973  
      77A      2.538709    78A      2.586989    79A      2.642332  
      80A      2.733699    81A      2.775823    82A      2.799581  
      83A      2.859521    84A      2.918075    85A      3.000566  
      86A      3.005220    87A      3.031189    88A      3.084535  
      89A      3.118119    90A      3.189028    91A      3.273799  
      92A      3.316149    93A      3.342752    94A      3.386614  
      95A      3.399887    96A      3.507850    97A      3.583152  
      98A      3.613405    99A      3.655933   100A      3.738901  
     101A      4.041494   102A      4.050417   103A      4.068946  
     104A      4.145952   105A      4.199228   106A      4.209616  
     107A      4.248770   108A      4.388371   109A      4.396896  
     110A      4.422462   111A      4.493733   112A      4.500950  
     113A      4.546176   114A      4.606595   115A      4.758395  
     116A      4.897644   117A      5.019536   118A      5.138232  
     119A      5.182278   120A      5.334359   121A      5.363612  
     122A      5.548473   123A      5.978388   124A      6.307983  
     125A      6.327141   126A      6.429611   127A      6.477526  
     128A     19.466232   129A     19.496588   130A     19.591397  
     131A     19.646323   132A     19.847162   133A     26.830665  
     134A     26.971276   135A     27.044513   136A     56.774661  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72859266153307

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.1567756799834115
    Two-Electron Energy =                 228.4281830184503974
    Total Energy =                       -296.7285926615330141


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.900000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09935  B =      0.01361  C =      0.01287 [cm^-1]
  Rotational constants: A =   2978.41847  B =    408.14890  C =    385.73853 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2825427571E-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:  -296.73308301216991   -2.96733e+02   7.92326e-04 
   @DF-RHF iter   1:  -296.74254253467745   -9.45952e-03   1.08589e-04 
   @DF-RHF iter   2:  -296.74344532206521   -9.02787e-04   3.53685e-05 DIIS
   @DF-RHF iter   3:  -296.74357361745410   -1.28295e-04   1.10416e-05 DIIS
   @DF-RHF iter   4:  -296.74357908716155   -5.46971e-06   3.54195e-06 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74357997744971   -8.90288e-07   3.40596e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357997744994   -2.27374e-13   3.13823e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464631     2A     -5.312815     3A     -5.312814  
       4A     -5.312813     5A     -2.006712     6A     -2.006711  
       7A     -2.006710     8A     -2.006707     9A     -2.006707  
      10A     -0.607680    11A     -0.126070    12A     -0.126056  
      13A     -0.126032  

    Virtual:                                                              

      14A      0.151412    15A      0.169340    16A      0.172706  
      17A      0.177218    18A      0.190048    19A      0.204550  
      20A      0.214502    21A      0.239005    22A      0.240619  
      23A      0.276250    24A      0.284899    25A      0.295067  
      26A      0.304686    27A      0.310681    28A      0.319338  
      29A      0.331608    30A      0.339703    31A      0.343458  
      32A      0.364815    33A      0.374023    34A      0.381720  
      35A      0.384131    36A      0.388830    37A      0.400931  
      38A      0.406299    39A      0.409616    40A      0.414587  
      41A      0.417075    42A      0.429297    43A      0.438207  
      44A      0.441694    45A      0.443884    46A      0.457925  
      47A      0.459938    48A      0.484686    49A      0.486214  
      50A      0.494655    51A      0.505139    52A      0.508425  
      53A      0.516217    54A      0.535239    55A      0.538548  
      56A      0.548996    57A      0.559130    58A      0.567902  
      59A      0.577913    60A      0.588074    61A      0.593481  
      62A      0.601844    63A      0.608224    64A      0.611219  
      65A      0.620376    66A      0.630041    67A      0.634634  
      68A      0.637916    69A      0.662149    70A      0.673554  
      71A      0.677215    72A      0.684470    73A      0.701926  
      74A      0.720537    75A      0.722788    76A      0.728433  
      77A      0.735764    78A      0.744507    79A      0.761707  
      80A      0.763607    81A      0.767035    82A      0.782315  
      83A      0.795150    84A      0.816361    85A      0.819785  
      86A      0.821705    87A      0.824590    88A      0.835839  
      89A      0.848769    90A      0.856426    91A      0.862047  
      92A      0.879711    93A      0.889568    94A      0.906486  
      95A      0.911835    96A      0.920422    97A      0.925945  
      98A      0.938248    99A      0.956210   100A      0.964362  
     101A      0.991486   102A      1.003404   103A      1.013085  
     104A      1.024227   105A      1.031255   106A      1.049696  
     107A      1.069495   108A      1.077433   109A      1.088010  
     110A      1.122610   111A      1.135206   112A      1.172977  
     113A      1.191435   114A      1.229622   115A      1.266761  
     116A      1.296639   117A      1.359265   118A      1.385859  
     119A      1.388037   120A      1.405060   121A      1.410498  
     122A      1.413027   123A      1.414728   124A      1.436551  
     125A      1.447758   126A      1.448243   127A      1.471268  
     128A      1.484597   129A      1.500070   130A      1.525769  
     131A      1.528076   132A      1.539496   133A      1.548653  
     134A      1.559458   135A      1.570636   136A      1.576637  
     137A      1.586981   138A      1.603830   139A      1.616263  
     140A      1.645440   141A      1.659616   142A      1.662288  
     143A      1.669982   144A      1.694241   145A      1.695959  
     146A      1.705606   147A      1.717012   148A      1.725849  
     149A      1.731073   150A      1.750664   151A      1.764895  
     152A      1.768443   153A      1.779978   154A      1.796055  
     155A      1.808894   156A      1.828995   157A      1.834552  
     158A      1.860513   159A      1.879761   160A      1.893599  
     161A      1.904031   162A      1.913671   163A      1.934819  
     164A      1.941375   165A      1.951851   166A      1.974878  
     167A      1.990514   168A      2.009715   169A      2.025409  
     170A      2.066762   171A      2.083376   172A      2.091443  
     173A      2.115466   174A      2.117728   175A      2.131746  
     176A      2.162927   177A      2.183605   178A      2.208023  
     179A      2.223492   180A      2.236006   181A      2.273060  
     182A      2.275576   183A      2.292958   184A      2.320977  
     185A      2.358730   186A      2.394648   187A      2.438047  
     188A      2.464491   189A      2.538707   190A      2.550185  
     191A      2.567594   192A      2.588657   193A      2.625315  
     194A      2.647371   195A      2.673315   196A      2.756235  
     197A      2.786277   198A      2.841936   199A      2.869396  
     200A      2.952878   201A      3.004600   202A      3.066128  
     203A      3.198397   204A      3.234587   205A      3.264768  
     206A      3.376733   207A      3.392339   208A      3.590270  
     209A      3.654194   210A      3.764038   211A      3.767783  
     212A      3.784214   213A      3.798825   214A      3.811998  
     215A      3.821974   216A      3.831275   217A      3.864700  
     218A      3.886644   219A      3.919977   220A      3.936654  
     221A      3.968552   222A      3.980887   223A      4.001288  
     224A      4.008286   225A      4.053231   226A      4.078401  
     227A      4.090507   228A      4.119734   229A      4.138586  
     230A      4.185087   231A      4.199989   232A      4.215167  
     233A      4.239009   234A      4.274933   235A      4.295417  
     236A      4.352951   237A      4.373725   238A      4.384444  
     239A      4.404026   240A      4.420727   241A      4.466942  
     242A      4.486852   243A      4.518630   244A      4.539221  
     245A      4.556179   246A      4.568498   247A      4.603308  
     248A      4.642034   249A      4.663565   250A      4.703450  
     251A      4.713672   252A      4.740793   253A      4.757386  
     254A      4.761417   255A      4.782407   256A      4.798882  
     257A      4.817520   258A      4.839589   259A      4.844008  
     260A      4.851485   261A      4.860752   262A      4.891938  
     263A      4.904930   264A      4.922622   265A      4.934704  
     266A      4.945138   267A      4.955442   268A      4.976556  
     269A      4.987039   270A      5.003677   271A      5.007451  
     272A      5.015827   273A      5.022257   274A      5.034163  
     275A      5.047719   276A      5.065090   277A      5.067758  
     278A      5.097131   279A      5.110680   280A      5.127348  
     281A      5.156850   282A      5.165464   283A      5.188959  
     284A      5.209741   285A      5.241669   286A      5.254649  
     287A      5.271086   288A      5.325013   289A      5.348486  
     290A      5.378961   291A      5.413375   292A      5.446024  
     293A      5.470046   294A      5.487789   295A      5.535994  
     296A      5.554466   297A      5.583595   298A      5.632273  
     299A      5.643372   300A      5.664305   301A      5.709846  
     302A      5.779217   303A      5.881265   304A      5.932616  
     305A      5.954050   306A      6.006168   307A      6.026691  
     308A      6.096141   309A      6.137741   310A      6.195886  
     311A      6.301592   312A      6.321555   313A      6.333874  
     314A      6.431471   315A      6.459922   316A      6.478352  
     317A      6.538808   318A      6.564790   319A      6.580475  
     320A      6.621039   321A      6.643725   322A      6.693798  
     323A      6.747597   324A      6.851830   325A      6.870077  
     326A      6.904496   327A      6.907188   328A      7.042891  
     329A      7.080113   330A      7.199165   331A      7.228230  
     332A      7.239916   333A      7.346406   334A      7.390281  
     335A      7.416152   336A      7.469380   337A      7.506110  
     338A      7.521524   339A      7.561721   340A      7.608828  
     341A      7.662625   342A      7.671347   343A      7.705242  
     344A      7.764564   345A      7.902458   346A      7.937573  
     347A      8.019730   348A      8.050511   349A      8.071134  
     350A      8.149618   351A      8.199585   352A      8.266114  
     353A      8.443423   354A      8.465816   355A      8.765603  
     356A      8.812069   357A      8.908053   358A      8.950373  
     359A      9.034877   360A      9.514086   361A      9.550261  
     362A      9.607545   363A      9.702318   364A      9.895618  
     365A      9.946346   366A     11.606981   367A     11.776009  
     368A     15.041126   369A     15.095854   370A     15.440625  
     371A     35.570056   372A     35.615812   373A     35.843724  
     374A     43.966357   375A     67.479592   376A     67.699960  
     377A     94.790996   378A     94.891256   379A     95.325100  
     380A    119.008014  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357997744994

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6422448780282366
    Two-Electron Energy =                 227.8986649005782681
    Total Energy =                       -296.7435799774499401



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:    33.1044      Y:   -29.4682      Z:  -137.0051

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6473      Z:   142.4853

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1791      Z:     5.4801     Total:     5.7598

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9969      Z:    13.9291     Total:    14.6400


*** tstop() called on g1 at Wed Mar 13 12:55:17 2019
Module time:
	user time   =      89.86 seconds =       1.50 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    3329.40 seconds =      55.49 minutes
	system time =      33.55 seconds =       0.56 minutes
	total time  =       1102 seconds =      18.37 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:55:17 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435799774499401 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2133334877636765 [Eh]
	 Opposite-Spin Energy      =      -0.3853415459085418 [Eh]
	 Correlation Energy        =      -0.5986750336722183 [Eh]
	 Total Energy              =    -297.3422550111221767 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0711111625878922 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4624098550902501 [Eh]
	 SCS Correlation Energy    =      -0.5335210176781423 [Eh]
	 SCS Total Energy          =    -297.2771009951280803 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:55:21 2019
Module time:
	user time   =       9.94 seconds =       0.17 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3339.34 seconds =      55.66 minutes
	system time =      33.89 seconds =       0.56 minutes
	total time  =       1106 seconds =      18.43 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34225501112218)

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


*** tstart() called on g1
*** at Wed Mar 13 12:55:21 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.900000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09935  B =      0.01361  C =      0.01287 [cm^-1]
  Rotational constants: A =   2978.41847  B =    408.14890  C =    385.73853 [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        136     136       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 2.6544051257E-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:  -241.09073503203476   -2.41091e+02   6.45691e-02 
   @DF-RHF iter   1:  -243.23009322922985   -2.13936e+00   8.12903e-03 
   @DF-RHF iter   2:  -243.36156575557624   -1.31473e-01   3.34204e-03 DIIS
   @DF-RHF iter   3:  -243.38557243843772   -2.40067e-02   7.95477e-04 DIIS
   @DF-RHF iter   4:  -243.38784836104742   -2.27592e-03   1.99177e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38802482082036   -1.76460e-04   6.41164e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38802482263654   -1.81618e-09   3.45575e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794352     2A    -15.792717     3A    -15.792314  
       4A    -11.601465     5A    -11.447657     6A     -1.525801  
       7A     -1.390138     8A     -1.376058     9A     -1.136247  
      10A     -1.038156    11A     -0.980279    12A     -0.940922  
      13A     -0.865497    14A     -0.861914    15A     -0.828176  
      16A     -0.801494    17A     -0.746933    18A     -0.727940  
      19A     -0.624110    20A     -0.594554  

    Virtual:                                                              

      21A     -0.018671    22A      0.004818    23A      0.019441  
      24A      0.022881    25A      0.047477    26A      0.056192  
      27A      0.082357    28A      0.111689    29A      0.117805  
      30A      0.124093    31A      0.136611    32A      0.161714  
      33A      0.170292    34A      0.215715    35A      0.272837  
      36A      0.320262    37A      0.326451    38A      0.375889  
      39A      0.491552    40A      0.516578    41A      0.524322  
      42A      0.555005    43A      0.564481    44A      0.573323  
      45A      0.613414    46A      0.695504    47A      0.709528  
      48A      0.722151    49A      0.723978    50A      0.742462  
      51A      0.778140    52A      0.783599    53A      0.808184  
      54A      0.814854    55A      0.847531    56A      0.863406  
      57A      0.885104    58A      0.895821    59A      0.914717  
      60A      0.940027    61A      0.951666    62A      0.963087  
      63A      0.977501    64A      1.042391    65A      1.066656  
      66A      1.085878    67A      1.126072    68A      1.135926  
      69A      1.163276    70A      1.212020    71A      1.245662  
      72A      1.291655    73A      1.297504    74A      1.302492  
      75A      1.334272    76A      1.383630    77A      1.404062  
      78A      1.461227    79A      1.477733    80A      1.531019  
      81A      1.630331    82A      1.688302    83A      1.746952  
      84A      1.787822    85A      1.860018    86A      1.894251  
      87A      1.909761    88A      1.932039    89A      1.944676  
      90A      1.959137    91A      1.984678    92A      2.005127  
      93A      2.024962    94A      2.087578    95A      2.098598  
      96A      2.117327    97A      2.177248    98A      2.271823  
      99A      2.337879   100A      2.420376   101A      2.430842  
     102A      2.438432   103A      2.505203   104A      2.563374  
     105A      2.607891   106A      2.630067   107A      2.653114  
     108A      2.686886   109A      2.779324   110A      2.806315  
     111A      2.933345   112A      2.972664   113A      3.070331  
     114A      3.120426   115A      3.150159   116A      3.168391  
     117A      3.194670   118A      3.258302   119A      3.340845  
     120A      3.386459   121A      3.420776   122A      3.811508  
     123A      3.878664   124A      7.717001   125A      7.728636  
     126A      7.783531   127A      9.218198   128A     10.138090  
     129A     10.142214   130A     10.173151   131A     10.213262  
     132A     10.261813   133A     53.995038   134A     54.046043  
     135A     54.299011   136A    128.520778  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38802482263654

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9286658294622612
    Two-Electron Energy =                 266.0976091224983406
    Total Energy =                       -243.3880248226365666


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -2.900000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09935  B =      0.01361  C =      0.01287 [cm^-1]
  Rotational constants: A =   2978.41847  B =    408.14890  C =    385.73853 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2825427571E-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:  -243.52221501856869   -2.43522e+02   1.00206e-02 
   @DF-RHF iter   1:  -243.66293728890872   -1.40722e-01   3.16349e-04 
   @DF-RHF iter   2:  -243.66384311929841   -9.05830e-04   5.59707e-05 DIIS
   @DF-RHF iter   3:  -243.66390434769278   -6.12284e-05   2.08322e-05 DIIS
   @DF-RHF iter   4:  -243.66391369873679   -9.35104e-06   5.14266e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66391464557148   -9.46835e-07   1.10422e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66391464557148    0.00000e+00   4.66972e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789434     2A    -15.789409     3A    -15.787231  
       4A    -11.595760     5A    -11.440111     6A     -1.535199  
       7A     -1.400446     8A     -1.387155     9A     -1.142959  
      10A     -1.041994    11A     -0.976956    12A     -0.938351  
      13A     -0.861691    14A     -0.858985    15A     -0.826236  
      16A     -0.797568    17A     -0.745547    18A     -0.727175  
      19A     -0.622290    20A     -0.592857  

    Virtual:                                                              

      21A     -0.082129    22A     -0.063878    23A     -0.056850  
      24A     -0.049454    25A     -0.027192    26A     -0.022549  
      27A     -0.019064    28A     -0.014755    29A     -0.008926  
      30A     -0.000454    31A      0.008954    32A      0.035689  
      33A      0.045439    34A      0.049294    35A      0.053757  
      36A      0.060200    37A      0.070482    38A      0.075138  
      39A      0.079469    40A      0.087625    41A      0.094619  
      42A      0.105239    43A      0.113104    44A      0.125700  
      45A      0.134640    46A      0.136142    47A      0.142461  
      48A      0.149703    49A      0.156796    50A      0.166237  
      51A      0.168647    52A      0.174676    53A      0.183026  
      54A      0.189923    55A      0.194420    56A      0.200309  
      57A      0.207819    58A      0.219565    59A      0.222246  
      60A      0.229315    61A      0.233444    62A      0.240243  
      63A      0.254945    64A      0.262182    65A      0.266817  
      66A      0.279861    67A      0.280904    68A      0.291854  
      69A      0.296186    70A      0.300654    71A      0.309664  
      72A      0.318033    73A      0.323366    74A      0.327137  
      75A      0.336556    76A      0.341406    77A      0.352203  
      78A      0.359098    79A      0.369142    80A      0.375361  
      81A      0.391788    82A      0.406822    83A      0.408933  
      84A      0.413651    85A      0.419744    86A      0.431707  
      87A      0.433208    88A      0.440429    89A      0.453083  
      90A      0.458936    91A      0.464427    92A      0.473187  
      93A      0.478894    94A      0.496423    95A      0.513844  
      96A      0.526008    97A      0.537055    98A      0.549618  
      99A      0.559222   100A      0.560450   101A      0.571754  
     102A      0.610754   103A      0.619170   104A      0.626460  
     105A      0.643249   106A      0.653971   107A      0.660844  
     108A      0.668175   109A      0.678158   110A      0.690438  
     111A      0.696397   112A      0.708382   113A      0.714250  
     114A      0.726695   115A      0.736258   116A      0.741990  
     117A      0.754084   118A      0.776170   119A      0.789552  
     120A      0.793396   121A      0.811190   122A      0.824396  
     123A      0.836719   124A      0.853476   125A      0.865349  
     126A      0.886576   127A      0.895901   128A      0.914741  
     129A      0.920460   130A      0.949744   131A      0.959296  
     132A      0.971356   133A      0.976548   134A      1.006822  
     135A      1.009954   136A      1.020539   137A      1.038881  
     138A      1.065205   139A      1.072168   140A      1.093742  
     141A      1.106915   142A      1.129751   143A      1.142575  
     144A      1.160852   145A      1.180853   146A      1.192736  
     147A      1.210311   148A      1.214969   149A      1.223216  
     150A      1.228356   151A      1.283775   152A      1.295811  
     153A      1.310027   154A      1.331152   155A      1.343347  
     156A      1.349793   157A      1.375449   158A      1.387249  
     159A      1.408317   160A      1.438970   161A      1.447324  
     162A      1.473206   163A      1.495010   164A      1.509134  
     165A      1.531619   166A      1.556683   167A      1.580085  
     168A      1.602930   169A      1.628992   170A      1.637478  
     171A      1.654324   172A      1.667422   173A      1.712281  
     174A      1.730048   175A      1.746694   176A      1.825910  
     177A      1.864264   178A      1.869665   179A      1.874913  
     180A      1.891847   181A      1.898290   182A      1.918889  
     183A      1.928785   184A      1.938341   185A      1.944215  
     186A      1.963084   187A      1.983418   188A      1.992681  
     189A      2.016584   190A      2.027713   191A      2.041641  
     192A      2.089916   193A      2.116144   194A      2.131975  
     195A      2.158063   196A      2.218863   197A      2.225134  
     198A      2.232863   199A      2.288034   200A      2.297455  
     201A      2.319910   202A      2.336656   203A      2.360100  
     204A      2.403743   205A      2.433792   206A      2.449002  
     207A      2.481950   208A      2.543441   209A      2.667903  
     210A      2.685558   211A      2.704030   212A      2.746374  
     213A      2.798461   214A      2.823263   215A      2.842746  
     216A      2.892607   217A      2.909460   218A      2.942282  
     219A      2.979142   220A      2.992689   221A      3.010007  
     222A      3.026383   223A      3.043807   224A      3.050609  
     225A      3.077233   226A      3.101683   227A      3.156721  
     228A      3.180358   229A      3.196889   230A      3.225688  
     231A      3.245646   232A      3.252034   233A      3.270124  
     234A      3.295413   235A      3.299517   236A      3.301991  
     237A      3.314981   238A      3.334783   239A      3.342902  
     240A      3.360447   241A      3.369622   242A      3.416954  
     243A      3.424601   244A      3.444784   245A      3.484389  
     246A      3.521527   247A      3.531247   248A      3.548474  
     249A      3.568352   250A      3.597984   251A      3.610476  
     252A      3.643472   253A      3.655337   254A      3.673201  
     255A      3.678863   256A      3.699765   257A      3.748754  
     258A      3.792178   259A      3.804896   260A      3.835095  
     261A      3.895668   262A      3.935065   263A      3.936401  
     264A      3.964246   265A      3.974181   266A      4.031129  
     267A      4.041456   268A      4.058672   269A      4.103671  
     270A      4.115202   271A      4.136428   272A      4.163249  
     273A      4.190624   274A      4.207010   275A      4.211765  
     276A      4.229436   277A      4.238263   278A      4.244520  
     279A      4.275920   280A      4.279629   281A      4.297751  
     282A      4.315402   283A      4.356843   284A      4.360261  
     285A      4.370031   286A      4.429343   287A      4.442077  
     288A      4.449047   289A      4.468292   290A      4.495773  
     291A      4.516935   292A      4.550902   293A      4.571954  
     294A      4.596934   295A      4.614404   296A      4.640972  
     297A      4.698543   298A      4.725181   299A      4.826767  
     300A      4.879382   301A      4.923356   302A      4.945052  
     303A      4.951362   304A      4.969138   305A      4.985636  
     306A      4.997044   307A      5.026093   308A      5.033871  
     309A      5.067622   310A      5.079625   311A      5.117936  
     312A      5.155405   313A      5.208838   314A      5.244613  
     315A      5.274674   316A      5.283581   317A      5.340306  
     318A      5.396375   319A      5.403562   320A      5.416212  
     321A      5.467235   322A      5.500378   323A      5.522968  
     324A      5.561701   325A      5.574700   326A      5.586747  
     327A      5.622047   328A      5.643751   329A      5.679871  
     330A      5.748267   331A      5.787766   332A      5.814457  
     333A      5.829054   334A      5.873945   335A      5.885720  
     336A      5.891450   337A      5.945703   338A      5.993069  
     339A      6.016170   340A      6.036778   341A      6.088950  
     342A      6.120189   343A      6.163688   344A      6.178305  
     345A      6.319586   346A      6.444384   347A      6.603530  
     348A      6.740288   349A      6.815904   350A      6.979376  
     351A      7.052843   352A      7.129742   353A      7.164098  
     354A      7.320545   355A     10.065751   356A     10.073923  
     357A     10.075201   358A     10.094413   359A     10.099594  
     360A     10.113973   361A     10.153514   362A     10.193475  
     363A     10.229027   364A     10.492133   365A     12.580490  
     366A     12.586858   367A     12.651427   368A     12.684642  
     369A     12.690711   370A     17.112504   371A     24.418113  
     372A     24.762020   373A     34.027865   374A     34.095750  
     375A     34.522022   376A     84.079460   377A     84.133315  
     378A     84.396484   379A     88.341454   380A    289.067606  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66391464557148

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4991851628108179
    Two-Electron Energy =                 266.3922386329119831
    Total Energy =                       -243.6639146455714808



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

Properties computed using the SCF density matrix

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

  Electronic Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5626      Z:    -0.0011

  Dipole Moment: [e a0]
     X:     0.0099      Y:     0.5626      Z:    -0.0011     Total:     0.5627

  Dipole Moment: [D]
     X:     0.0251      Y:     1.4299      Z:    -0.0027     Total:     1.4301


*** tstop() called on g1 at Wed Mar 13 12:55:53 2019
Module time:
	user time   =     100.74 seconds =       1.68 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    3440.09 seconds =      57.33 minutes
	system time =      34.65 seconds =       0.58 minutes
	total time  =       1138 seconds =      18.97 minutes

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


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639146455714808 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2394191457434994 [Eh]
	 Opposite-Spin Energy      =      -0.8072189802416279 [Eh]
	 Correlation Energy        =      -1.0466381259851274 [Eh]
	 Total Energy              =    -244.7105527715566211 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0798063819144998 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9686627762899533 [Eh]
	 SCS Correlation Energy    =      -1.0484691582044532 [Eh]
	 SCS Total Energy          =    -244.7123838037759356 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:55:57 2019
Module time:
	user time   =      11.17 seconds =       0.19 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3451.26 seconds =      57.52 minutes
	system time =      35.02 seconds =       0.58 minutes
	total time  =       1142 seconds =      19.03 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71055277155662)

   ==> 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 12:55:57 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.900000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09935  B =      0.01361  C =      0.01287 [cm^-1]
  Rotational constants: A =   2978.41847  B =    408.14890  C =    385.73853 [MHz]
  Nuclear repulsion =  352.310904357548225

  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        136     136       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 2.6544051257E-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:  -288.43467236457349   -2.88435e+02   2.10731e-01 
   @DF-RHF iter   1:  -434.10906346683930   -1.45674e+02   1.94634e-01 
   @DF-RHF iter   2:  -444.07405681036278   -9.96499e+00   1.66183e-01 DIIS
   @DF-RHF iter   3:  -511.51451041141007   -6.74405e+01   8.52007e-02 DIIS
   @DF-RHF iter   4:  -467.87207897377340    4.36424e+01   8.21720e-02 DIIS
   @DF-RHF iter   5:  -525.98216511134433   -5.81101e+01   4.13994e-02 DIIS
   @DF-RHF iter   6:  -538.95946286370520   -1.29773e+01   1.99178e-02 DIIS
   @DF-RHF iter   7:  -540.02518751480125   -1.06572e+00   8.71072e-03 DIIS
   @DF-RHF iter   8:  -540.18073355238903   -1.55546e-01   2.82356e-03 SOSCF, nmicro = 11
   @DF-RHF iter   9:  -540.21334636821507   -3.26128e-02   1.42533e-04 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.21347313148942   -1.26763e-04   1.29012e-06 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.21347314113643   -9.64701e-09   1.53136e-10 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.648904     2A    -15.648125     3A    -15.630521  
       4A    -11.449864     5A    -11.292095     6A     -7.570272  
       7A     -5.418904     8A     -5.418742     9A     -5.418579  
      10A     -2.112808    11A     -2.112793    12A     -2.112525  
      13A     -2.112372    14A     -2.112333    15A     -1.374022  
      16A     -1.236722    17A     -1.230728    18A     -0.983339  
      19A     -0.890262    20A     -0.831362    21A     -0.795700  
      22A     -0.738536    23A     -0.719709    24A     -0.716583  
      25A     -0.663673    26A     -0.647437    27A     -0.596121  
      28A     -0.575775    29A     -0.481570    30A     -0.442215  
      31A     -0.243848    32A     -0.242292    33A     -0.233603  

    Virtual:                                                              

      34A      0.117065    35A      0.154458    36A      0.160379  
      37A      0.164650    38A      0.187091    39A      0.209793  
      40A      0.245928    41A      0.258719    42A      0.287416  
      43A      0.333043    44A      0.383418    45A      0.456641  
      46A      0.466799    47A      0.512891    48A      0.553881  
      49A      0.630211    50A      0.632667    51A      0.644296  
      52A      0.659153    53A      0.672431    54A      0.684865  
      55A      0.691030    56A      0.705856    57A      0.715797  
      58A      0.733592    59A      0.750695    60A      0.758470  
      61A      0.773609    62A      0.820997    63A      0.847637  
      64A      0.868994    65A      0.888625    66A      0.903459  
      67A      0.919654    68A      0.932060    69A      0.948902  
      70A      0.978190    71A      0.987730    72A      1.010236  
      73A      1.031925    74A      1.038024    75A      1.088085  
      76A      1.174896    77A      1.211866    78A      1.269545  
      79A      1.343212    80A      1.378440    81A      1.397201  
      82A      1.431827    83A      1.439075    84A      1.448831  
      85A      1.529092    86A      1.550943    87A      1.600040  
      88A      1.616564    89A      1.677276    90A      1.779527  
      91A      1.838098    92A      1.886743    93A      1.927234  
      94A      2.004166    95A      2.045363    96A      2.057268  
      97A      2.075238    98A      2.088141    99A      2.104873  
     100A      2.132881   101A      2.152026   102A      2.171402  
     103A      2.238136   104A      2.246548   105A      2.266966  
     106A      2.326286   107A      2.418447   108A      2.489744  
     109A      2.559968   110A      2.577146   111A      2.589174  
     112A      2.654893   113A      2.714331   114A      2.757753  
     115A      2.777409   116A      2.799198   117A      2.831370  
     118A      2.932915   119A      2.958918   120A      3.084728  
     121A      3.123360   122A      3.221814   123A      3.275994  
     124A      3.304208   125A      3.317573   126A      3.341611  
     127A      3.405854   128A      3.484301   129A      3.528455  
     130A      3.572962   131A      3.961495   132A      4.025623  
     133A     19.340598   134A     19.369509   135A     19.512149  
     136A     56.647328  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.21347314113643

   => Energetics <=

    Nuclear Repulsion Energy =            352.3109043575482247
    One-Electron Energy =               -1549.6440887587648376
    Two-Electron Energy =                 657.1197112600801802
    Total Energy =                       -540.2134731411364328


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -2.900000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09935  B =      0.01361  C =      0.01287 [cm^-1]
  Rotational constants: A =   2978.41847  B =    408.14890  C =    385.73853 [MHz]
  Nuclear repulsion =  352.310904357548225

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2825427571E-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:  -540.35229230398443   -5.40352e+02   1.00575e-02 
   @DF-RHF iter   1:  -540.50241548694112   -1.50123e-01   3.32482e-04 
   @DF-RHF iter   2:  -540.50399562696532   -1.58014e-03   6.69831e-05 DIIS
   @DF-RHF iter   3:  -540.50413250622489   -1.36879e-04   2.89208e-05 DIIS
   @DF-RHF iter   4:  -540.50415355603559   -2.10498e-05   8.94964e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.50415721888191   -3.66285e-06   6.30607e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.50415721888373   -1.81899e-12   6.35650e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.645846     2A    -15.644983     3A    -15.631126  
       4A    -11.446203     5A    -11.286886     6A     -7.589238  
       7A     -5.437798     8A     -5.437558     9A     -5.437178  
      10A     -2.132051    11A     -2.132021    12A     -2.131515  
      13A     -2.131298    14A     -2.131231    15A     -1.385967  
      16A     -1.249483    17A     -1.243713    18A     -0.992280  
      19A     -0.895749    20A     -0.830182    21A     -0.794911  
      22A     -0.753275    23A     -0.717920    24A     -0.714926  
      25A     -0.666402    26A     -0.646076    27A     -0.597019  
      28A     -0.577098    29A     -0.480995    30A     -0.443391  
      31A     -0.259118    32A     -0.257719    33A     -0.249323  

    Virtual:                                                              

      34A      0.034962    35A      0.059770    36A      0.062909  
      37A      0.087929    38A      0.088843    39A      0.093723  
      40A      0.096523    41A      0.103309    42A      0.107894  
      43A      0.133581    44A      0.152070    45A      0.158459  
      46A      0.163902    47A      0.179538    48A      0.185429  
      49A      0.189329    50A      0.199799    51A      0.210439  
      52A      0.219438    53A      0.238454    54A      0.242659  
      55A      0.246916    56A      0.258066    57A      0.266899  
      58A      0.274579    59A      0.282365    60A      0.284631  
      61A      0.289838    62A      0.295035    63A      0.303477  
      64A      0.304844    65A      0.313939    66A      0.316073  
      67A      0.321260    68A      0.328248    69A      0.334734  
      70A      0.346545    71A      0.350058    72A      0.361357  
      73A      0.370431    74A      0.379510    75A      0.384917  
      76A      0.395333    77A      0.400395    78A      0.413862  
      79A      0.421095    80A      0.426699    81A      0.432387  
      82A      0.438500    83A      0.440687    84A      0.451228  
      85A      0.455748    86A      0.460072    87A      0.478811  
      88A      0.488623    89A      0.494202    90A      0.497330  
      91A      0.509125    92A      0.515012    93A      0.516319  
      94A      0.536270    95A      0.538463    96A      0.547726  
      97A      0.549645    98A      0.558948    99A      0.563411  
     100A      0.565102   101A      0.577940   102A      0.585747  
     103A      0.594765   104A      0.599060   105A      0.605459  
     106A      0.622349   107A      0.640339   108A      0.649704  
     109A      0.665297   110A      0.671711   111A      0.682078  
     112A      0.691067   113A      0.700708   114A      0.725439  
     115A      0.740515   116A      0.743500   117A      0.751749  
     118A      0.771576   119A      0.775411   120A      0.786140  
     121A      0.811725   122A      0.818045   123A      0.845175  
     124A      0.849329   125A      0.869106   126A      0.885636  
     127A      0.898581   128A      0.916710   129A      0.922609  
     130A      0.937854   131A      0.940841   132A      0.952908  
     133A      0.961597   134A      0.980276   135A      0.988674  
     136A      1.018227   137A      1.035712   138A      1.046594  
     139A      1.061755   140A      1.065655   141A      1.087166  
     142A      1.100981   143A      1.109130   144A      1.130317  
     145A      1.134928   146A      1.150852   147A      1.157210  
     148A      1.178029   149A      1.200221   150A      1.226586  
     151A      1.227959   152A      1.255136   153A      1.262641  
     154A      1.276130   155A      1.286031   156A      1.292398  
     157A      1.305027   158A      1.314169   159A      1.324951  
     160A      1.332940   161A      1.348630   162A      1.367597  
     163A      1.375459   164A      1.398821   165A      1.411644  
     166A      1.423603   167A      1.448111   168A      1.462426  
     169A      1.480361   170A      1.493883   171A      1.508402  
     172A      1.521050   173A      1.531138   174A      1.541448  
     175A      1.555430   176A      1.586424   177A      1.589122  
     178A      1.611863   179A      1.634455   180A      1.647523  
     181A      1.678023   182A      1.685613   183A      1.715746  
     184A      1.732626   185A      1.748045   186A      1.768862  
     187A      1.780760   188A      1.784229   189A      1.811376  
     190A      1.827231   191A      1.859852   192A      1.873736  
     193A      1.890816   194A      1.949151   195A      1.962673  
     196A      1.974353   197A      2.002741   198A      2.040500  
     199A      2.063793   200A      2.065023   201A      2.077235  
     202A      2.102131   203A      2.131071   204A      2.144190  
     205A      2.147123   206A      2.160190   207A      2.190935  
     208A      2.224889   209A      2.242438   210A      2.254772  
     211A      2.405618   212A      2.430420   213A      2.501384  
     214A      2.541922   215A      2.568164   216A      2.588956  
     217A      2.686551   218A      2.801745   219A      2.812215  
     220A      2.826285   221A      2.882557   222A      2.917427  
     223A      2.957603   224A      2.977237   225A      3.030905  
     226A      3.053224   227A      3.083291   228A      3.122018  
     229A      3.135696   230A      3.157678   231A      3.169622  
     232A      3.181106   233A      3.192570   234A      3.220893  
     235A      3.236094   236A      3.300984   237A      3.323770  
     238A      3.340827   239A      3.366568   240A      3.382115  
     241A      3.391255   242A      3.413950   243A      3.428993  
     244A      3.435773   245A      3.440119   246A      3.458508  
     247A      3.469515   248A      3.485487   249A      3.498141  
     250A      3.507513   251A      3.533348   252A      3.563328  
     253A      3.582944   254A      3.596202   255A      3.639857  
     256A      3.644561   257A      3.647188   258A      3.668243  
     259A      3.679175   260A      3.688064   261A      3.704768  
     262A      3.717390   263A      3.732363   264A      3.752852  
     265A      3.756554   266A      3.777887   267A      3.801476  
     268A      3.807798   269A      3.817624   270A      3.841034  
     271A      3.862006   272A      3.875180   273A      3.906542  
     274A      3.955199   275A      3.972389   276A      3.984770  
     277A      4.048796   278A      4.081421   279A      4.084916  
     280A      4.111960   281A      4.121620   282A      4.179534  
     283A      4.185564   284A      4.208425   285A      4.250479  
     286A      4.259726   287A      4.285096   288A      4.315868  
     289A      4.336043   290A      4.351031   291A      4.358216  
     292A      4.372292   293A      4.389234   294A      4.397096  
     295A      4.419374   296A      4.445170   297A      4.455441  
     298A      4.479949   299A      4.506432   300A      4.510207  
     301A      4.573174   302A      4.585519   303A      4.592271  
     304A      4.616140   305A      4.645914   306A      4.660372  
     307A      4.689947   308A      4.717106   309A      4.742328  
     310A      4.761290   311A      4.787781   312A      4.848908  
     313A      4.869288   314A      4.971082   315A      5.012853  
     316A      5.068742   317A      5.085272   318A      5.092002  
     319A      5.104403   320A      5.120056   321A      5.139611  
     322A      5.146426   323A      5.177335   324A      5.181725  
     325A      5.222007   326A      5.227057   327A      5.263393  
     328A      5.304423   329A      5.361654   330A      5.389379  
     331A      5.422537   332A      5.433042   333A      5.486063  
     334A      5.543478   335A      5.553947   336A      5.564604  
     337A      5.617876   338A      5.647779   339A      5.674325  
     340A      5.709567   341A      5.720800   342A      5.739387  
     343A      5.774320   344A      5.794134   345A      5.828804  
     346A      5.891335   347A      5.934945   348A      5.957919  
     349A      5.977024   350A      6.022395   351A      6.036457  
     352A      6.037922   353A      6.088813   354A      6.143166  
     355A      6.162404   356A      6.182846   357A      6.236874  
     358A      6.268743   359A      6.309237   360A      6.328100  
     361A      6.465544   362A      6.595093   363A      6.749800  
     364A      6.885385   365A      6.959468   366A      7.123271  
     367A      7.195437   368A      7.276579   369A      7.306223  
     370A      7.466654   371A     24.567553   372A     24.914397  
     373A     34.170731   374A     34.247372   375A     34.670062  
     376A     35.445726   377A     35.491404   378A     35.719340  
     379A     43.841934   380A    118.884117  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.50415721888373

   => Energetics <=

    Nuclear Repulsion Energy =            352.3109043575482247
    One-Electron Energy =               -1549.6891659408720443
    Two-Electron Energy =                 656.8741043644400861
    Total Energy =                       -540.5041572188837335



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:    33.1044      Y:   -29.4682      Z:  -137.0051

  Electronic Dipole Moment: [e a0]
     X:   -34.2164      Y:    31.0035      Z:   141.5709

  Dipole Moment: [e a0]
     X:    -1.1120      Y:     1.5353      Z:     4.5658     Total:     4.9437

  Dipole Moment: [D]
     X:    -2.8265      Y:     3.9024      Z:    11.6050     Total:    12.5656


*** tstop() called on g1 at Wed Mar 13 12:56:32 2019
Module time:
	user time   =     112.59 seconds =       1.88 minutes
	system time =       1.13 seconds =       0.02 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =    3563.86 seconds =      59.40 minutes
	system time =      36.15 seconds =       0.60 minutes
	total time  =       1177 seconds =      19.62 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:56:32 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.5041572188837335 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4632742197291831 [Eh]
	 Opposite-Spin Energy      =      -1.2037648978330133 [Eh]
	 Correlation Energy        =      -1.6670391175621964 [Eh]
	 Total Energy              =    -542.1711963364459734 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1544247399097277 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4445178773996159 [Eh]
	 SCS Correlation Energy    =      -1.5989426173093437 [Eh]
	 SCS Total Energy          =    -542.1030998361931097 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:56:37 2019
Module time:
	user time   =      14.11 seconds =       0.24 minutes
	system time =       0.48 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3577.97 seconds =      59.63 minutes
	system time =      36.63 seconds =       0.61 minutes
	total time  =       1182 seconds =      19.70 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17119633644597)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.052807782679        0.000000000000        0.000000000000
        2     -542.171196336446      -74.289942180181      -74.289942180181

   => 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   -74.289942
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 12:56:37 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09902  B =      0.01284  C =      0.01217 [cm^-1]
  Rotational constants: A =   2968.60484  B =    384.98495  C =    364.93571 [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        136     136       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 2.6785060780E-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:   -30.97061729889589   -3.09706e+01   2.06188e-01 
   @DF-RHF iter   1:  -175.76963962448676   -1.44799e+02   2.13623e-01 
   @DF-RHF iter   2:  -290.02746246044524   -1.14258e+02   1.21095e-01 DIIS
   @DF-RHF iter   3:  -295.20181424855230   -5.17435e+00   2.54355e-02 DIIS
   @DF-RHF iter   4:  -296.67252449880766   -1.47071e+00   6.27247e-03 DIIS
   @DF-RHF iter   5:  -296.72525548293549   -5.27310e-02   1.11027e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72842383257398   -3.16835e-03   2.29058e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72842919615806   -5.36358e-06   6.63187e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72842919620695   -4.88853e-11   4.83913e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.442006     2A     -5.290579     3A     -5.290279  
       4A     -5.290235     5A     -1.984115     6A     -1.984022  
       7A     -1.983979     8A     -1.983674     9A     -1.983671  
      10A     -0.587656    11A     -0.108760    12A     -0.108544  
      13A     -0.107724  

    Virtual:                                                              

      14A      0.226883    15A      0.261504    16A      0.288116  
      17A      0.344493    18A      0.354999    19A      0.395246  
      20A      0.415412    21A      0.453419    22A      0.464343  
      23A      0.529596    24A      0.542278    25A      0.612623  
      26A      0.635959    27A      0.654913    28A      0.668463  
      29A      0.709978    30A      0.733714    31A      0.739197  
      32A      0.777439    33A      0.793978    34A      0.824670  
      35A      0.838214    36A      0.844514    37A      0.871771  
      38A      0.877504    39A      0.887027    40A      0.900819  
      41A      0.910805    42A      0.930482    43A      0.993984  
      44A      1.038945    45A      1.056219    46A      1.089983  
      47A      1.127020    48A      1.189781    49A      1.242229  
      50A      1.267299    51A      1.389488    52A      1.456130  
      53A      1.715403    54A      1.729729    55A      1.802095  
      56A      1.807986    57A      1.879269    58A      1.898961  
      59A      1.940526    60A      2.020268    61A      2.089953  
      62A      2.122939    63A      2.163904    64A      2.175245  
      65A      2.201588    66A      2.249778    67A      2.319614  
      68A      2.326776    69A      2.344002    70A      2.356700  
      71A      2.371937    72A      2.402644    73A      2.411436  
      74A      2.465270    75A      2.472006    76A      2.488329  
      77A      2.534258    78A      2.582290    79A      2.636868  
      80A      2.728690    81A      2.772516    82A      2.795209  
      83A      2.854872    84A      2.907106    85A      2.995736  
      86A      2.999504    87A      3.021742    88A      3.078988  
      89A      3.111722    90A      3.185021    91A      3.269087  
      92A      3.309045    93A      3.334123    94A      3.377174  
      95A      3.394522    96A      3.503991    97A      3.579100  
      98A      3.608841    99A      3.651413   100A      3.734094  
     101A      4.037186   102A      4.047107   103A      4.065838  
     104A      4.141844   105A      4.194341   106A      4.206218  
     107A      4.244224   108A      4.384188   109A      4.392958  
     110A      4.410005   111A      4.489531   112A      4.497185  
     113A      4.537555   114A      4.598884   115A      4.753169  
     116A      4.893256   117A      5.014545   118A      5.132840  
     119A      5.176589   120A      5.330318   121A      5.359455  
     122A      5.544480   123A      5.973152   124A      6.305068  
     125A      6.323802   126A      6.426239   127A      6.472730  
     128A     19.461663   129A     19.489921   130A     19.578520  
     131A     19.644799   132A     19.838705   133A     26.824752  
     134A     26.963443   135A     27.039982   136A     56.761230  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72842919620695

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.1663731014518817
    Two-Electron Energy =                 228.4379439052449641
    Total Energy =                       -296.7284291962068892


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09902  B =      0.01284  C =      0.01217 [cm^-1]
  Rotational constants: A =   2968.60484  B =    384.98495  C =    364.93571 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2891539550E-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:  -296.73291710924536   -2.96733e+02   8.04597e-04 
   @DF-RHF iter   1:  -296.74253295961779   -9.61585e-03   1.09430e-04 
   @DF-RHF iter   2:  -296.74344341039443   -9.10451e-04   3.54714e-05 DIIS
   @DF-RHF iter   3:  -296.74357233913116   -1.28929e-04   1.09665e-05 DIIS
   @DF-RHF iter   4:  -296.74357773361521   -5.39448e-06   3.53646e-06 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74357862198764   -8.88372e-07   3.38496e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357862198855   -9.09495e-13   3.09808e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464624     2A     -5.312808     3A     -5.312807  
       4A     -5.312806     5A     -2.006706     6A     -2.006704  
       7A     -2.006704     8A     -2.006701     9A     -2.006700  
      10A     -0.607678    11A     -0.126068    12A     -0.126055  
      13A     -0.126031  

    Virtual:                                                              

      14A      0.150011    15A      0.170470    16A      0.172362  
      17A      0.177363    18A      0.189611    19A      0.203511  
      20A      0.213300    21A      0.237369    22A      0.239373  
      23A      0.274931    24A      0.282610    25A      0.293995  
      26A      0.303211    27A      0.309165    28A      0.317511  
      29A      0.330508    30A      0.337897    31A      0.341965  
      32A      0.362549    33A      0.373366    34A      0.381794  
      35A      0.382876    36A      0.386905    37A      0.398733  
      38A      0.404358    39A      0.407900    40A      0.412849  
      41A      0.416926    42A      0.429515    43A      0.436086  
      44A      0.439909    45A      0.442298    46A      0.455900  
      47A      0.458905    48A      0.481997    49A      0.483998  
      50A      0.492946    51A      0.502505    52A      0.506392  
      53A      0.514249    54A      0.533525    55A      0.536927  
      56A      0.547678    57A      0.557579    58A      0.565339  
      59A      0.575846    60A      0.586174    61A      0.591839  
      62A      0.599859    63A      0.606569    64A      0.609732  
      65A      0.617412    66A      0.628329    67A      0.631893  
      68A      0.635789    69A      0.660332    70A      0.667632  
      71A      0.675170    72A      0.682707    73A      0.699198  
      74A      0.718950    75A      0.720558    76A      0.726200  
      77A      0.731792    78A      0.742857    79A      0.758397  
      80A      0.762071    81A      0.763534    82A      0.783546  
      83A      0.791191    84A      0.811506    85A      0.815488  
      86A      0.819491    87A      0.822076    88A      0.832274  
      89A      0.841293    90A      0.853033    91A      0.858983  
      92A      0.875201    93A      0.884413    94A      0.902166  
      95A      0.907479    96A      0.917902    97A      0.924411  
      98A      0.935772    99A      0.953563   100A      0.958498  
     101A      0.986731   102A      0.999636   103A      1.010381  
     104A      1.017317   105A      1.029712   106A      1.045673  
     107A      1.067793   108A      1.074530   109A      1.083750  
     110A      1.120329   111A      1.133094   112A      1.169651  
     113A      1.182403   114A      1.229528   115A      1.260308  
     116A      1.291147   117A      1.357567   118A      1.384463  
     119A      1.387277   120A      1.400723   121A      1.404563  
     122A      1.408857   123A      1.412742   124A      1.431465  
     125A      1.441549   126A      1.443852   127A      1.468295  
     128A      1.483402   129A      1.492388   130A      1.519523  
     131A      1.524216   132A      1.535108   133A      1.542950  
     134A      1.554576   135A      1.567147   136A      1.570525  
     137A      1.579636   138A      1.596650   139A      1.609278  
     140A      1.639723   141A      1.654434   142A      1.655298  
     143A      1.663445   144A      1.687372   145A      1.690169  
     146A      1.702332   147A      1.711446   148A      1.718917  
     149A      1.725572   150A      1.746442   151A      1.758519  
     152A      1.764193   153A      1.775771   154A      1.789475  
     155A      1.804372   156A      1.820532   157A      1.827232  
     158A      1.849436   159A      1.873676   160A      1.887391  
     161A      1.894193   162A      1.909482   163A      1.923348  
     164A      1.931449   165A      1.948138   166A      1.970318  
     167A      1.982888   168A      1.998844   169A      2.023285  
     170A      2.058627   171A      2.079093   172A      2.085828  
     173A      2.103554   174A      2.116892   175A      2.134653  
     176A      2.152473   177A      2.177097   178A      2.204510  
     179A      2.215256   180A      2.232092   181A      2.261432  
     182A      2.270066   183A      2.286465   184A      2.314325  
     185A      2.348228   186A      2.384534   187A      2.431193  
     188A      2.460664   189A      2.533422   190A      2.542111  
     191A      2.562393   192A      2.584463   193A      2.620086  
     194A      2.642859   195A      2.668562   196A      2.749651  
     197A      2.779448   198A      2.838831   199A      2.864016  
     200A      2.946945   201A      3.000378   202A      3.056339  
     203A      3.193823   204A      3.231242   205A      3.260765  
     206A      3.373084   207A      3.388582   208A      3.586748  
     209A      3.651235   210A      3.762004   211A      3.764403  
     212A      3.781620   213A      3.794761   214A      3.806901  
     215A      3.813748   216A      3.828999   217A      3.855796  
     218A      3.875638   219A      3.911459   220A      3.917447  
     221A      3.963801   222A      3.975864   223A      3.996280  
     224A      4.004989   225A      4.045936   226A      4.069938  
     227A      4.085825   228A      4.111691   229A      4.135470  
     230A      4.181707   231A      4.193941   232A      4.211355  
     233A      4.227407   234A      4.270107   235A      4.290457  
     236A      4.348606   237A      4.368672   238A      4.380954  
     239A      4.398882   240A      4.414248   241A      4.458594  
     242A      4.481927   243A      4.513541   244A      4.534752  
     245A      4.550971   246A      4.562236   247A      4.598391  
     248A      4.637158   249A      4.658349   250A      4.696730  
     251A      4.709845   252A      4.737432   253A      4.752401  
     254A      4.757063   255A      4.777970   256A      4.792844  
     257A      4.813078   258A      4.834066   259A      4.837799  
     260A      4.848262   261A      4.855054   262A      4.888566  
     263A      4.901056   264A      4.918683   265A      4.931431  
     266A      4.940228   267A      4.948472   268A      4.971408  
     269A      4.983125   270A      5.000859   271A      5.003674  
     272A      5.012079   273A      5.018656   274A      5.027085  
     275A      5.043043   276A      5.060182   277A      5.064587  
     278A      5.091234   279A      5.106849   280A      5.109361  
     281A      5.153040   282A      5.159222   283A      5.181946  
     284A      5.202917   285A      5.237651   286A      5.238881  
     287A      5.261710   288A      5.321629   289A      5.339298  
     290A      5.373821   291A      5.406795   292A      5.436470  
     293A      5.462092   294A      5.475663   295A      5.530846  
     296A      5.550428   297A      5.579354   298A      5.627467  
     299A      5.637562   300A      5.653350   301A      5.705660  
     302A      5.775206   303A      5.876861   304A      5.928115  
     305A      5.949624   306A      6.002422   307A      6.023427  
     308A      6.092196   309A      6.134870   310A      6.192013  
     311A      6.297335   312A      6.314773   313A      6.330232  
     314A      6.426413   315A      6.455158   316A      6.470265  
     317A      6.535381   318A      6.560290   319A      6.576572  
     320A      6.616650   321A      6.640652   322A      6.689066  
     323A      6.737479   324A      6.847870   325A      6.864103  
     326A      6.899217   327A      6.902158   328A      7.036327  
     329A      7.076180   330A      7.191965   331A      7.223748  
     332A      7.235682   333A      7.340303   334A      7.387125  
     335A      7.411893   336A      7.464077   337A      7.502133  
     338A      7.514651   339A      7.557532   340A      7.603858  
     341A      7.656178   342A      7.668308   343A      7.699478  
     344A      7.760981   345A      7.894810   346A      7.933628  
     347A      8.015726   348A      8.045044   349A      8.065883  
     350A      8.145271   351A      8.195195   352A      8.261773  
     353A      8.438297   354A      8.461656   355A      8.762459  
     356A      8.808797   357A      8.904704   358A      8.946469  
     359A      9.029197   360A      9.511087   361A      9.546738  
     362A      9.603100   363A      9.695757   364A      9.891584  
     365A      9.941346   366A     11.601788   367A     11.771607  
     368A     15.036886   369A     15.090740   370A     15.436604  
     371A     35.559890   372A     35.601539   373A     35.822423  
     374A     43.944953   375A     67.474276   376A     67.692930  
     377A     94.785719   378A     94.885126   379A     95.320442  
     380A    119.002514  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357862198855

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6423728109574540
    Two-Electron Energy =                 227.8987941889689068
    Total Energy =                       -296.7435786219885472



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:    33.1044      Y:   -29.4682      Z:  -141.7295

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6473      Z:   147.3987

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1791      Z:     5.6693     Total:     5.9401

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9969      Z:    14.4099     Total:    15.0982


*** tstop() called on g1 at Wed Mar 13 12:57:09 2019
Module time:
	user time   =      86.43 seconds =       1.44 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    3664.85 seconds =      61.08 minutes
	system time =      37.16 seconds =       0.62 minutes
	total time  =       1214 seconds =      20.23 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:57:09 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435786219885472 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2131818872678751 [Eh]
	 Opposite-Spin Energy      =      -0.3848502009927463 [Eh]
	 Correlation Energy        =      -0.5980320882606214 [Eh]
	 Total Energy              =    -297.3416107102491424 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0710606290892917 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4618202411912956 [Eh]
	 SCS Correlation Energy    =      -0.5328808702805873 [Eh]
	 SCS Total Energy          =    -297.2764594922691117 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:57:12 2019
Module time:
	user time   =       9.55 seconds =       0.16 minutes
	system time =       0.25 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    3674.40 seconds =      61.24 minutes
	system time =      37.41 seconds =       0.62 minutes
	total time  =       1217 seconds =      20.28 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34161071024914)

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


*** tstart() called on g1
*** at Wed Mar 13 12:57:12 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09902  B =      0.01284  C =      0.01217 [cm^-1]
  Rotational constants: A =   2968.60484  B =    384.98495  C =    364.93571 [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        136     136       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 2.6785060780E-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:  -241.09093507886266   -2.41091e+02   6.45356e-02 
   @DF-RHF iter   1:  -243.23004574702088   -2.13911e+00   8.12872e-03 
   @DF-RHF iter   2:  -243.36151843822427   -1.31473e-01   3.34134e-03 DIIS
   @DF-RHF iter   3:  -243.38551613868535   -2.39977e-02   7.95399e-04 DIIS
   @DF-RHF iter   4:  -243.38779165212495   -2.27551e-03   1.99134e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38796805493968   -1.76403e-04   6.41462e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38796805675645   -1.81677e-09   3.45677e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794326     2A    -15.792742     3A    -15.792305  
       4A    -11.601466     5A    -11.447653     6A     -1.525814  
       7A     -1.390161     8A     -1.376054     9A     -1.136266  
      10A     -1.038163    11A     -0.980286    12A     -0.940924  
      13A     -0.865508    14A     -0.861907    15A     -0.828174  
      16A     -0.801521    17A     -0.746941    18A     -0.727956  
      19A     -0.624107    20A     -0.594576  

    Virtual:                                                              

      21A     -0.018766    22A      0.004948    23A      0.019225  
      24A      0.022837    25A      0.047140    26A      0.056091  
      27A      0.082343    28A      0.111410    29A      0.117724  
      30A      0.123445    31A      0.136301    32A      0.159354  
      33A      0.170052    34A      0.214216    35A      0.270239  
      36A      0.319589    37A      0.326182    38A      0.375182  
      39A      0.491742    40A      0.516064    41A      0.523619  
      42A      0.552640    43A      0.564584    44A      0.573104  
      45A      0.605438    46A      0.696506    47A      0.708324  
      48A      0.722429    49A      0.723850    50A      0.742615  
      51A      0.778109    52A      0.784495    53A      0.810899  
      54A      0.817393    55A      0.850004    56A      0.865506  
      57A      0.885007    58A      0.896679    59A      0.912725  
      60A      0.940783    61A      0.950384    62A      0.961851  
      63A      0.978180    64A      1.039176    65A      1.065380  
      66A      1.082379    67A      1.119769    68A      1.127211  
      69A      1.149795    70A      1.207462    71A      1.238177  
      72A      1.290272    73A      1.293896    74A      1.300551  
      75A      1.311321    76A      1.381706    77A      1.401361  
      78A      1.453790    79A      1.472273    80A      1.528228  
      81A      1.628109    82A      1.682862    83A      1.746100  
      84A      1.787411    85A      1.858604    86A      1.893956  
      87A      1.906863    88A      1.931322    89A      1.943868  
      90A      1.957677    91A      1.983806    92A      2.004351  
      93A      2.023482    94A      2.084162    95A      2.097986  
      96A      2.116638    97A      2.176399    98A      2.271545  
      99A      2.337170   100A      2.419476   101A      2.429958  
     102A      2.436789   103A      2.504484   104A      2.563187  
     105A      2.606039   106A      2.629833   107A      2.653009  
     108A      2.686753   109A      2.778964   110A      2.805983  
     111A      2.932472   112A      2.972614   113A      3.069767  
     114A      3.119588   115A      3.148838   116A      3.167494  
     117A      3.193605   118A      3.258110   119A      3.340300  
     120A      3.386352   121A      3.420233   122A      3.810955  
     123A      3.877821   124A      7.717089   125A      7.728025  
     126A      7.781998   127A      9.210820   128A     10.138082  
     129A     10.141404   130A     10.166956   131A     10.199290  
     132A     10.239089   133A     53.988258   134A     54.036149  
     135A     54.284870   136A    128.501354  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38796805675645

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9282960169634862
    Two-Electron Energy =                 266.0972960758796830
    Total Energy =                       -243.3879680567564492


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09902  B =      0.01284  C =      0.01217 [cm^-1]
  Rotational constants: A =   2968.60484  B =    384.98495  C =    364.93571 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2891539550E-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:  -243.52221431017000   -2.43522e+02   1.00192e-02 
   @DF-RHF iter   1:  -243.66295433397630   -1.40740e-01   3.16443e-04 
   @DF-RHF iter   2:  -243.66386341444633   -9.09080e-04   5.60173e-05 DIIS
   @DF-RHF iter   3:  -243.66392492417987   -6.15097e-05   2.08489e-05 DIIS
   @DF-RHF iter   4:  -243.66393430640767   -9.38223e-06   5.15859e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66393526087086   -9.54463e-07   1.11304e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66393526087086    0.00000e+00   4.82988e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789460     2A    -15.789425     3A    -15.787238  
       4A    -11.595772     5A    -11.440119     6A     -1.535211  
       7A     -1.400462     8A     -1.387162     9A     -1.142970  
      10A     -1.042004    11A     -0.976968    12A     -0.938360  
      13A     -0.861703    14A     -0.858992    15A     -0.826245  
      16A     -0.797584    17A     -0.745554    18A     -0.727183  
      19A     -0.622295    20A     -0.592868  

    Virtual:                                                              

      21A     -0.082107    22A     -0.063492    23A     -0.056621  
      24A     -0.048770    25A     -0.027448    26A     -0.022669  
      27A     -0.019462    28A     -0.014853    29A     -0.008972  
      30A     -0.000682    31A      0.007817    32A      0.035742  
      33A      0.045540    34A      0.049021    35A      0.053707  
      36A      0.059961    37A      0.070537    38A      0.075068  
      39A      0.079523    40A      0.088177    41A      0.094878  
      42A      0.105174    43A      0.112531    44A      0.125295  
      45A      0.133750    46A      0.135342    47A      0.141170  
      48A      0.148562    49A      0.155769    50A      0.165469  
      51A      0.167444    52A      0.174358    53A      0.182513  
      54A      0.188697    55A      0.193918    56A      0.199957  
      57A      0.207005    58A      0.217648    59A      0.220799  
      60A      0.228517    61A      0.233285    62A      0.238929  
      63A      0.253986    64A      0.261349    65A      0.267326  
      66A      0.279882    67A      0.280837    68A      0.290504  
      69A      0.294966    70A      0.300348    71A      0.310252  
      72A      0.317809    73A      0.323212    74A      0.326103  
      75A      0.335833    76A      0.337729    77A      0.350290  
      78A      0.358436    79A      0.368929    80A      0.375139  
      81A      0.391738    82A      0.406698    83A      0.407438  
      84A      0.413324    85A      0.418666    86A      0.430656  
      87A      0.431517    88A      0.439732    89A      0.451654  
      90A      0.456876    91A      0.462463    92A      0.473439  
      93A      0.477440    94A      0.492449    95A      0.513647  
      96A      0.525371    97A      0.537047    98A      0.548493  
      99A      0.557919   100A      0.559788   101A      0.571233  
     102A      0.608804   103A      0.617574   104A      0.626633  
     105A      0.640604   106A      0.650695   107A      0.656254  
     108A      0.665896   109A      0.675794   110A      0.686242  
     111A      0.690288   112A      0.705360   113A      0.713684  
     114A      0.724293   115A      0.733970   116A      0.739738  
     117A      0.752770   118A      0.774376   119A      0.789187  
     120A      0.792488   121A      0.811245   122A      0.824345  
     123A      0.833896   124A      0.850282   125A      0.862406  
     126A      0.885511   127A      0.886607   128A      0.913570  
     129A      0.919027   130A      0.946097   131A      0.958629  
     132A      0.965905   133A      0.975382   134A      1.004780  
     135A      1.008273   136A      1.020023   137A      1.036879  
     138A      1.060873   139A      1.072613   140A      1.089520  
     141A      1.102981   142A      1.128680   143A      1.141892  
     144A      1.160890   145A      1.179304   146A      1.190373  
     147A      1.204059   148A      1.212592   149A      1.218946  
     150A      1.227000   151A      1.278608   152A      1.294265  
     153A      1.303745   154A      1.326320   155A      1.342578  
     156A      1.352899   157A      1.375794   158A      1.384724  
     159A      1.402210   160A      1.437396   161A      1.446625  
     162A      1.470578   163A      1.495408   164A      1.508308  
     165A      1.531297   166A      1.555815   167A      1.579383  
     168A      1.603104   169A      1.629805   170A      1.637461  
     171A      1.651918   172A      1.667000   173A      1.706621  
     174A      1.729114   175A      1.744393   176A      1.821976  
     177A      1.858481   178A      1.868011   179A      1.870370  
     180A      1.886372   181A      1.893636   182A      1.912432  
     183A      1.922296   184A      1.934834   185A      1.937616  
     186A      1.958604   187A      1.977730   188A      1.987951  
     189A      2.011396   190A      2.016744   191A      2.038372  
     192A      2.079649   193A      2.112795   194A      2.119722  
     195A      2.147170   196A      2.204439   197A      2.221427  
     198A      2.228411   199A      2.281397   200A      2.290705  
     201A      2.310264   202A      2.319507   203A      2.352489  
     204A      2.400625   205A      2.433740   206A      2.446859  
     207A      2.469609   208A      2.538781   209A      2.665095  
     210A      2.676385   211A      2.701659   212A      2.744922  
     213A      2.790914   214A      2.819871   215A      2.840501  
     216A      2.891872   217A      2.907824   218A      2.939975  
     219A      2.977868   220A      2.990734   221A      3.009186  
     222A      3.023864   223A      3.039790   224A      3.049678  
     225A      3.075951   226A      3.096950   227A      3.154843  
     228A      3.179301   229A      3.194731   230A      3.224596  
     231A      3.243156   232A      3.250499   233A      3.269625  
     234A      3.293044   235A      3.297579   236A      3.301831  
     237A      3.312161   238A      3.328668   239A      3.342642  
     240A      3.359654   241A      3.366686   242A      3.410808  
     243A      3.421455   244A      3.443561   245A      3.479316  
     246A      3.511752   247A      3.528850   248A      3.547939  
     249A      3.567926   250A      3.596735   251A      3.609061  
     252A      3.642498   253A      3.654181   254A      3.672218  
     255A      3.676945   256A      3.697476   257A      3.747322  
     258A      3.787275   259A      3.803582   260A      3.833989  
     261A      3.894065   262A      3.932984   263A      3.935879  
     264A      3.961885   265A      3.972504   266A      4.029499  
     267A      4.040545   268A      4.058069   269A      4.101751  
     270A      4.114737   271A      4.135544   272A      4.156316  
     273A      4.189221   274A      4.202892   275A      4.211435  
     276A      4.228432   277A      4.236846   278A      4.242116  
     279A      4.264415   280A      4.278783   281A      4.295382  
     282A      4.314506   283A      4.347866   284A      4.357691  
     285A      4.367192   286A      4.425836   287A      4.440420  
     288A      4.445634   289A      4.466795   290A      4.493758  
     291A      4.515491   292A      4.548597   293A      4.570818  
     294A      4.593566   295A      4.613485   296A      4.638148  
     297A      4.696290   298A      4.723384   299A      4.826330  
     300A      4.877424   301A      4.922130   302A      4.944587  
     303A      4.950614   304A      4.968661   305A      4.984841  
     306A      4.996518   307A      5.024119   308A      5.033025  
     309A      5.066714   310A      5.078626   311A      5.117365  
     312A      5.154817   313A      5.208330   314A      5.244143  
     315A      5.274335   316A      5.282510   317A      5.339149  
     318A      5.395929   319A      5.401805   320A      5.415131  
     321A      5.464840   322A      5.499884   323A      5.521426  
     324A      5.561537   325A      5.574023   326A      5.586236  
     327A      5.620739   328A      5.642555   329A      5.679469  
     330A      5.747566   331A      5.786046   332A      5.814321  
     333A      5.827593   334A      5.870580   335A      5.884451  
     336A      5.890991   337A      5.944982   338A      5.992325  
     339A      6.015449   340A      6.036008   341A      6.088457  
     342A      6.118179   343A      6.160926   344A      6.175561  
     345A      6.319079   346A      6.443954   347A      6.602907  
     348A      6.739359   349A      6.815595   350A      6.978734  
     351A      7.052370   352A      7.128887   353A      7.163652  
     354A      7.320133   355A     10.063174   356A     10.074303  
     357A     10.075158   358A     10.089230   359A     10.096401  
     360A     10.110185   361A     10.142762   362A     10.174838  
     363A     10.207613   364A     10.463289   365A     12.578523  
     366A     12.584482   367A     12.646273   368A     12.673795  
     369A     12.681125   370A     17.093116   371A     24.417140  
     372A     24.759271   373A     34.025633   374A     34.094001  
     375A     34.521196   376A     84.069872   377A     84.118888  
     378A     84.373743   379A     88.317687   380A    289.051134  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66393526087086

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4987855883119892
    Two-Electron Energy =                 266.3918184431137774
    Total Energy =                       -243.6639352608708577



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:     0.5626      Z:    -0.0006

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5626      Z:    -0.0006     Total:     0.5627

  Dipole Moment: [D]
     X:     0.0249      Y:     1.4300      Z:    -0.0016     Total:     1.4302


*** tstop() called on g1 at Wed Mar 13 12:57:43 2019
Module time:
	user time   =      96.47 seconds =       1.61 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =    3770.88 seconds =      62.85 minutes
	system time =      38.17 seconds =       0.64 minutes
	total time  =       1248 seconds =      20.80 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:57:43 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639352608708577 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2394040075917140 [Eh]
	 Opposite-Spin Energy      =      -0.8071648288799497 [Eh]
	 Correlation Energy        =      -1.0465688364716637 [Eh]
	 Total Energy              =    -244.7105040973425218 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0798013358639047 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9685977946559395 [Eh]
	 SCS Correlation Energy    =      -1.0483991305198441 [Eh]
	 SCS Total Energy          =    -244.7123343913906979 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:57:47 2019
Module time:
	user time   =      10.69 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    3781.57 seconds =      63.03 minutes
	system time =      38.51 seconds =       0.64 minutes
	total time  =       1252 seconds =      20.87 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71050409734252)

   ==> 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 12:57:47 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09902  B =      0.01284  C =      0.01217 [cm^-1]
  Rotational constants: A =   2968.60484  B =    384.98495  C =    364.93571 [MHz]
  Nuclear repulsion =  348.249181445414138

  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        136     136       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 2.6785060780E-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:  -288.43106031704315   -2.88431e+02   2.09236e-01 
   @DF-RHF iter   1:  -433.55787513175079   -1.45127e+02   1.94544e-01 
   @DF-RHF iter   2:  -443.12671373222764   -9.56884e+00   1.66116e-01 DIIS
   @DF-RHF iter   3:  -511.00362254725229   -6.78769e+01   8.54954e-02 DIIS
   @DF-RHF iter   4:  -466.18048702739981    4.48231e+01   7.90222e-02 DIIS
   @DF-RHF iter   5:  -524.43104598234709   -5.82506e+01   4.54670e-02 DIIS
   @DF-RHF iter   6:  -539.37068843662996   -1.49396e+01   1.72766e-02 DIIS
   @DF-RHF iter   7:  -540.10016499424887   -7.29477e-01   7.46506e-03 DIIS
   @DF-RHF iter   8:  -540.20840771601297   -1.08243e-01   1.56715e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.22029827178972   -1.18906e-02   6.75309e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.22031083769025   -1.25659e-05   5.01220e-08 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.22031083770116   -1.09139e-11   3.48042e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.651163     2A    -15.650293     3A    -15.633611  
       4A    -11.452376     5A    -11.294613     6A     -7.569353  
       7A     -5.417945     8A     -5.417811     9A     -5.417661  
      10A     -2.111772    11A     -2.111758    12A     -2.111541  
      13A     -2.111407    14A     -2.111366    15A     -1.376212  
      16A     -1.238796    17A     -1.232890    18A     -0.985466  
      19A     -0.892399    20A     -0.833560    21A     -0.797822  
      22A     -0.733549    23A     -0.721813    24A     -0.718778  
      25A     -0.667406    26A     -0.649784    27A     -0.597888  
      28A     -0.577938    29A     -0.483518    30A     -0.443096  
      31A     -0.241686    32A     -0.240559    33A     -0.234978  

    Virtual:                                                              

      34A      0.115486    35A      0.152673    36A      0.158589  
      37A      0.162870    38A      0.185367    39A      0.208125  
      40A      0.244369    41A      0.257089    42A      0.285892  
      43A      0.330447    44A      0.379991    45A      0.455141  
      46A      0.465542    47A      0.510900    48A      0.550797  
      49A      0.629465    50A      0.631663    51A      0.647665  
      52A      0.661381    53A      0.668792    54A      0.686986  
      55A      0.693177    56A      0.707010    57A      0.713380  
      58A      0.730484    59A      0.750937    60A      0.756661  
      61A      0.770582    62A      0.816774    63A      0.845109  
      64A      0.865944    65A      0.884658    66A      0.901160  
      67A      0.913981    68A      0.929524    69A      0.943078  
      70A      0.971243    71A      0.977927    72A      1.005906  
      73A      1.027938    74A      1.034039    75A      1.084588  
      76A      1.162731    77A      1.202536    78A      1.265604  
      79A      1.325183    80A      1.369209    81A      1.384816  
      82A      1.429332    83A      1.437013    84A      1.445532  
      85A      1.526130    86A      1.547758    87A      1.592702  
      88A      1.611055    89A      1.673395    90A      1.775913  
      91A      1.832259    92A      1.884146    93A      1.924976  
      94A      2.001295    95A      2.043171    96A      2.052817  
      97A      2.072532    98A      2.085316    99A      2.101778  
     100A      2.130167   101A      2.149314   102A      2.167913  
     103A      2.233552   104A      2.243691   105A      2.264232  
     106A      2.323439   107A      2.416094   108A      2.486863  
     109A      2.557244   110A      2.574633   111A      2.585277  
     112A      2.652201   113A      2.711990   114A      2.753835  
     115A      2.774971   116A      2.796976   117A      2.829089  
     118A      2.930378   119A      2.956466   120A      3.081687  
     121A      3.121072   122A      3.219137   123A      3.272959  
     124A      3.300904   125A      3.314614   126A      3.338272  
     127A      3.403449   128A      3.481653   129A      3.526276  
     130A      3.570128   131A      3.958651   132A      4.022517  
     133A     19.336292   134A     19.363412   135A     19.503596  
     136A     56.634209  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22031083770116

   => Energetics <=

    Nuclear Repulsion Energy =            348.2491814454141377
    One-Electron Energy =               -1541.4773643977259781
    Two-Electron Energy =                 653.0078721146105636
    Total Energy =                       -540.2203108377011631


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09902  B =      0.01284  C =      0.01217 [cm^-1]
  Rotational constants: A =   2968.60484  B =    384.98495  C =    364.93571 [MHz]
  Nuclear repulsion =  348.249181445414138

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2891539550E-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:  -540.35917354595904   -5.40359e+02   1.00543e-02 
   @DF-RHF iter   1:  -540.50930029533743   -1.50127e-01   3.32580e-04 
   @DF-RHF iter   2:  -540.51088255159686   -1.58226e-03   6.63275e-05 DIIS
   @DF-RHF iter   3:  -540.51101885493745   -1.36303e-04   2.81156e-05 DIIS
   @DF-RHF iter   4:  -540.51103919894217   -2.03440e-05   8.70311e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51104271943348   -3.52049e-06   6.09577e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.51104271943518   -1.70530e-12   5.90357e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.647916     2A    -15.646917     3A    -15.633973  
       4A    -11.448504     5A    -11.289295     6A     -7.588670  
       7A     -5.437195     8A     -5.436994     9A     -5.436605  
      10A     -2.131396    11A     -2.131375    12A     -2.130888  
      13A     -2.130699    14A     -2.130625    15A     -1.387911  
      16A     -1.251325    17A     -1.245653    18A     -0.994220  
      19A     -0.897680    20A     -0.832159    21A     -0.796818  
      22A     -0.748842    23A     -0.719811    24A     -0.716921  
      25A     -0.669787    26A     -0.648198    27A     -0.598585  
      28A     -0.579103    29A     -0.482720    30A     -0.444035  
      31A     -0.257263    32A     -0.256291    33A     -0.251155  

    Virtual:                                                              

      34A      0.033956    35A      0.059254    36A      0.062509  
      37A      0.087509    38A      0.089184    39A      0.093626  
      40A      0.096874    41A      0.102635    42A      0.106842  
      43A      0.131906    44A      0.151049    45A      0.157490  
      46A      0.163042    47A      0.178179    48A      0.184456  
      49A      0.188171    50A      0.198480    51A      0.209664  
      52A      0.218157    53A      0.236991    54A      0.240241  
      55A      0.245421    56A      0.256589    57A      0.265399  
      58A      0.272127    59A      0.281446    60A      0.286159  
      61A      0.289420    62A      0.293859    63A      0.302735  
      64A      0.304325    65A      0.312734    66A      0.315194  
      67A      0.320604    68A      0.327838    69A      0.333872  
      70A      0.345285    71A      0.347882    72A      0.359434  
      73A      0.368706    74A      0.377651    75A      0.382668  
      76A      0.392778    77A      0.399692    78A      0.412580  
      79A      0.419548    80A      0.425170    81A      0.431466  
      82A      0.437339    83A      0.438587    84A      0.450360  
      85A      0.452962    86A      0.458763    87A      0.477456  
      88A      0.487889    89A      0.491232    90A      0.495852  
      91A      0.508646    92A      0.509878    93A      0.514196  
      94A      0.534808    95A      0.536860    96A      0.546636  
      97A      0.547832    98A      0.557378    99A      0.562114  
     100A      0.563764   101A      0.576047   102A      0.584048  
     103A      0.592841   104A      0.597138   105A      0.604029  
     106A      0.618730   107A      0.638204   108A      0.646245  
     109A      0.662522   110A      0.665948   111A      0.679267  
     112A      0.692045   113A      0.695260   114A      0.721706  
     115A      0.734663   116A      0.738538   117A      0.747729  
     118A      0.769279   119A      0.773984   120A      0.783582  
     121A      0.807361   122A      0.815717   123A      0.842529  
     124A      0.847659   125A      0.867946   126A      0.883356  
     127A      0.896845   128A      0.915621   129A      0.920177  
     130A      0.933073   131A      0.938351   132A      0.951266  
     133A      0.955525   134A      0.975854   135A      0.984867  
     136A      1.015763   137A      1.033966   138A      1.044367  
     139A      1.058127   140A      1.066339   141A      1.084496  
     142A      1.098628   143A      1.109868   144A      1.128607  
     145A      1.134282   146A      1.150200   147A      1.154852  
     148A      1.176016   149A      1.199725   150A      1.221487  
     151A      1.223769   152A      1.253099   153A      1.260716  
     154A      1.269544   155A      1.282799   156A      1.290813  
     157A      1.299553   158A      1.312390   159A      1.318048  
     160A      1.334224   161A      1.343081   162A      1.365934  
     163A      1.367054   164A      1.395298   165A      1.407044  
     166A      1.415359   167A      1.431711   168A      1.459012  
     169A      1.470765   170A      1.485590   171A      1.503066  
     172A      1.514182   173A      1.524344   174A      1.537111  
     175A      1.547924   176A      1.581824   177A      1.582738  
     178A      1.607861   179A      1.632521   180A      1.645318  
     181A      1.677001   182A      1.679928   183A      1.707143  
     184A      1.721991   185A      1.740017   186A      1.760858  
     187A      1.778757   188A      1.782364   189A      1.808050  
     190A      1.819598   191A      1.854372   192A      1.867823  
     193A      1.888415   194A      1.945829   195A      1.958009  
     196A      1.969466   197A      2.000328   198A      2.038668  
     199A      2.056768   200A      2.061759   201A      2.073506  
     202A      2.097314   203A      2.127914   204A      2.135923  
     205A      2.141365   206A      2.153119   207A      2.180717  
     208A      2.212883   209A      2.240202   210A      2.251860  
     211A      2.400235   212A      2.425097   213A      2.488190  
     214A      2.537026   215A      2.565051   216A      2.586428  
     217A      2.682722   218A      2.793429   219A      2.806131  
     220A      2.822811   221A      2.879901   222A      2.908467  
     223A      2.954684   224A      2.974542   225A      3.028026  
     226A      3.050574   227A      3.080748   228A      3.118454  
     229A      3.132837   230A      3.155508   231A      3.165925  
     232A      3.177785   233A      3.190357   234A      3.217643  
     235A      3.231287   236A      3.298234   237A      3.320789  
     238A      3.339079   239A      3.364881   240A      3.379552  
     241A      3.386611   242A      3.411337   243A      3.426003  
     244A      3.433279   245A      3.438260   246A      3.455912  
     247A      3.465107   248A      3.483119   249A      3.492740  
     250A      3.504719   251A      3.524523   252A      3.561477  
     253A      3.581082   254A      3.597175   255A      3.638606  
     256A      3.641180   257A      3.644042   258A      3.665932  
     259A      3.672623   260A      3.684598   261A      3.699976  
     262A      3.711443   263A      3.729040   264A      3.743315  
     265A      3.748861   266A      3.769888   267A      3.791150  
     268A      3.797398   269A      3.813013   270A      3.837299  
     271A      3.846124   272A      3.861646   273A      3.900500  
     274A      3.950054   275A      3.965642   276A      3.981194  
     277A      4.044046   278A      4.077516   279A      4.081795  
     280A      4.108666   281A      4.117521   282A      4.175248  
     283A      4.182533   284A      4.205320   285A      4.246325  
     286A      4.256194   287A      4.281581   288A      4.308679  
     289A      4.332877   290A      4.347327   291A      4.355928  
     292A      4.369716   293A      4.384382   294A      4.394879  
     295A      4.417005   296A      4.440112   297A      4.453570  
     298A      4.464131   299A      4.501494   300A      4.506935  
     301A      4.565176   302A      4.581244   303A      4.586948  
     304A      4.613047   305A      4.642012   306A      4.657482  
     307A      4.689023   308A      4.715026   309A      4.738196  
     310A      4.758331   311A      4.784632   312A      4.846821  
     313A      4.865751   314A      4.968348   315A      5.013318  
     316A      5.065314   317A      5.076537   318A      5.085893  
     319A      5.093979   320A      5.115067   321A      5.133044  
     322A      5.144235   323A      5.172946   324A      5.177931  
     325A      5.220211   326A      5.222162   327A      5.261447  
     328A      5.301045   329A      5.358822   330A      5.387116  
     331A      5.419851   332A      5.430072   333A      5.482414  
     334A      5.541325   335A      5.549777   336A      5.561569  
     337A      5.613261   338A      5.645209   339A      5.670655  
     340A      5.707470   341A      5.717764   342A      5.737138  
     343A      5.771026   344A      5.790630   345A      5.826486  
     346A      5.888698   347A      5.931405   348A      5.955928  
     349A      5.973442   350A      6.017546   351A      6.032212  
     352A      6.035822   353A      6.086285   354A      6.140466  
     355A      6.159623   356A      6.180160   357A      6.234393  
     358A      6.264859   359A      6.306305   360A      6.320664  
     361A      6.462973   362A      6.592500   363A      6.747201  
     364A      6.882380   365A      6.957227   366A      7.120701  
     367A      7.193110   368A      7.273617   369A      7.303757  
     370A      7.464149   371A     24.564337   372A     24.909407  
     373A     34.166494   374A     34.243319   375A     34.667040  
     376A     35.436066   377A     35.477616   378A     35.698271  
     379A     43.821028   380A    118.879019  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51104271943518

   => Energetics <=

    Nuclear Repulsion Energy =            348.2491814454141377
    One-Electron Energy =               -1541.5213953461795882
    Two-Electron Energy =                 652.7611711813303828
    Total Energy =                       -540.5110427194351814



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:    33.1044      Y:   -29.4682      Z:  -141.7295

  Electronic Dipole Moment: [e a0]
     X:   -34.2158      Y:    31.0108      Z:   146.4540

  Dipole Moment: [e a0]
     X:    -1.1114      Y:     1.5426      Z:     4.7246     Total:     5.0928

  Dipole Moment: [D]
     X:    -2.8249      Y:     3.9208      Z:    12.0086     Total:    12.9445


*** tstop() called on g1 at Wed Mar 13 12:58:23 2019
Module time:
	user time   =     109.72 seconds =       1.83 minutes
	system time =       1.04 seconds =       0.02 minutes
	total time  =         36 seconds =       0.60 minutes
Total time:
	user time   =    3891.30 seconds =      64.86 minutes
	system time =      39.55 seconds =       0.66 minutes
	total time  =       1288 seconds =      21.47 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:58:23 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.5110427194351814 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4618057745631534 [Eh]
	 Opposite-Spin Energy      =      -1.2018738936492466 [Eh]
	 Correlation Energy        =      -1.6636796682124000 [Eh]
	 Total Energy              =    -542.1747223876475346 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1539352581877178 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4422486723790959 [Eh]
	 SCS Correlation Energy    =      -1.5961839305668137 [Eh]
	 SCS Total Energy          =    -542.1072266500019623 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:58:28 2019
Module time:
	user time   =      13.50 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    3904.80 seconds =      65.08 minutes
	system time =      39.98 seconds =       0.67 minutes
	total time  =       1293 seconds =      21.55 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17472238764753)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.052114807592        0.000000000000        0.000000000000
        2     -542.174722387648      -76.937421257051      -76.937421257051

   => 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   -76.937421
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 12:58:28 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09873  B =      0.01213  C =      0.01153 [cm^-1]
  Rotational constants: A =   2959.74907  B =    363.63501  C =    345.65646 [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        136     136       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 2.6990869215E-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:   -30.97061693345921   -3.09706e+01   2.04607e-01 
   @DF-RHF iter   1:  -175.25526977266196   -1.44285e+02   2.13964e-01 
   @DF-RHF iter   2:  -290.04936097497438   -1.14794e+02   1.21077e-01 DIIS
   @DF-RHF iter   3:  -295.20941861601261   -5.16006e+00   2.53436e-02 DIIS
   @DF-RHF iter   4:  -296.67348542373730   -1.46407e+00   6.22874e-03 DIIS
   @DF-RHF iter   5:  -296.72515801139156   -5.16726e-02   1.10098e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72825981216317   -3.10180e-03   2.24435e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72826495596087   -5.14380e-06   6.39111e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72826495600611   -4.52474e-11   4.43082e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.441586     2A     -5.290154     3A     -5.289862  
       4A     -5.289820     5A     -1.983693     6A     -1.983601  
       7A     -1.983561     8A     -1.983261     9A     -1.983258  
      10A     -0.587330    11A     -0.108485    12A     -0.108283  
      13A     -0.107412  

    Virtual:                                                              

      14A      0.223996    15A      0.259175    16A      0.285610  
      17A      0.342230    18A      0.352528    19A      0.392837  
      20A      0.412056    21A      0.451218    22A      0.462169  
      23A      0.527300    24A      0.538111    25A      0.610137  
      26A      0.632200    27A      0.653636    28A      0.666629  
      29A      0.706346    30A      0.730925    31A      0.738546  
      32A      0.776699    33A      0.797295    34A      0.827587  
      35A      0.835494    36A      0.843509    37A      0.870455  
      38A      0.875303    39A      0.883642    40A      0.892778  
      41A      0.906629    42A      0.925607    43A      0.981896  
      44A      1.033341    45A      1.052505    46A      1.073730  
      47A      1.120812    48A      1.172306    49A      1.236200  
      50A      1.260645    51A      1.383256    52A      1.449093  
      53A      1.711234    54A      1.725062    55A      1.797600  
      56A      1.804817    57A      1.875581    58A      1.894542  
      59A      1.932935    60A      2.016035    61A      2.085258  
      62A      2.115911    63A      2.161479    64A      2.172379  
      65A      2.197448    66A      2.243395    67A      2.316064  
      68A      2.319922    69A      2.338890    70A      2.352628  
      71A      2.366218    72A      2.398390    73A      2.408035  
      74A      2.462607    75A      2.468919    76A      2.484052  
      77A      2.530046    78A      2.577821    79A      2.631472  
      80A      2.723984    81A      2.769256    82A      2.790976  
      83A      2.850455    84A      2.895972    85A      2.990575  
      86A      2.994510    87A      3.012815    88A      3.073801  
      89A      3.106115    90A      3.181132    91A      3.264645  
      92A      3.302299    93A      3.324929    94A      3.368568  
      95A      3.389895    96A      3.500101    97A      3.575108  
      98A      3.604431    99A      3.646934   100A      3.729494  
     101A      4.032935   102A      4.043857   103A      4.062794  
     104A      4.137771   105A      4.189566   106A      4.202985  
     107A      4.239819   108A      4.380022   109A      4.388810  
     110A      4.398963   111A      4.485456   112A      4.493554  
     113A      4.529959   114A      4.591854   115A      4.748244  
     116A      4.889031   117A      5.009686   118A      5.127779  
     119A      5.171208   120A      5.326367   121A      5.355395  
     122A      5.540595   123A      5.968176   124A      6.302204  
     125A      6.320534   126A      6.422945   127A      6.468145  
     128A     19.457962   129A     19.484399   130A     19.567519  
     131A     19.641739   132A     19.832281   133A     26.819376  
     134A     26.956790   135A     27.035733   136A     56.748444  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72826495600611

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.1759179672875462
    Two-Electron Energy =                 228.4476530112814316
    Total Energy =                       -296.7282649560061145


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09873  B =      0.01213  C =      0.01153 [cm^-1]
  Rotational constants: A =   2959.74907  B =    363.63501  C =    345.65646 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2936948873E-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:  -296.73274877219086   -2.96733e+02   8.16394e-04 
   @DF-RHF iter   1:  -296.74252360675382   -9.77483e-03   1.10261e-04 
   @DF-RHF iter   2:  -296.74344177883449   -9.18172e-04   3.55692e-05 DIIS
   @DF-RHF iter   3:  -296.74357131418816   -1.29535e-04   1.08692e-05 DIIS
   @DF-RHF iter   4:  -296.74357661733961   -5.30315e-06   3.52774e-06 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74357750070345   -8.83364e-07   3.34947e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357750070334    1.13687e-13   3.05467e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464618     2A     -5.312802     3A     -5.312801  
       4A     -5.312800     5A     -2.006700     6A     -2.006699  
       7A     -2.006698     8A     -2.006695     9A     -2.006695  
      10A     -0.607676    11A     -0.126068    12A     -0.126054  
      13A     -0.126029  

    Virtual:                                                              

      14A      0.148608    15A      0.171105    16A      0.172306  
      17A      0.177414    18A      0.189297    19A      0.202519  
      20A      0.212132    21A      0.235742    22A      0.238127  
      23A      0.273568    24A      0.280412    25A      0.292864  
      26A      0.301733    27A      0.307655    28A      0.315682  
      29A      0.329383    30A      0.336197    31A      0.340529  
      32A      0.360211    33A      0.371806    34A      0.379665  
      35A      0.384001    36A      0.385012    37A      0.396567  
      38A      0.402327    39A      0.406033    40A      0.410968  
      41A      0.416618    42A      0.429594    43A      0.434145  
      44A      0.438099    45A      0.441081    46A      0.453900  
      47A      0.457943    48A      0.479266    49A      0.481857  
      50A      0.491298    51A      0.499785    52A      0.504463  
      53A      0.512330    54A      0.531601    55A      0.535177  
      56A      0.546355    57A      0.555792    58A      0.562715  
      59A      0.573926    60A      0.584306    61A      0.590178  
      62A      0.597929    63A      0.605037    64A      0.608213  
      65A      0.614314    66A      0.626584    67A      0.629234  
      68A      0.633854    69A      0.658311    70A      0.661696  
      71A      0.672783    72A      0.681106    73A      0.696922  
      74A      0.716980    75A      0.719003    76A      0.723968  
      77A      0.727870    78A      0.741096    79A      0.754973  
      80A      0.759387    81A      0.761229    82A      0.784085  
      83A      0.788366    84A      0.804985    85A      0.811922  
      86A      0.816430    87A      0.820813    88A      0.828705  
      89A      0.834330    90A      0.849649    91A      0.855993  
      92A      0.870379    93A      0.879414    94A      0.896164  
      95A      0.904892    96A      0.915301    97A      0.922913  
      98A      0.932981    99A      0.949826   100A      0.953696  
     101A      0.982330   102A      0.995941   103A      1.007575  
     104A      1.010533   105A      1.027798   106A      1.041909  
     107A      1.065912   108A      1.071706   109A      1.080989  
     110A      1.118142   111A      1.130865   112A      1.163502  
     113A      1.176298   114A      1.229506   115A      1.253254  
     116A      1.286559   117A      1.355907   118A      1.380681  
     119A      1.387073   120A      1.395859   121A      1.400777  
     122A      1.405395   123A      1.412403   124A      1.427206  
     125A      1.435890   126A      1.439626   127A      1.464053  
     128A      1.481545   129A      1.485397   130A      1.512943  
     131A      1.519852   132A      1.530858   133A      1.536885  
     134A      1.549018   135A      1.562761   136A      1.564309  
     137A      1.573700   138A      1.589771   139A      1.601551  
     140A      1.634596   141A      1.647552   142A      1.649673  
     143A      1.657319   144A      1.680213   145A      1.685709  
     146A      1.699732   147A      1.705782   148A      1.711777  
     149A      1.720746   150A      1.742159   151A      1.752528  
     152A      1.760073   153A      1.771815   154A      1.784088  
     155A      1.799376   156A      1.812696   157A      1.819064  
     158A      1.838734   159A      1.867774   160A      1.879675  
     161A      1.884617   162A      1.903129   163A      1.913494  
     164A      1.923021   165A      1.944594   166A      1.964594  
     167A      1.975875   168A      1.990158   169A      2.018373  
     170A      2.049500   171A      2.074007   172A      2.080026  
     173A      2.094047   174A      2.112929   175A      2.134997  
     176A      2.145076   177A      2.169141   178A      2.198132  
     179A      2.209135   180A      2.229433   181A      2.248637  
     182A      2.266623   183A      2.281581   184A      2.306553  
     185A      2.334386   186A      2.376570   187A      2.426079  
     188A      2.456441   189A      2.527554   190A      2.535703  
     191A      2.557810   192A      2.580517   193A      2.615020  
     194A      2.638842   195A      2.663961   196A      2.743525  
     197A      2.772990   198A      2.835629   199A      2.858675  
     200A      2.941233   201A      2.996423   202A      3.048394  
     203A      3.189733   204A      3.228133   205A      3.257015  
     206A      3.369463   207A      3.384844   208A      3.583431  
     209A      3.648653   210A      3.760008   211A      3.761523  
     212A      3.779119   213A      3.790457   214A      3.801151  
     215A      3.806418   216A      3.825466   217A      3.847667  
     218A      3.864823   219A      3.887149   220A      3.912868  
     221A      3.960159   222A      3.971860   223A      3.991614  
     224A      4.002178   225A      4.038534   226A      4.062551  
     227A      4.082735   228A      4.102707   229A      4.132721  
     230A      4.178226   231A      4.188024   232A      4.206806  
     233A      4.218394   234A      4.265510   235A      4.285371  
     236A      4.344509   237A      4.364210   238A      4.377665  
     239A      4.393705   240A      4.408891   241A      4.451541  
     242A      4.477263   243A      4.509182   244A      4.530322  
     245A      4.545455   246A      4.557044   247A      4.593822  
     248A      4.632727   249A      4.652585   250A      4.690490  
     251A      4.706638   252A      4.734207   253A      4.747565  
     254A      4.753441   255A      4.773645   256A      4.786604  
     257A      4.808878   258A      4.828351   259A      4.831001  
     260A      4.845230   261A      4.849515   262A      4.885537  
     263A      4.896570   264A      4.915195   265A      4.927812  
     266A      4.935455   267A      4.941488   268A      4.967032  
     269A      4.979352   270A      4.997625   271A      4.999377  
     272A      5.005862   273A      5.016121   274A      5.022550  
     275A      5.038538   276A      5.053241   277A      5.062540  
     278A      5.080845   279A      5.096396   280A      5.103913  
     281A      5.149280   282A      5.153647   283A      5.176777  
     284A      5.195301   285A      5.224300   286A      5.234910  
     287A      5.253969   288A      5.318353   289A      5.330256  
     290A      5.368347   291A      5.399157   292A      5.422398  
     293A      5.454606   294A      5.466440   295A      5.526208  
     296A      5.546614   297A      5.575156   298A      5.622152  
     299A      5.631586   300A      5.644060   301A      5.701622  
     302A      5.771453   303A      5.872555   304A      5.923946  
     305A      5.945592   306A      5.998646   307A      6.020118  
     308A      6.087767   309A      6.132016   310A      6.188140  
     311A      6.293323   312A      6.308532   313A      6.326489  
     314A      6.421017   315A      6.450511   316A      6.463107  
     317A      6.532036   318A      6.556075   319A      6.572802  
     320A      6.612438   321A      6.637516   322A      6.684506  
     323A      6.729426   324A      6.844149   325A      6.858062  
     326A      6.893911   327A      6.897422   328A      7.030579  
     329A      7.072385   330A      7.185294   331A      7.219199  
     332A      7.231698   333A      7.334663   334A      7.384032  
     335A      7.407473   336A      7.458542   337A      7.497730  
     338A      7.508064   339A      7.553468   340A      7.597585  
     341A      7.650282   342A      7.664959   343A      7.693075  
     344A      7.757855   345A      7.886745   346A      7.929541  
     347A      8.011836   348A      8.038559   349A      8.060759  
     350A      8.141183   351A      8.191127   352A      8.257801  
     353A      8.433524   354A      8.457714   355A      8.759376  
     356A      8.805604   357A      8.901484   358A      8.942852  
     359A      9.024002   360A      9.508179   361A      9.543390  
     362A      9.598976   363A      9.689742   364A      9.887714  
     365A      9.936654   366A     11.597195   367A     11.767264  
     368A     15.032513   369A     15.086083   370A     15.432771  
     371A     35.550749   372A     35.588698   373A     35.799283  
     374A     43.926249   375A     67.469362   376A     67.687230  
     377A     94.780224   378A     94.879766   379A     95.316051  
     380A    118.997702  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357750070334

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6424854613489970
    Two-Electron Energy =                 227.8989079606456301
    Total Energy =                       -296.7435775007033953



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:    33.1044      Y:   -29.4682      Z:  -146.4538

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6473      Z:   152.3122

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1791      Z:     5.8584     Total:     6.1209

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9969      Z:    14.8907     Total:    15.5577


*** tstop() called on g1 at Wed Mar 13 12:58:57 2019
Module time:
	user time   =      88.97 seconds =       1.48 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =         29 seconds =       0.48 minutes
Total time:
	user time   =    3994.16 seconds =      66.57 minutes
	system time =      40.54 seconds =       0.68 minutes
	total time  =       1322 seconds =      22.03 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:58:57 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435775007033385 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2130399227931202 [Eh]
	 Opposite-Spin Energy      =      -0.3843915322099716 [Eh]
	 Correlation Energy        =      -0.5974314550030918 [Eh]
	 Total Energy              =    -297.3410089557064566 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0710133075977067 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4612698386519659 [Eh]
	 SCS Correlation Energy    =      -0.5322831462496727 [Eh]
	 SCS Total Energy          =    -297.2758606469529923 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:59:01 2019
Module time:
	user time   =       9.66 seconds =       0.16 minutes
	system time =       0.29 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4003.82 seconds =      66.73 minutes
	system time =      40.83 seconds =       0.68 minutes
	total time  =       1326 seconds =      22.10 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34100895570646)

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


*** tstart() called on g1
*** at Wed Mar 13 12:59:01 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09873  B =      0.01213  C =      0.01153 [cm^-1]
  Rotational constants: A =   2959.74907  B =    363.63501  C =    345.65646 [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        136     136       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 2.6990869215E-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:  -241.09106146870423   -2.41091e+02   6.45150e-02 
   @DF-RHF iter   1:  -243.23000600289819   -2.13894e+00   8.12846e-03 
   @DF-RHF iter   2:  -243.36147765347428   -1.31472e-01   3.34066e-03 DIIS
   @DF-RHF iter   3:  -243.38546634621065   -2.39887e-02   7.95331e-04 DIIS
   @DF-RHF iter   4:  -243.38774141241240   -2.27507e-03   1.99104e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38791776866623   -1.76356e-04   6.41831e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38791777048363   -1.81740e-09   3.45860e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794300     2A    -15.792762     3A    -15.792295  
       4A    -11.601465     5A    -11.447647     6A     -1.525821  
       7A     -1.390176     8A     -1.376049     9A     -1.136279  
      10A     -1.038165    11A     -0.980289    12A     -0.940924  
      13A     -0.865513    14A     -0.861899    15A     -0.828169  
      16A     -0.801540    17A     -0.746946    18A     -0.727968  
      19A     -0.624103    20A     -0.594594  

    Virtual:                                                              

      21A     -0.018843    22A      0.005073    23A      0.019020  
      24A      0.022826    25A      0.046853    26A      0.056012  
      27A      0.082355    28A      0.111186    29A      0.117643  
      30A      0.122744    31A      0.136143    32A      0.157176  
      33A      0.170126    34A      0.212772    35A      0.267656  
      36A      0.318937    37A      0.325952    38A      0.374528  
      39A      0.491882    40A      0.515289    41A      0.522918  
      42A      0.550670    43A      0.564642    44A      0.572857  
      45A      0.597631    46A      0.697508    47A      0.707217  
      48A      0.722677    49A      0.723956    50A      0.742729  
      51A      0.777888    52A      0.785307    53A      0.812900  
      54A      0.820873    55A      0.852653    56A      0.868063  
      57A      0.885207    58A      0.898144    59A      0.910861  
      60A      0.940876    61A      0.950222    62A      0.961102  
      63A      0.979135    64A      1.033904    65A      1.062982  
      66A      1.079196    67A      1.110597    68A      1.122141  
      69A      1.138740    70A      1.201906    71A      1.232540  
      72A      1.277957    73A      1.290386    74A      1.298417  
      75A      1.303446    76A      1.380500    77A      1.399970  
      78A      1.446850    79A      1.467777    80A      1.525958  
      81A      1.626187    82A      1.678596    83A      1.745473  
      84A      1.787048    85A      1.857496    86A      1.893631  
      87A      1.904276    88A      1.930686    89A      1.943147  
      90A      1.956594    91A      1.982894    92A      2.003789  
      93A      2.022180    94A      2.081355    95A      2.097421  
      96A      2.115797    97A      2.175374    98A      2.271341  
      99A      2.336465   100A      2.418680   101A      2.429109  
     102A      2.435369   103A      2.503879   104A      2.563003  
     105A      2.604391   106A      2.629690   107A      2.652919  
     108A      2.686641   109A      2.778703   110A      2.805655  
     111A      2.931647   112A      2.972581   113A      3.069300  
     114A      3.118838   115A      3.147660   116A      3.166802  
     117A      3.192526   118A      3.257951   119A      3.339847  
     120A      3.386259   121A      3.419841   122A      3.810470  
     123A      3.877023   124A      7.717524   125A      7.727875  
     126A      7.781093   127A      9.203833   128A     10.138471  
     129A     10.141164   130A     10.161529   131A     10.188053  
     132A     10.219773   133A     53.982849   134A     54.028162  
     135A     54.272062   136A    128.482892  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38791777048363

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9280929454579336
    Two-Electron Energy =                 266.0971432906469545
    Total Energy =                       -243.3879177704836252


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09873  B =      0.01213  C =      0.01153 [cm^-1]
  Rotational constants: A =   2959.74907  B =    363.63501  C =    345.65646 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2936948873E-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:  -243.52221721304545   -2.43522e+02   1.00178e-02 
   @DF-RHF iter   1:  -243.66296332003617   -1.40746e-01   3.16514e-04 
   @DF-RHF iter   2:  -243.66387524188485   -9.11922e-04   5.60570e-05 DIIS
   @DF-RHF iter   3:  -243.66393700478670   -6.17629e-05   2.08634e-05 DIIS
   @DF-RHF iter   4:  -243.66394641516885   -9.41038e-06   5.17331e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66394737680767   -9.61639e-07   1.12152e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66394737680750    1.70530e-13   4.47890e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789483     2A    -15.789432     3A    -15.787244  
       4A    -11.595779     5A    -11.440125     6A     -1.535220  
       7A     -1.400473     8A     -1.387167     9A     -1.142978  
      10A     -1.042011    11A     -0.976976    12A     -0.938365  
      13A     -0.861711    14A     -0.858996    15A     -0.826251  
      16A     -0.797594    17A     -0.745559    18A     -0.727189  
      19A     -0.622299    20A     -0.592874  

    Virtual:                                                              

      21A     -0.082100    22A     -0.063108    23A     -0.056400  
      24A     -0.048101    25A     -0.027679    26A     -0.022785  
      27A     -0.019839    28A     -0.014943    29A     -0.009008  
      30A     -0.000890    31A      0.006695    32A      0.035799  
      33A      0.045647    34A      0.048740    35A      0.053645  
      36A      0.059726    37A      0.070510    38A      0.074942  
      39A      0.079556    40A      0.088698    41A      0.095064  
      42A      0.105076    43A      0.111907    44A      0.124921  
      45A      0.132875    46A      0.134546    47A      0.139937  
      48A      0.147279    49A      0.154863    50A      0.164417  
      51A      0.166699    52A      0.174127    53A      0.182013  
      54A      0.187506    55A      0.193458    56A      0.199600  
      57A      0.206110    58A      0.215836    59A      0.219370  
      60A      0.227682    61A      0.233185    62A      0.237693  
      63A      0.252800    64A      0.260631    65A      0.267492  
      66A      0.279745    67A      0.280782    68A      0.288973  
      69A      0.293832    70A      0.300038    71A      0.310735  
      72A      0.317703    73A      0.322856    74A      0.324888  
      75A      0.334190    76A      0.335477    77A      0.348724  
      78A      0.357861    79A      0.368666    80A      0.374983  
      81A      0.391670    82A      0.404982    83A      0.406587  
      84A      0.412960    85A      0.417600    86A      0.429433  
      87A      0.429755    88A      0.438941    89A      0.449490  
      90A      0.454118    91A      0.462010    92A      0.473565  
      93A      0.476287    94A      0.489908    95A      0.513529  
      96A      0.524768    97A      0.537200    98A      0.547439  
      99A      0.556505   100A      0.559410   101A      0.570834  
     102A      0.606677   103A      0.616438   104A      0.626347  
     105A      0.638083   106A      0.647205   107A      0.652056  
     108A      0.663357   109A      0.672635   110A      0.683305  
     111A      0.684327   112A      0.702449   113A      0.712975  
     114A      0.722409   115A      0.731422   116A      0.738278  
     117A      0.751616   118A      0.772652   119A      0.788422  
     120A      0.791885   121A      0.811307   122A      0.824354  
     123A      0.830286   124A      0.846365   125A      0.859688  
     126A      0.873969   127A      0.885731   128A      0.912222  
     129A      0.917944   130A      0.942755   131A      0.959000  
     132A      0.961560   133A      0.975023   134A      1.002310  
     135A      1.006970   136A      1.019571   137A      1.035416  
     138A      1.056855   139A      1.073044   140A      1.086063  
     141A      1.100052   142A      1.127823   143A      1.140757  
     144A      1.160188   145A      1.177624   146A      1.183209  
     147A      1.199322   148A      1.209655   149A      1.217852  
     150A      1.226820   151A      1.272774   152A      1.292007  
     153A      1.299319   154A      1.321361   155A      1.342014  
     156A      1.354471   157A      1.375634   158A      1.383058  
     159A      1.394842   160A      1.436092   161A      1.445877  
     162A      1.468125   163A      1.495655   164A      1.507777  
     165A      1.530125   166A      1.555064   167A      1.578897  
     168A      1.602925   169A      1.630133   170A      1.637175  
     171A      1.649778   172A      1.666284   173A      1.701549  
     174A      1.728638   175A      1.740761   176A      1.817938  
     177A      1.853378   178A      1.865901   179A      1.868974  
     180A      1.882045   181A      1.888545   182A      1.908120  
     183A      1.916446   184A      1.932825   185A      1.934988  
     186A      1.953822   187A      1.972826   188A      1.984057  
     189A      2.005065   190A      2.009175   191A      2.033917  
     192A      2.069257   193A      2.106757   194A      2.109717  
     195A      2.138140   196A      2.188464   197A      2.218544  
     198A      2.224102   199A      2.271272   200A      2.278152  
     201A      2.300225   202A      2.309913   203A      2.346270  
     204A      2.397439   205A      2.432328   206A      2.444999  
     207A      2.453184   208A      2.535234   209A      2.659773  
     210A      2.667979   211A      2.697938   212A      2.743691  
     213A      2.779661   214A      2.816050   215A      2.838909  
     216A      2.890689   217A      2.906479   218A      2.938489  
     219A      2.976727   220A      2.989190   221A      3.008878  
     222A      3.021475   223A      3.036946   224A      3.048804  
     225A      3.074945   226A      3.092244   227A      3.153224  
     228A      3.178166   229A      3.193284   230A      3.224151  
     231A      3.240625   232A      3.248571   233A      3.268988  
     234A      3.290896   235A      3.295684   236A      3.301441  
     237A      3.310008   238A      3.324339   239A      3.342329  
     240A      3.358261   241A      3.364287   242A      3.401707  
     243A      3.420133   244A      3.442214   245A      3.475308  
     246A      3.504645   247A      3.527977   248A      3.547556  
     249A      3.567638   250A      3.595960   251A      3.607765  
     252A      3.641486   253A      3.653047   254A      3.671291  
     255A      3.674742   256A      3.696108   257A      3.746092  
     258A      3.780530   259A      3.803064   260A      3.832929  
     261A      3.892758   262A      3.930736   263A      3.935553  
     264A      3.959022   265A      3.970536   266A      4.028189  
     267A      4.039840   268A      4.057379   269A      4.099590  
     270A      4.111529   271A      4.136392   272A      4.149985  
     273A      4.188149   274A      4.199784   275A      4.211143  
     276A      4.226050   277A      4.237622   278A      4.239186  
     279A      4.256533   280A      4.278185   281A      4.293667  
     282A      4.313894   283A      4.335795   284A      4.356226  
     285A      4.365616   286A      4.420717   287A      4.438665  
     288A      4.443140   289A      4.465943   290A      4.492159  
     291A      4.514286   292A      4.546886   293A      4.569805  
     294A      4.590861   295A      4.612656   296A      4.635836  
     297A      4.694326   298A      4.721869   299A      4.825896  
     300A      4.875941   301A      4.921073   302A      4.944113  
     303A      4.949805   304A      4.968147   305A      4.984154  
     306A      4.995871   307A      5.022515   308A      5.032387  
     309A      5.065108   310A      5.078120   311A      5.116756  
     312A      5.154467   313A      5.207816   314A      5.243808  
     315A      5.274044   316A      5.281371   317A      5.338015  
     318A      5.395262   319A      5.400224   320A      5.414049  
     321A      5.463296   322A      5.499501   323A      5.520203  
     324A      5.561267   325A      5.573492   326A      5.585565  
     327A      5.619669   328A      5.641759   329A      5.679150  
     330A      5.746964   331A      5.784240   332A      5.814133  
     333A      5.826281   334A      5.867562   335A      5.883501  
     336A      5.890602   337A      5.944280   338A      5.991404  
     339A      6.014864   340A      6.035349   341A      6.088008  
     342A      6.116353   343A      6.158022   344A      6.173849  
     345A      6.318738   346A      6.443582   347A      6.602400  
     348A      6.738575   349A      6.815323   350A      6.978266  
     351A      7.051963   352A      7.128184   353A      7.163406  
     354A      7.319792   355A     10.060894   356A     10.074885  
     357A     10.075391   358A     10.085101   359A     10.094082  
     360A     10.106958   361A     10.133546   362A     10.157104  
     363A     10.188106   364A     10.431157   365A     12.576831  
     366A     12.582489   367A     12.642414   368A     12.668154  
     369A     12.673909   370A     17.076714   371A     24.416337  
     372A     24.757600   373A     34.023122   374A     34.092816  
     375A     34.520519   376A     84.061447   377A     84.106093  
     378A     84.348934   379A     88.296981   380A    289.036912  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66394737680750

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4985067300243600
    Two-Electron Energy =                 266.3915274688895352
    Total Energy =                       -243.6639473768074708



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:     0.5626      Z:    -0.0003

  Dipole Moment: [e a0]
     X:     0.0098      Y:     0.5626      Z:    -0.0003     Total:     0.5627

  Dipole Moment: [D]
     X:     0.0248      Y:     1.4301      Z:    -0.0009     Total:     1.4303


*** tstop() called on g1 at Wed Mar 13 12:59:46 2019
Module time:
	user time   =      95.50 seconds =       1.59 minutes
	system time =       0.77 seconds =       0.01 minutes
	total time  =         45 seconds =       0.75 minutes
Total time:
	user time   =    4099.32 seconds =      68.32 minutes
	system time =      41.60 seconds =       0.69 minutes
	total time  =       1371 seconds =      22.85 minutes

*** tstart() called on g1
*** at Wed Mar 13 12:59:46 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639473768074993 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393895889584656 [Eh]
	 Opposite-Spin Energy      =      -0.8071134552245687 [Eh]
	 Correlation Energy        =      -1.0465030441830343 [Eh]
	 Total Energy              =    -244.7104504209905258 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797965296528219 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9685361462694824 [Eh]
	 SCS Correlation Energy    =      -1.0483326759223042 [Eh]
	 SCS Total Energy          =    -244.7122800527297954 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 12:59:51 2019
Module time:
	user time   =      11.11 seconds =       0.19 minutes
	system time =       0.33 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4110.43 seconds =      68.51 minutes
	system time =      41.93 seconds =       0.70 minutes
	total time  =       1376 seconds =      22.93 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71045042099053)

   ==> 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 12:59:51 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09873  B =      0.01213  C =      0.01153 [cm^-1]
  Rotational constants: A =   2959.74907  B =    363.63501  C =    345.65646 [MHz]
  Nuclear repulsion =  344.369831550285198

  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        136     136       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 2.6990869215E-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:  -288.42826018125606   -2.88428e+02   2.07848e-01 
   @DF-RHF iter   1:  -432.92553216209558   -1.44497e+02   1.94469e-01 
   @DF-RHF iter   2:  -441.97637281389586   -9.05084e+00   1.65900e-01 DIIS
   @DF-RHF iter   3:  -510.34485354267110   -6.83685e+01   8.61466e-02 DIIS
   @DF-RHF iter   4:  -464.84301410625585    4.55018e+01   7.74658e-02 DIIS
   @DF-RHF iter   5:  -523.52621347669265   -5.86832e+01   4.84266e-02 DIIS
   @DF-RHF iter   6:  -539.60247591996074   -1.60763e+01   1.53683e-02 DIIS
   @DF-RHF iter   7:  -540.12511921579858   -5.22643e-01   6.97636e-03 DIIS
   @DF-RHF iter   8:  -540.21761250105124   -9.24933e-02   1.21257e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.22504671207139   -7.43421e-03   4.55565e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.22505157772173   -4.86565e-06   1.49539e-08 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.22505157772275   -1.02318e-12   9.30338e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.653474     2A    -15.652526     3A    -15.636764  
       4A    -11.454962     5A    -11.297227     6A     -7.568251  
       7A     -5.416805     8A     -5.416693     9A     -5.416567  
      10A     -2.110562    11A     -2.110548    12A     -2.110393  
      13A     -2.110275    14A     -2.110237    15A     -1.378567  
      16A     -1.241103    17A     -1.235142    18A     -0.987778  
      19A     -0.894663    20A     -0.835887    21A     -0.800042  
      22A     -0.729149    23A     -0.723988    24A     -0.721077  
      25A     -0.670969    26A     -0.652285    27A     -0.599879  
      28A     -0.580251    29A     -0.485564    30A     -0.444505  
      31A     -0.239548    32A     -0.238684    33A     -0.235392  

    Virtual:                                                              

      34A      0.113834    35A      0.150754    36A      0.156640  
      37A      0.161022    38A      0.183573    39A      0.206393  
      40A      0.242701    41A      0.255314    42A      0.284028  
      43A      0.327735    44A      0.376535    45A      0.453523  
      46A      0.464104    47A      0.508792    48A      0.547642  
      49A      0.628347    50A      0.630684    51A      0.647833  
      52A      0.661445    53A      0.668093    54A      0.687996  
      55A      0.694935    56A      0.708371    57A      0.713299  
      58A      0.729243    59A      0.752219    60A      0.756003  
      61A      0.768079    62A      0.812492    63A      0.842543  
      64A      0.862614    65A      0.879933    66A      0.898120  
      67A      0.907345    68A      0.926973    69A      0.937854  
      70A      0.964411    71A      0.968615    72A      1.002148  
      73A      1.024691    74A      1.030283    75A      1.081606  
      76A      1.150320    77A      1.191106    78A      1.261522  
      79A      1.305015    80A      1.362400    81A      1.377767  
      82A      1.426958    83A      1.434910    84A      1.442547  
      85A      1.523279    86A      1.544768    87A      1.585596  
      88A      1.606042    89A      1.669607    90A      1.772317  
      91A      1.827001    92A      1.881636    93A      1.922664  
      94A      1.998504    95A      2.040716    96A      2.048490  
      97A      2.069812    98A      2.082485    99A      2.098790  
     100A      2.127269   101A      2.146632   102A      2.164434  
     103A      2.229112   104A      2.240895   105A      2.261166  
     106A      2.320265   107A      2.413682   108A      2.483832  
     109A      2.554516   110A      2.572080   111A      2.581337  
     112A      2.649457   113A      2.709484   114A      2.749933  
     115A      2.772526   116A      2.794653   117A      2.826752  
     118A      2.927746   119A      2.953852   120A      3.078540  
     121A      3.118656   122A      3.216386   123A      3.269820  
     124A      3.297525   125A      3.311710   126A      3.334826  
     127A      3.400969   128A      3.479002   129A      3.524040  
     130A      3.567290   131A      3.955753   132A      4.019370  
     133A     19.333034   134A     19.358669   135A     19.496198  
     136A     56.621969  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22505157772275

   => Energetics <=

    Nuclear Repulsion Energy =            344.3698315502851983
    One-Electron Energy =               -1533.6702574357864250
    Two-Electron Energy =                 649.0753743077784748
    Total Energy =                       -540.2250515777227520


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09873  B =      0.01213  C =      0.01153 [cm^-1]
  Rotational constants: A =   2959.74907  B =    363.63501  C =    345.65646 [MHz]
  Nuclear repulsion =  344.369831550285198

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2936948873E-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:  -540.36396031767515   -5.40364e+02   1.00518e-02 
   @DF-RHF iter   1:  -540.51416116256996   -1.50201e-01   3.32820e-04 
   @DF-RHF iter   2:  -540.51575075583685   -1.58959e-03   6.59493e-05 DIIS
   @DF-RHF iter   3:  -540.51588730732760   -1.36551e-04   2.75849e-05 DIIS
   @DF-RHF iter   4:  -540.51590724335165   -1.99360e-05   8.52128e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51591068031337   -3.43696e-06   6.03448e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.51591068031462   -1.25056e-12   6.31581e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.650043     2A    -15.648926     3A    -15.636889  
       4A    -11.450889     5A    -11.291794     6A     -7.587982  
       7A     -5.436466     8A     -5.436299     9A     -5.435934  
      10A     -2.130615    11A     -2.130600    12A     -2.130161  
      13A     -2.130002    14A     -2.129927    15A     -1.390028  
      16A     -1.253406    17A     -1.247689    18A     -0.996346  
      19A     -0.899746    20A     -0.834271    21A     -0.798830  
      22A     -0.744968    23A     -0.721781    24A     -0.719052  
      25A     -0.673022    26A     -0.650481    27A     -0.600383  
      28A     -0.581255    29A     -0.484556    30A     -0.445218  
      31A     -0.255512    32A     -0.254742    33A     -0.251950  

    Virtual:                                                              

      34A      0.032889    35A      0.058618    36A      0.061967  
      37A      0.086667    38A      0.089581    39A      0.093652  
      40A      0.097388    41A      0.102024    42A      0.105847  
      43A      0.130115    44A      0.149975    45A      0.156479  
      46A      0.162117    47A      0.176734    48A      0.183390  
      49A      0.186994    50A      0.197103    51A      0.208840  
      52A      0.216873    53A      0.235340    54A      0.237914  
      55A      0.243785    56A      0.255100    57A      0.263704  
      58A      0.269798    59A      0.280102    60A      0.287260  
      61A      0.288755    62A      0.292742    63A      0.301596  
      64A      0.303900    65A      0.311419    66A      0.314279  
      67A      0.320046    68A      0.327689    69A      0.332876  
      70A      0.343685    71A      0.345994    72A      0.357505  
      73A      0.367057    74A      0.375705    75A      0.380126  
      76A      0.390241    77A      0.398893    78A      0.411180  
      79A      0.417911    80A      0.423508    81A      0.430321  
      82A      0.435896    83A      0.436356    84A      0.448645  
      85A      0.451022    86A      0.457675    87A      0.476136  
      88A      0.486710    89A      0.488513    90A      0.494064  
      91A      0.504484    92A      0.508236    93A      0.512728  
      94A      0.533361    95A      0.535178    96A      0.544661  
      97A      0.546905    98A      0.555696    99A      0.560801  
     100A      0.562292   101A      0.574235   102A      0.581974  
     103A      0.591073   104A      0.595455   105A      0.602798  
     106A      0.615076   107A      0.635777   108A      0.642639  
     109A      0.659063   110A      0.661566   111A      0.675254  
     112A      0.690498   113A      0.693756   114A      0.717819  
     115A      0.728936   116A      0.733576   117A      0.743522  
     118A      0.767519   119A      0.772152   120A      0.780880  
     121A      0.802874   122A      0.813700   123A      0.840063  
     124A      0.845916   125A      0.866671   126A      0.880914  
     127A      0.894936   128A      0.914070   129A      0.917172  
     130A      0.927399   131A      0.937172   132A      0.947404  
     133A      0.952472   134A      0.970841   135A      0.981585  
     136A      1.012773   137A      1.031732   138A      1.040769  
     139A      1.054624   140A      1.067200   141A      1.082331  
     142A      1.096543   143A      1.110944   144A      1.126662  
     145A      1.133453   146A      1.149412   147A      1.152557  
     148A      1.174709   149A      1.198323   150A      1.217234  
     151A      1.220464   152A      1.250634   153A      1.258108  
     154A      1.264946   155A      1.279909   156A      1.288072  
     157A      1.293545   158A      1.308601   159A      1.313184  
     160A      1.333716   161A      1.339433   162A      1.359190  
     163A      1.363763   164A      1.389116   165A      1.399682  
     166A      1.403172   167A      1.419654   168A      1.453105  
     169A      1.464819   170A      1.476818   171A      1.499877  
     172A      1.505324   173A      1.519283   174A      1.532990  
     175A      1.541405   176A      1.577369   177A      1.578145  
     178A      1.603954   179A      1.630060   180A      1.642896  
     181A      1.671936   182A      1.675133   183A      1.699029  
     184A      1.709270   185A      1.734498   186A      1.754165  
     187A      1.778218   188A      1.780572   189A      1.803356  
     190A      1.814866   191A      1.847661   192A      1.862530  
     193A      1.885137   194A      1.942899   195A      1.953559  
     196A      1.964748   197A      1.998522   198A      2.035764  
     199A      2.045623   200A      2.055967   201A      2.070406  
     202A      2.093015   203A      2.120731   204A      2.129295  
     205A      2.135699   206A      2.146752   207A      2.172509  
     208A      2.203541   209A      2.237631   210A      2.247299  
     211A      2.395126   212A      2.418196   213A      2.473976  
     214A      2.532681   215A      2.562257   216A      2.583901  
     217A      2.679337   218A      2.785218   219A      2.800638  
     220A      2.818203   221A      2.877411   222A      2.899845  
     223A      2.951456   224A      2.971880   225A      3.025001  
     226A      3.047911   227A      3.078372   228A      3.114579  
     229A      3.130355   230A      3.153389   231A      3.162096  
     232A      3.175002   233A      3.187987   234A      3.214598  
     235A      3.226609   236A      3.295378   237A      3.317825  
     238A      3.336872   239A      3.362617   240A      3.376669  
     241A      3.382411   242A      3.408439   243A      3.423345  
     244A      3.430477   245A      3.436322   246A      3.453059  
     247A      3.460337   248A      3.480510   249A      3.486802  
     250A      3.502102   251A      3.516754   252A      3.559554  
     253A      3.578359   254A      3.598535   255A      3.637115  
     256A      3.638825   257A      3.641919   258A      3.662380  
     259A      3.667271   260A      3.681532   261A      3.693509  
     262A      3.707995   263A      3.721360   264A      3.734637  
     265A      3.740989   266A      3.759714   267A      3.779132  
     268A      3.791243   269A      3.809216   270A      3.832143  
     271A      3.835191   272A      3.850116   273A      3.895048  
     274A      3.946765   275A      3.954649   276A      3.976984  
     277A      4.040381   278A      4.073187   279A      4.078825  
     280A      4.104882   281A      4.113097   282A      4.171485  
     283A      4.179582   284A      4.202172   285A      4.241909  
     286A      4.251402   287A      4.278759   288A      4.300898  
     289A      4.329714   290A      4.344128   291A      4.353722  
     292A      4.366975   293A      4.379189   294A      4.393305  
     295A      4.414434   296A      4.433705   297A      4.449418  
     298A      4.451413   299A      4.497336   300A      4.504526  
     301A      4.556929   302A      4.577358   303A      4.583407  
     304A      4.610303   305A      4.638527   306A      4.654327  
     307A      4.687632   308A      4.712537   309A      4.734205  
     310A      4.755473   311A      4.781465   312A      4.843564  
     313A      4.862329   314A      4.965523   315A      5.013743  
     316A      5.053308   317A      5.064138   318A      5.082195  
     319A      5.090532   320A      5.111813   321A      5.128326  
     322A      5.141747   323A      5.168345   324A      5.174824  
     325A      5.215860   326A      5.220045   327A      5.259154  
     328A      5.298359   329A      5.355979   330A      5.384822  
     331A      5.417289   332A      5.426962   333A      5.478965  
     334A      5.538949   335A      5.545788   336A      5.558406  
     337A      5.609313   338A      5.642613   339A      5.667163  
     340A      5.705153   341A      5.714990   342A      5.734483  
     343A      5.767803   344A      5.787496   345A      5.824160  
     346A      5.886066   347A      5.927637   348A      5.953788  
     349A      5.969867   350A      6.012581   351A      6.028431  
     352A      6.033635   353A      6.083670   354A      6.137388  
     355A      6.156856   356A      6.177439   357A      6.231786  
     358A      6.261006   359A      6.302799   360A      6.314557  
     361A      6.460492   362A      6.589825   363A      6.744559  
     364A      6.879423   365A      6.954909   366A      7.118187  
     367A      7.190746   368A      7.270710   369A      7.301429  
     370A      7.461625   371A     24.561197   372A     24.905379  
     373A     34.161926   374A     34.239764   375A     34.664065  
     376A     35.427559   377A     35.465416   378A     35.675570  
     379A     43.802933   380A    118.874764  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51591068031462

   => Energetics <=

    Nuclear Repulsion Energy =            344.3698315502851983
    One-Electron Energy =               -1533.7119607389770408
    Two-Electron Energy =                 648.8262185083772238
    Total Energy =                       -540.5159106803146187



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:    33.1044      Y:   -29.4682      Z:  -146.4538

  Electronic Dipole Moment: [e a0]
     X:   -34.2166      Y:    31.0175      Z:   151.3437

  Dipole Moment: [e a0]
     X:    -1.1122      Y:     1.5493      Z:     4.8899     Total:     5.2487

  Dipole Moment: [D]
     X:    -2.8270      Y:     3.9381      Z:    12.4288     Total:    13.3408


*** tstop() called on g1 at Wed Mar 13 13:00:45 2019
Module time:
	user time   =     107.15 seconds =       1.79 minutes
	system time =       1.09 seconds =       0.02 minutes
	total time  =         54 seconds =       0.90 minutes
Total time:
	user time   =    4217.59 seconds =      70.29 minutes
	system time =      43.02 seconds =       0.72 minutes
	total time  =       1430 seconds =      23.83 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:00:45 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.5159106803146187 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4605138237056099 [Eh]
	 Opposite-Spin Energy      =      -1.2001935164286024 [Eh]
	 Correlation Energy        =      -1.6607073401342123 [Eh]
	 Total Energy              =    -542.1766180204488137 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1535046079018700 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4402322197143229 [Eh]
	 SCS Correlation Energy    =      -1.5937368276161930 [Eh]
	 SCS Total Energy          =    -542.1096475079308448 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:00:50 2019
Module time:
	user time   =      14.31 seconds =       0.24 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4231.90 seconds =      70.53 minutes
	system time =      43.47 seconds =       0.72 minutes
	total time  =       1435 seconds =      23.92 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17661802044881)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.051459376697        0.000000000000        0.000000000000
        2     -542.176618020449      -78.538237961354      -78.538237961354

   => 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   -78.538238
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 13:00:50 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09846  B =      0.01147  C =      0.01093 [cm^-1]
  Rotational constants: A =   2951.73088  B =    343.92661  C =    327.76818 [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        136     136       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 2.7163142185E-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:   -30.97061629710172   -3.09706e+01   2.03049e-01 
   @DF-RHF iter   1:  -174.25569688242143   -1.43285e+02   2.13422e-01 
   @DF-RHF iter   2:  -290.06058794535073   -1.15805e+02   1.21146e-01 DIIS
   @DF-RHF iter   3:  -295.19716877362055   -5.13658e+00   2.54551e-02 DIIS
   @DF-RHF iter   4:  -296.67185720753645   -1.47469e+00   6.29204e-03 DIIS
   @DF-RHF iter   5:  -296.72486160829857   -5.30044e-02   1.11893e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72809520945162   -3.23360e-03   2.35831e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72810092434236   -5.71489e-06   7.13025e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72810092439840   -5.60476e-11   4.70152e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.441171     2A     -5.289736     3A     -5.289451  
       4A     -5.289411     5A     -1.983276     6A     -1.983185  
       7A     -1.983147     8A     -1.982852     9A     -1.982849  
      10A     -0.587007    11A     -0.108209    12A     -0.108020  
      13A     -0.107111  

    Virtual:                                                              

      14A      0.221141    15A      0.256893    16A      0.283139  
      17A      0.339974    18A      0.350111    19A      0.390310  
      20A      0.408814    21A      0.448983    22A      0.459920  
      23A      0.524911    24A      0.534172    25A      0.607497  
      26A      0.628489    27A      0.652439    28A      0.664643  
      29A      0.702877    30A      0.727984    31A      0.737671  
      32A      0.774147    33A      0.801784    34A      0.826629  
      35A      0.835696    36A      0.842334    37A      0.866776  
      38A      0.876076    39A      0.880850    40A      0.886958  
      41A      0.903242    42A      0.921040    43A      0.970820  
      44A      1.027412    45A      1.048964    46A      1.058988  
      47A      1.113234    48A      1.156318    49A      1.230216  
      50A      1.254290    51A      1.377505    52A      1.442481  
      53A      1.706569    54A      1.720927    55A      1.793398  
      56A      1.801817    57A      1.871956    58A      1.890213  
      59A      1.926128    60A      2.011757    61A      2.081048  
      62A      2.109621    63A      2.159113    64A      2.169636  
      65A      2.193343    66A      2.237447    67A      2.312136  
      68A      2.313668    69A      2.334443    70A      2.348829  
      71A      2.360971    72A      2.394566    73A      2.404795  
      74A      2.459968    75A      2.466021    76A      2.480094  
      77A      2.526045    78A      2.573562    79A      2.626092  
      80A      2.719549    81A      2.766041    82A      2.786895  
      83A      2.846272    84A      2.884811    85A      2.985236  
      86A      2.990068    87A      3.004649    88A      3.068950  
      89A      3.101079    90A      3.177341    91A      3.260457  
      92A      3.295912    93A      3.315388    94A      3.361127  
      95A      3.385658    96A      3.496211    97A      3.571196  
      98A      3.600181    99A      3.642553   100A      3.725070  
     101A      4.028746   102A      4.040672   103A      4.059815  
     104A      4.133760   105A      4.184936   106A      4.199888  
     107A      4.235548   108A      4.375687   109A      4.383582  
     110A      4.390651   111A      4.481514   112A      4.490046  
     113A      4.523242   114A      4.585351   115A      4.743606  
     116A      4.884974   117A      5.004949   118A      5.123052  
     119A      5.166127   120A      5.322509   121A      5.351436  
     122A      5.536819   123A      5.963449   124A      6.299394  
     125A      6.317342   126A      6.419731   127A      6.463763  
     128A     19.454710   129A     19.479718   130A     19.558623  
     131A     19.636082   132A     19.827073   133A     26.814431  
     134A     26.950998   135A     27.031745   136A     56.736275  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72810092439840

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.1853504136817037
    Two-Electron Energy =                 228.4572494892833561
    Total Energy =                       -296.7281009243983476


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09846  B =      0.01147  C =      0.01093 [cm^-1]
  Rotational constants: A =   2951.73088  B =    343.92661  C =    327.76818 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2965737790E-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:  -296.73258022079597   -2.96733e+02   8.27460e-04 
   @DF-RHF iter   1:  -296.74251454522596   -9.93432e-03   1.11077e-04 
   @DF-RHF iter   2:  -296.74344045604653   -9.25911e-04   3.56604e-05 DIIS
   @DF-RHF iter   3:  -296.74357056636410   -1.30110e-04   1.07479e-05 DIIS
   @DF-RHF iter   4:  -296.74357576361166   -5.19725e-06   3.51507e-06 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74357663835332   -8.74742e-07   3.29833e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357663835355   -2.27374e-13   3.01051e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464612     2A     -5.312796     3A     -5.312796  
       4A     -5.312795     5A     -2.006695     6A     -2.006694  
       7A     -2.006694     8A     -2.006690     9A     -2.006690  
      10A     -0.607674    11A     -0.126067    12A     -0.126054  
      13A     -0.126028  

    Virtual:                                                              

      14A      0.147208    15A      0.170714    16A      0.173090  
      17A      0.177378    18A      0.189078    19A      0.201573  
      20A      0.211000    21A      0.234128    22A      0.236883  
      23A      0.272144    24A      0.278320    25A      0.291675  
      26A      0.300253    27A      0.306159    28A      0.313857  
      29A      0.328230    30A      0.334603    31A      0.339156  
      32A      0.357848    33A      0.369830    34A      0.377600  
      35A      0.382912    36A      0.384729    37A      0.394624  
      38A      0.400215    39A      0.404110    40A      0.409237  
      41A      0.416032    42A      0.428889    43A      0.432959  
      44A      0.436249    45A      0.440109    46A      0.451957  
      47A      0.456974    48A      0.476575    49A      0.479757  
      50A      0.489686    51A      0.497029    52A      0.502597  
      53A      0.510442    54A      0.529429    55A      0.533315  
      56A      0.545022    57A      0.553717    58A      0.560228  
      59A      0.572170    60A      0.582447    61A      0.588492  
      62A      0.596028    63A      0.603537    64A      0.606521  
      65A      0.611364    66A      0.624719    67A      0.626785  
      68A      0.631981    69A      0.654672    70A      0.657453  
      71A      0.670024    72A      0.679680    73A      0.695056  
      74A      0.714693    75A      0.717827    76A      0.721687  
      77A      0.724324    78A      0.739211    79A      0.751469  
      80A      0.755971    81A      0.759635    82A      0.781413  
      83A      0.788591    84A      0.797818    85A      0.808656  
      86A      0.813119    87A      0.819911    88A      0.824577  
      89A      0.828658    90A      0.846426    91A      0.853015  
      92A      0.865438    93A      0.874290    94A      0.890120  
      95A      0.902732    96A      0.912646    97A      0.921224  
      98A      0.929503    99A      0.944159   100A      0.951425  
     101A      0.978320   102A      0.992251   103A      1.003516  
     104A      1.004851   105A      1.025049   106A      1.038805  
     107A      1.063690   108A      1.068929   109A      1.079924  
     110A      1.116000   111A      1.128566   112A      1.154427  
     113A      1.173192   114A      1.229425   115A      1.245729  
     116A      1.282763   117A      1.354243   118A      1.374805  
     119A      1.386631   120A      1.394059   121A      1.397689  
     122A      1.402623   123A      1.410624   124A      1.425185  
     125A      1.431441   126A      1.435316   127A      1.458719  
     128A      1.478573   129A      1.480076   130A      1.506257  
     131A      1.514990   132A      1.526592   133A      1.530666  
     134A      1.542701   135A      1.556719   136A      1.559319  
     137A      1.568977   138A      1.583395   139A      1.593466  
     140A      1.630018   141A      1.641132   142A      1.643394  
     143A      1.652218   144A      1.674202   145A      1.681195  
     146A      1.697383   147A      1.700164   148A      1.704693  
     149A      1.716471   150A      1.737915   151A      1.747184  
     152A      1.756275   153A      1.768056   154A      1.778972  
     155A      1.793527   156A      1.805591   157A      1.810770  
     158A      1.827660   159A      1.861611   160A      1.868893  
     161A      1.877447   162A      1.893652   163A      1.907834  
     164A      1.916587   165A      1.941244   166A      1.957429  
     167A      1.970178   168A      1.983145   169A      2.009925  
     170A      2.038865   171A      2.068610   172A      2.074219  
     173A      2.087697   174A      2.107230   175A      2.128470  
     176A      2.142810   177A      2.160599   178A      2.190255  
     179A      2.204577   180A      2.226043   181A      2.237570  
     182A      2.263542   183A      2.277452   184A      2.296031  
     185A      2.321908   186A      2.369542   187A      2.422097  
     188A      2.452010   189A      2.521679   190A      2.530415  
     191A      2.553890   192A      2.576141   193A      2.610367  
     194A      2.635205   195A      2.659250   196A      2.737905  
     197A      2.766974   198A      2.832283   199A      2.853403  
     200A      2.936211   201A      2.992773   202A      3.042239  
     203A      3.186032   204A      3.225181   205A      3.253488  
     206A      3.365912   207A      3.381165   208A      3.580316  
     209A      3.646267   210A      3.758080   211A      3.759129  
     212A      3.776622   213A      3.786143   214A      3.794687  
     215A      3.800430   216A      3.820125   217A      3.840079  
     218A      3.849311   219A      3.870545   220A      3.908964  
     221A      3.956874   222A      3.968524   223A      3.987208  
     224A      3.999634   225A      4.031163   226A      4.056686  
     227A      4.080180   228A      4.093147   229A      4.130187  
     230A      4.174405   231A      4.182817   232A      4.201803  
     233A      4.211908   234A      4.261031   235A      4.280309  
     236A      4.340693   237A      4.360245   238A      4.374420  
     239A      4.388402   240A      4.404558   241A      4.445980  
     242A      4.472669   243A      4.505442   244A      4.525717  
     245A      4.539799   246A      4.552690   247A      4.589637  
     248A      4.628514   249A      4.646409   250A      4.684879  
     251A      4.703670   252A      4.731080   253A      4.742901  
     254A      4.750089   255A      4.769317   256A      4.780224  
     257A      4.804851   258A      4.822257   259A      4.824086  
     260A      4.842220   261A      4.844512   262A      4.882598  
     263A      4.890738   264A      4.912227   265A      4.923789  
     266A      4.931249   267A      4.935112   268A      4.963139  
     269A      4.975691   270A      4.993800   271A      4.994144  
     272A      5.000466   273A      5.011466   274A      5.020227  
     275A      5.034236   276A      5.043725   277A      5.060436  
     278A      5.069364   279A      5.090434   280A      5.100705  
     281A      5.145024   282A      5.148923   283A      5.172415  
     284A      5.187000   285A      5.212419   286A      5.231714  
     287A      5.246720   288A      5.315168   289A      5.321941  
     290A      5.361352   291A      5.387685   292A      5.409106  
     293A      5.448900   294A      5.459403   295A      5.521871  
     296A      5.542905   297A      5.571092   298A      5.615843  
     299A      5.625729   300A      5.636804   301A      5.697698  
     302A      5.767932   303A      5.868412   304A      5.920207  
     305A      5.941862   306A      5.994893   307A      6.016732  
     308A      6.082802   309A      6.129219   310A      6.184356  
     311A      6.289635   312A      6.302995   313A      6.322687  
     314A      6.415521   315A      6.446076   316A      6.457171  
     317A      6.528746   318A      6.552208   319A      6.569157  
     320A      6.608417   321A      6.634300   322A      6.680221  
     323A      6.723273   324A      6.840638   325A      6.852128  
     326A      6.888704   327A      6.892948   328A      7.025617  
     329A      7.068650   330A      7.179145   331A      7.214666  
     332A      7.227880   333A      7.329479   334A      7.381001  
     335A      7.402902   336A      7.452965   337A      7.492786  
     338A      7.502214   339A      7.549515   340A      7.590088  
     341A      7.645072   342A      7.661106   343A      7.686518  
     344A      7.754991   345A      7.878905   346A      7.925418  
     347A      8.008023   348A      8.031644   349A      8.056037  
     350A      8.137358   351A      8.187422   352A      8.254148  
     353A      8.429132   354A      8.453981   355A      8.756364  
     356A      8.802509   357A      8.898383   358A      8.939540  
     359A      9.019254   360A      9.505364   361A      9.540237  
     362A      9.595186   363A      9.684273   364A      9.884001  
     365A      9.932105   366A     11.593055   367A     11.763010  
     368A     15.028169   369A     15.081865   370A     15.429131  
     371A     35.542607   372A     35.577107   373A     35.775088  
     374A     43.909321   375A     67.464853   376A     67.682558  
     377A     94.774761   378A     94.875146   379A     95.311946  
     380A    118.993352  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357663835355

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6425826663379439
    Two-Electron Energy =                 227.8990060279843988
    Total Energy =                       -296.7435766383535451



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:    33.1044      Y:   -29.4682      Z:  -151.1781

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6473      Z:   157.2257

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1791      Z:     6.0476     Total:     6.3022

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9969      Z:    15.3714     Total:    16.0185


*** tstop() called on g1 at Wed Mar 13 13:01:32 2019
Module time:
	user time   =      89.28 seconds =       1.49 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =         42 seconds =       0.70 minutes
Total time:
	user time   =    4321.60 seconds =      72.03 minutes
	system time =      43.99 seconds =       0.73 minutes
	total time  =       1477 seconds =      24.62 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:01:32 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435766383535451 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2129064985318446 [Eh]
	 Opposite-Spin Energy      =      -0.3839633938956328 [Eh]
	 Correlation Energy        =      -0.5968698924274775 [Eh]
	 Total Energy              =    -297.3404465307810369 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709688328439482 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4607560726747594 [Eh]
	 SCS Correlation Energy    =      -0.5317249055187075 [Eh]
	 SCS Total Energy          =    -297.2753015438722741 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:01:36 2019
Module time:
	user time   =      10.10 seconds =       0.17 minutes
	system time =       0.33 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4331.70 seconds =      72.19 minutes
	system time =      44.32 seconds =       0.74 minutes
	total time  =       1481 seconds =      24.68 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.34044653078104)

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


*** tstart() called on g1
*** at Wed Mar 13 13:01:36 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09846  B =      0.01147  C =      0.01093 [cm^-1]
  Rotational constants: A =   2951.73088  B =    343.92661  C =    327.76818 [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        136     136       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 2.7163142185E-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:  -241.09114115492378   -2.41091e+02   6.45022e-02 
   @DF-RHF iter   1:  -243.22997308987306   -2.13883e+00   8.12827e-03 
   @DF-RHF iter   2:  -243.36144293162337   -1.31470e-01   3.33999e-03 DIIS
   @DF-RHF iter   3:  -243.38542261665475   -2.39797e-02   7.95269e-04 DIIS
   @DF-RHF iter   4:  -243.38769719173052   -2.27458e-03   1.99086e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38787350982670   -1.76318e-04   6.42254e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38787351164459   -1.81788e-09   3.46161e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794271     2A    -15.792774     3A    -15.792282  
       4A    -11.601461     5A    -11.447638     6A     -1.525823  
       7A     -1.390184     8A     -1.376040     9A     -1.136286  
      10A     -1.038163    11A     -0.980286    12A     -0.940920  
      13A     -0.865513    14A     -0.861888    15A     -0.828161  
      16A     -0.801552    17A     -0.746948    18A     -0.727975  
      19A     -0.624097    20A     -0.594607  

    Virtual:                                                              

      21A     -0.018897    22A      0.005188    23A      0.018834  
      24A      0.022850    25A      0.046630    26A      0.055957  
      27A      0.082390    28A      0.111028    29A      0.117540  
      30A      0.122007    31A      0.136152    32A      0.155366  
      33A      0.170353    34A      0.211364    35A      0.265083  
      36A      0.318323    37A      0.325755    38A      0.373920  
      39A      0.491971    40A      0.514210    41A      0.522268  
      42A      0.549016    43A      0.564646    44A      0.572467  
      45A      0.590297    46A      0.698399    47A      0.706211  
      48A      0.722915    49A      0.724202    50A      0.742826  
      51A      0.777599    52A      0.785941    53A      0.814298  
      54A      0.824536    55A      0.855042    56A      0.871238  
      57A      0.885748    58A      0.900203    59A      0.909446  
      60A      0.940535    61A      0.951097    62A      0.960820  
      63A      0.980022    64A      1.026643    65A      1.058685  
      66A      1.076486    67A      1.102216    68A      1.118217  
      69A      1.130592    70A      1.194871    71A      1.228465  
      72A      1.259897    73A      1.289905    74A      1.297434  
      75A      1.302207    76A      1.379698    77A      1.399166  
      78A      1.440441    79A      1.464030    80A      1.524057  
      81A      1.624561    82A      1.675341    83A      1.745004  
      84A      1.786731    85A      1.856652    86A      1.893204  
      87A      1.902027    88A      1.930129    89A      1.942524  
      90A      1.955773    91A      1.981983    92A      2.003370  
      93A      2.021041    94A      2.079019    95A      2.096896  
      96A      2.114849    97A      2.174231    98A      2.271190  
      99A      2.335782   100A      2.417995   101A      2.428277  
     102A      2.434207   103A      2.503390   104A      2.562822  
     105A      2.602952   106A      2.629604   107A      2.652843  
     108A      2.686550   109A      2.778515   110A      2.805329  
     111A      2.930892   112A      2.972563   113A      3.068922  
     114A      3.118187   115A      3.146635   116A      3.166272  
     117A      3.191453   118A      3.257821   119A      3.339475  
     120A      3.386181   121A      3.419573   122A      3.810056  
     123A      3.876289   124A      7.718135   125A      7.728004  
     126A      7.780192   127A      9.197128   128A     10.139218  
     129A     10.141395   130A     10.157006   131A     10.179311  
     132A     10.203827   133A     53.978184   134A     54.021328  
     135A     54.258403   136A    128.465356  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38787351164459

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9280737107279720
    Two-Electron Energy =                 266.0971683147560043
    Total Energy =                       -243.3878735116446137


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09846  B =      0.01147  C =      0.01093 [cm^-1]
  Rotational constants: A =   2951.73088  B =    343.92661  C =    327.76818 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2965737790E-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:  -243.52222004928899   -2.43522e+02   1.00166e-02 
   @DF-RHF iter   1:  -243.66296707523031   -1.40747e-01   3.16563e-04 
   @DF-RHF iter   2:  -243.66388149985764   -9.14425e-04   5.60917e-05 DIIS
   @DF-RHF iter   3:  -243.66394349238243   -6.19925e-05   2.08762e-05 DIIS
   @DF-RHF iter   4:  -243.66395292844646   -9.43606e-06   5.18725e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66395389684777   -9.68401e-07   1.12938e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66395389684772    5.68434e-14   6.09274e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789499     2A    -15.789436     3A    -15.787248  
       4A    -11.595782     5A    -11.440129     6A     -1.535226  
       7A     -1.400480     8A     -1.387171     9A     -1.142983  
      10A     -1.042016    11A     -0.976982    12A     -0.938369  
      13A     -0.861717    14A     -0.859000    15A     -0.826255  
      16A     -0.797602    17A     -0.745562    18A     -0.727193  
      19A     -0.622301    20A     -0.592878  

    Virtual:                                                              

      21A     -0.082106    22A     -0.062726    23A     -0.056185  
      24A     -0.047446    25A     -0.027886    26A     -0.022895  
      27A     -0.020193    28A     -0.015025    29A     -0.009036  
      30A     -0.001079    31A      0.005598    32A      0.035858  
      33A      0.045758    34A      0.048447    35A      0.053574  
      36A      0.059511    37A      0.070395    38A      0.074769  
      39A      0.079581    40A      0.089155    41A      0.095153  
      42A      0.104953    43A      0.111269    44A      0.124562  
      45A      0.132044    46A      0.133769    47A      0.138735  
      48A      0.145963    49A      0.154073    50A      0.163336  
      51A      0.166195    52A      0.173942    53A      0.181532  
      54A      0.186358    55A      0.193008    56A      0.199226  
      57A      0.205137    58A      0.214143    59A      0.217937  
      60A      0.226805    61A      0.233109    62A      0.236519  
      63A      0.251404    64A      0.260021    65A      0.267357  
      66A      0.279477    67A      0.280683    68A      0.287339  
      69A      0.292722    70A      0.299689    71A      0.310926  
      72A      0.317696    73A      0.321843    74A      0.323932  
      75A      0.331652    76A      0.334862    77A      0.347463  
      78A      0.357331    79A      0.368304    80A      0.374868  
      81A      0.391576    82A      0.401257    83A      0.406442  
      84A      0.412550    85A      0.416558    86A      0.427272  
      87A      0.428864    88A      0.438038    89A      0.446983  
      90A      0.452260    91A      0.462006    92A      0.473332  
      93A      0.475674    94A      0.488294    95A      0.513448  
      96A      0.524214    97A      0.537528    98A      0.546429  
      99A      0.555149   100A      0.559182   101A      0.570521  
     102A      0.604524   103A      0.615660   104A      0.625302  
     105A      0.636085   106A      0.643062   107A      0.648673  
     108A      0.660309   109A      0.669418   110A      0.677749  
     111A      0.682440   112A      0.699350   113A      0.711717  
     114A      0.720920   115A      0.729146   116A      0.737376  
     117A      0.750635   118A      0.771080   119A      0.787250  
     120A      0.791464   121A      0.811274   122A      0.824312  
     123A      0.826023   124A      0.841377   125A      0.857060  
     126A      0.862761   127A      0.884935   128A      0.910564  
     129A      0.917068   130A      0.940567   131A      0.956310  
     132A      0.961562   133A      0.975121   134A      0.999669  
     135A      1.005933   136A      1.018975   137A      1.034344  
     138A      1.053157   139A      1.072981   140A      1.083329  
     141A      1.097986   142A      1.127122   143A      1.138814  
     144A      1.158510   145A      1.172455   146A      1.176311  
     147A      1.197373   148A      1.206256   149A      1.219077  
     150A      1.226815   151A      1.266827   152A      1.288694  
     153A      1.296949   154A      1.316671   155A      1.341483  
     156A      1.353819   157A      1.374829   158A      1.382104  
     159A      1.387393   160A      1.435054   161A      1.444688  
     162A      1.465943   163A      1.495747   164A      1.507453  
     165A      1.528364   166A      1.554363   167A      1.578693  
     168A      1.602349   169A      1.629954   170A      1.636726  
     171A      1.648028   172A      1.665313   173A      1.697412  
     174A      1.728535   175A      1.736518   176A      1.815103  
     177A      1.848495   178A      1.863660   179A      1.869902  
     180A      1.878725   181A      1.884459   182A      1.905230  
     183A      1.911508   184A      1.931546   185A      1.935824  
     186A      1.949284   187A      1.967201   188A      1.981061  
     189A      1.997245   190A      2.005618   191A      2.028390  
     192A      2.059772   193A      2.092500   194A      2.106742  
     195A      2.128754   196A      2.173076   197A      2.216013  
     198A      2.219662   199A      2.256301   200A      2.264927  
     201A      2.293071   202A      2.304071   203A      2.340105  
     204A      2.394294   205A      2.430055   206A      2.433829  
     207A      2.443599   208A      2.532786   209A      2.650944  
     210A      2.663208   211A      2.692417   212A      2.742559  
     213A      2.767272   214A      2.813182   215A      2.837631  
     216A      2.889316   217A      2.905459   218A      2.937570  
     219A      2.975082   220A      2.988205   221A      3.008700  
     222A      3.019261   223A      3.035243   224A      3.047963  
     225A      3.074134   226A      3.087809   227A      3.151673  
     228A      3.177035   229A      3.192366   230A      3.223862  
     231A      3.238726   232A      3.245741   233A      3.268159  
     234A      3.289102   235A      3.294098   236A      3.300823  
     237A      3.308365   238A      3.321140   239A      3.341924  
     240A      3.355851   241A      3.362501   242A      3.391506  
     243A      3.419473   244A      3.440820   245A      3.472122  
     246A      3.500835   247A      3.527315   248A      3.547274  
     249A      3.567440   250A      3.595520   251A      3.606518  
     252A      3.640441   253A      3.651732   254A      3.670426  
     255A      3.672409   256A      3.695346   257A      3.745053  
     258A      3.773046   259A      3.802917   260A      3.831908  
     261A      3.891396   262A      3.928389   263A      3.935359  
     264A      3.956016   265A      3.968147   266A      4.027092  
     267A      4.039324   268A      4.056558   269A      4.096912  
     270A      4.106540   271A      4.136621   272A      4.146621  
     273A      4.187430   274A      4.197824   275A      4.210879  
     276A      4.223067   277A      4.235733   278A      4.239202  
     279A      4.252065   280A      4.277230   281A      4.292059  
     282A      4.312818   283A      4.322808   284A      4.355264  
     285A      4.364516   286A      4.414860   287A      4.437046  
     288A      4.441491   289A      4.465510   290A      4.490830  
     291A      4.513190   292A      4.545554   293A      4.568782  
     294A      4.588762   295A      4.611924   296A      4.634014  
     297A      4.692585   298A      4.720695   299A      4.825485  
     300A      4.874831   301A      4.920189   302A      4.943658  
     303A      4.948974   304A      4.967603   305A      4.983607  
     306A      4.995165   307A      5.021296   308A      5.031819  
     309A      5.063024   310A      5.077838   311A      5.116165  
     312A      5.154151   313A      5.207306   314A      5.243578  
     315A      5.273791   316A      5.280179   317A      5.336966  
     318A      5.394320   319A      5.398879   320A      5.412960  
     321A      5.462425   322A      5.499208   323A      5.519242  
     324A      5.560889   325A      5.572958   326A      5.584796  
     327A      5.618815   328A      5.641184   329A      5.678779  
     330A      5.746472   331A      5.782515   332A      5.813824  
     333A      5.825159   334A      5.865136   335A      5.882818  
     336A      5.890233   337A      5.943635   338A      5.990456  
     339A      6.014425   340A      6.034803   341A      6.087610  
     342A      6.114816   343A      6.155596   344A      6.172798  
     345A      6.318461   346A      6.443263   347A      6.602082  
     348A      6.737959   349A      6.815106   350A      6.977956  
     351A      7.051610   352A      7.127614   353A      7.163321  
     354A      7.319523   355A     10.058671   356A     10.075544  
     357A     10.075833   358A     10.081958   359A     10.092363  
     360A     10.104276   361A     10.126061   362A     10.141311  
     363A     10.170600   364A     10.397358   365A     12.575376  
     366A     12.580810   367A     12.639150   368A     12.664546  
     369A     12.669064   370A     17.062175   371A     24.415714  
     372A     24.756743   373A     34.020568   374A     34.092174  
     375A     34.519996   376A     84.054153   377A     84.094724  
     378A     84.323042   379A     88.278260   380A    289.024189  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66395389684772

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4983142381547623
    Two-Electron Energy =                 266.3913284569796929
    Total Energy =                       -243.6639538968477154



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:     0.5627      Z:    -0.0001

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5627      Z:    -0.0001     Total:     0.5627

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4301      Z:    -0.0003     Total:     1.4303


*** tstop() called on g1 at Wed Mar 13 13:02:10 2019
Module time:
	user time   =     100.61 seconds =       1.68 minutes
	system time =       0.80 seconds =       0.01 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    4432.32 seconds =      73.87 minutes
	system time =      45.12 seconds =       0.75 minutes
	total time  =       1515 seconds =      25.25 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:02:10 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639538968477154 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393763370010477 [Eh]
	 Opposite-Spin Energy      =      -0.8070662513473787 [Eh]
	 Correlation Energy        =      -1.0464425883484263 [Eh]
	 Total Energy              =    -244.7103964851961280 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797921123336826 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9684795016168545 [Eh]
	 SCS Correlation Energy    =      -1.0482716139505370 [Eh]
	 SCS Total Energy          =    -244.7122255107982483 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:02:14 2019
Module time:
	user time   =      11.15 seconds =       0.19 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    4443.47 seconds =      74.06 minutes
	system time =      45.49 seconds =       0.76 minutes
	total time  =       1519 seconds =      25.32 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71039648519613)

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


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


*** tstart() called on g1
*** at Wed Mar 13 13:02:14 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09846  B =      0.01147  C =      0.01093 [cm^-1]
  Rotational constants: A =   2951.73088  B =    343.92661  C =    327.76818 [MHz]
  Nuclear repulsion =  340.661736937548369

  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        136     136       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 2.7163142185E-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:  -288.42406539637614   -2.88424e+02   2.06473e-01 
   @DF-RHF iter   1:  -432.37231774472514   -1.43948e+02   1.94426e-01 
   @DF-RHF iter   2:  -441.37567176765634   -9.00335e+00   1.66016e-01 DIIS
   @DF-RHF iter   3:  -510.11370229475233   -6.87380e+01   8.58483e-02 DIIS
   @DF-RHF iter   4:  -463.33816129322099    4.67755e+01   7.65123e-02 DIIS
   @DF-RHF iter   5:  -523.00824995508003   -5.96701e+01   4.98149e-02 DIIS
   @DF-RHF iter   6:  -539.68324981306682   -1.66750e+01   1.42516e-02 DIIS
   @DF-RHF iter   7:  -540.12305412404794   -4.39804e-01   6.63878e-03 DIIS
   @DF-RHF iter   8:  -540.21579364947775   -9.27395e-02   1.48816e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.22810166436454   -1.23080e-02   9.49405e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.22816343689965   -6.17725e-05   9.04641e-07 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.22816344356545   -6.66580e-09   1.17277e-10 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.655827     2A    -15.654814     3A    -15.639951  
       4A    -11.457606     5A    -11.299910     6A     -7.566968  
       7A     -5.415500     8A     -5.415396     9A     -5.415281  
      10A     -2.109196    11A     -2.109189    12A     -2.109069  
      13A     -2.108962    14A     -2.108930    15A     -1.381046  
      16A     -1.243582    17A     -1.237464    18A     -0.990231  
      19A     -0.897022    20A     -0.838311    21A     -0.802339  
      22A     -0.726288    23A     -0.725364    24A     -0.723242  
      25A     -0.674394    26A     -0.654898    27A     -0.602050  
      28A     -0.582679    29A     -0.487692    30A     -0.446330  
      31A     -0.237475    32A     -0.236698    33A     -0.234998  

    Virtual:                                                              

      34A      0.112117    35A      0.148725    36A      0.154587  
      37A      0.159097    38A      0.181721    39A      0.204608  
      40A      0.240943    41A      0.253420    42A      0.281847  
      43A      0.324946    44A      0.373094    45A      0.451792  
      46A      0.462501    47A      0.506577    48A      0.544560  
      49A      0.626996    50A      0.629834    51A      0.646734  
      52A      0.656012    53A      0.671840    54A      0.688406  
      55A      0.695235    56A      0.711127    57A      0.714621  
      58A      0.729781    59A      0.753969    60A      0.756387  
      61A      0.766280    62A      0.808074    63A      0.839934  
      64A      0.858860    65A      0.874408    66A      0.894086  
      67A      0.901201    68A      0.924394    69A      0.932547  
      70A      0.955621    71A      0.962664    72A      0.998796  
      73A      1.021941    74A      1.026516    75A      1.078891  
      76A      1.138060    77A      1.177041    78A      1.257274  
      79A      1.287873    80A      1.357227    81A      1.372620  
      82A      1.424619    83A      1.432753    84A      1.439736  
      85A      1.520497    86A      1.541878    87A      1.578761  
      88A      1.601386    89A      1.665898    90A      1.768781  
      91A      1.822263    92A      1.879179    93A      1.920314  
      94A      1.995787    95A      2.037986    96A      2.044340  
      97A      2.067087    98A      2.079668    99A      2.095866  
     100A      2.124247   101A      2.143949   102A      2.160990  
     103A      2.224822   104A      2.238113   105A      2.257851  
     106A      2.316853   107A      2.411218   108A      2.480706  
     109A      2.551804   110A      2.569500   111A      2.577430  
     112A      2.646693   113A      2.706853   114A      2.746097  
     115A      2.770060   116A      2.792253   117A      2.824371  
     118A      2.925044   119A      2.951112   120A      3.075345  
     121A      3.116143   122A      3.213588   123A      3.266630  
     124A      3.294133   125A      3.308846   126A      3.331318  
     127A      3.398433   128A      3.476358   129A      3.521759  
     130A      3.564461   131A      3.952833   132A      4.016220  
     133A     19.330442   134A     19.354833   135A     19.488647  
     136A     56.610573  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22816344356545

   => Energetics <=

    Nuclear Repulsion Energy =            340.6617369375483690
    One-Electron Energy =               -1526.2023950858638273
    Two-Electron Energy =                 645.3124947047500655
    Total Energy =                       -540.2281634435654496


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09846  B =      0.01147  C =      0.01093 [cm^-1]
  Rotational constants: A =   2951.73088  B =    343.92661  C =    327.76818 [MHz]
  Nuclear repulsion =  340.661736937548369

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2965737790E-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:  -540.36711445875426   -5.40367e+02   1.00500e-02 
   @DF-RHF iter   1:  -540.51744231864552   -1.50328e-01   3.33160e-04 
   @DF-RHF iter   2:  -540.51904312591250   -1.60081e-03   6.57747e-05 DIIS
   @DF-RHF iter   3:  -540.51918051430744   -1.37388e-04   2.72524e-05 DIIS
   @DF-RHF iter   4:  -540.51920024839683   -1.97341e-05   8.38780e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51920364184889   -3.39345e-06   6.07425e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.51920364185139   -2.50111e-12   5.88805e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.652215     2A    -15.650995     3A    -15.639837  
       4A    -11.453330     5A    -11.294353     6A     -7.587163  
       7A     -5.435602     8A     -5.435466     9A     -5.435145  
      10A     -2.129703    11A     -2.129691    12A     -2.129318  
      13A     -2.129186    14A     -2.129118    15A     -1.392271  
      16A     -1.255660    17A     -1.249798    18A     -0.998609  
      19A     -0.901912    20A     -0.836480    21A     -0.800922  
      22A     -0.741535    23A     -0.723814    24A     -0.721279  
      25A     -0.676141    26A     -0.652877    27A     -0.602362  
      28A     -0.583517    29A     -0.486483    30A     -0.446822  
      31A     -0.253990    32A     -0.253090    33A     -0.251784  

    Virtual:                                                              

      34A      0.031771    35A      0.057881    36A      0.061303  
      37A      0.085695    38A      0.089683    39A      0.093838  
      40A      0.097997    41A      0.101514    42A      0.104943  
      43A      0.128241    44A      0.148854    45A      0.155424  
      46A      0.161132    47A      0.175231    48A      0.182205  
      49A      0.185833    50A      0.195678    51A      0.207941  
      52A      0.215617    53A      0.233382    54A      0.235842  
      55A      0.242036    56A      0.253619    57A      0.261883  
      58A      0.267595    59A      0.278609    60A      0.286891  
      61A      0.288218    62A      0.291843    63A      0.300808  
      64A      0.303116    65A      0.310039    66A      0.313281  
      67A      0.319522    68A      0.327674    69A      0.331708  
      70A      0.341770    71A      0.344443    72A      0.355558  
      73A      0.365510    74A      0.373679    75A      0.377380  
      76A      0.387794    77A      0.397984    78A      0.409678  
      79A      0.416177    80A      0.421740    81A      0.428963  
      82A      0.433540    83A      0.434649    84A      0.446166  
      85A      0.449833    86A      0.456712    87A      0.474836  
      88A      0.484469    89A      0.486609    90A      0.491844  
      91A      0.500418    92A      0.507356    93A      0.511475  
      94A      0.531839    95A      0.533485    96A      0.542467  
      97A      0.546064    98A      0.553951    99A      0.559492  
     100A      0.560679   101A      0.572515   102A      0.579582  
     103A      0.589473   104A      0.593870   105A      0.601724  
     106A      0.611641   107A      0.633189   108A      0.638791  
     109A      0.654540   110A      0.659125   111A      0.670352  
     112A      0.687325   113A      0.694491   114A      0.713418  
     115A      0.723814   116A      0.729055   117A      0.739211  
     118A      0.766010   119A      0.769412   120A      0.778431  
     121A      0.798571   122A      0.811718   123A      0.837743  
     124A      0.844278   125A      0.865244   126A      0.878383  
     127A      0.892828   128A      0.910447   129A      0.914969  
     130A      0.922704   131A      0.936229   132A      0.942428  
     133A      0.951009   134A      0.965150   135A      0.978639  
     136A      1.009290   137A      1.028915   138A      1.035919  
     139A      1.051390   140A      1.067955   141A      1.080856  
     142A      1.095026   143A      1.111859   144A      1.124334  
     145A      1.132445   146A      1.148079   147A      1.150860  
     148A      1.173991   149A      1.195756   150A      1.213509  
     151A      1.218928   152A      1.248178   153A      1.253899  
     154A      1.262967   155A      1.277383   156A      1.283845  
     157A      1.288472   158A      1.301742   159A      1.311561  
     160A      1.329883   161A      1.339008   162A      1.351861  
     163A      1.359732   164A      1.377472   165A      1.386176  
     166A      1.398034   167A      1.412498   168A      1.445806  
     169A      1.461382   170A      1.468244   171A      1.493930  
     172A      1.498651   173A      1.515635   174A      1.529007  
     175A      1.535021   176A      1.572507   177A      1.574788  
     178A      1.600035   179A      1.626771   180A      1.640275  
     181A      1.662435   182A      1.672221   183A      1.691691  
     184A      1.698387   185A      1.729819   186A      1.747817  
     187A      1.777732   188A      1.778656   189A      1.798099  
     190A      1.811711   191A      1.841342   192A      1.856622  
     193A      1.881293   194A      1.940228   195A      1.949457  
     196A      1.960895   197A      1.997178   198A      2.030333  
     199A      2.033180   200A      2.045937   201A      2.067737  
     202A      2.089283   203A      2.111257   204A      2.123993  
     205A      2.131458   206A      2.140639   207A      2.166536  
     208A      2.196587   209A      2.233916   210A      2.241456  
     211A      2.390114   212A      2.409793   213A      2.460968  
     214A      2.528949   215A      2.559704   216A      2.581370  
     217A      2.676327   218A      2.777579   219A      2.794903  
     220A      2.813224   221A      2.874976   222A      2.891902  
     223A      2.948028   224A      2.969229   225A      3.021894  
     226A      3.045229   227A      3.076044   228A      3.110158  
     229A      3.128104   230A      3.151214   231A      3.158283  
     232A      3.172477   233A      3.185473   234A      3.211766  
     235A      3.222106   236A      3.292479   237A      3.314851  
     238A      3.334240   239A      3.359735   240A      3.373078  
     241A      3.379059   242A      3.405490   243A      3.420868  
     244A      3.427616   245A      3.434094   246A      3.450008  
     247A      3.455284   248A      3.477702   249A      3.480759  
     250A      3.499584   251A      3.510129   252A      3.557532  
     253A      3.574886   254A      3.599499   255A      3.635073  
     256A      3.637528   257A      3.640823   258A      3.657603  
     259A      3.663292   260A      3.678683   261A      3.687454  
     262A      3.704701   263A      3.710468   264A      3.726380  
     265A      3.734107   266A      3.749814   267A      3.767798  
     268A      3.787569   269A      3.804772   270A      3.823269  
     271A      3.830228   272A      3.841542   273A      3.890288  
     274A      3.940738   275A      3.944632   276A      3.973059  
     277A      4.036941   278A      4.068255   279A      4.076217  
     280A      4.100608   281A      4.108335   282A      4.168033  
     283A      4.176777   284A      4.198943   285A      4.237236  
     286A      4.245669   287A      4.275857   288A      4.293829  
     289A      4.326613   290A      4.341394   291A      4.351488  
     292A      4.364036   293A      4.374334   294A      4.391658  
     295A      4.411731   296A      4.423282   297A      4.440877  
     298A      4.448695   299A      4.493840   300A      4.502193  
     301A      4.549531   302A      4.573821   303A      4.580224  
     304A      4.607733   305A      4.635223   306A      4.651018  
     307A      4.685421   308A      4.709448   309A      4.730154  
     310A      4.752788   311A      4.778088   312A      4.839732  
     313A      4.858964   314A      4.962717   315A      5.013672  
     316A      5.032537   317A      5.060541   318A      5.079429  
     319A      5.087852   320A      5.108880   321A      5.124363  
     322A      5.138696   323A      5.164137   324A      5.171878  
     325A      5.211282   326A      5.217830   327A      5.256473  
     328A      5.295980   329A      5.353091   330A      5.382490  
     331A      5.414806   332A      5.423656   333A      5.475681  
     334A      5.536269   335A      5.541941   336A      5.555132  
     337A      5.605956   338A      5.640033   339A      5.663826  
     340A      5.702627   341A      5.712263   342A      5.731528  
     343A      5.764669   344A      5.784560   345A      5.821666  
     346A      5.883474   347A      5.923814   348A      5.951446  
     349A      5.966388   350A      6.007818   351A      6.025113  
     352A      6.031335   353A      6.081009   354A      6.134095  
     355A      6.154156   356A      6.174710   357A      6.229109  
     358A      6.257301   359A      6.298912   360A      6.309959  
     361A      6.458015   362A      6.587108   363A      6.742001  
     364A      6.876575   365A      6.952561   366A      7.115745  
     367A      7.188352   368A      7.267858   369A      7.299234  
     370A      7.459104   371A     24.558167   372A     24.902058  
     373A     34.157272   374A     34.236618   375A     34.661170  
     376A     35.420188   377A     35.454627   378A     35.652123  
     379A     43.786756   380A    118.871131  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51920364185139

   => Energetics <=

    Nuclear Repulsion Energy =            340.6617369375483690
    One-Electron Energy =               -1526.2409496783334362
    Two-Electron Energy =                 645.0600090989337332
    Total Energy =                       -540.5192036418513908



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:    33.1044      Y:   -29.4682      Z:  -151.1781

  Electronic Dipole Moment: [e a0]
     X:   -34.2186      Y:    31.0240      Z:   156.2392

  Dipole Moment: [e a0]
     X:    -1.1143      Y:     1.5558      Z:     5.0611     Total:     5.4108

  Dipole Moment: [D]
     X:    -2.8322      Y:     3.9544      Z:    12.8640     Total:    13.7529


*** tstop() called on g1 at Wed Mar 13 13:02:49 2019
Module time:
	user time   =     111.61 seconds =       1.86 minutes
	system time =       1.09 seconds =       0.02 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =    4555.09 seconds =      75.92 minutes
	system time =      46.58 seconds =       0.78 minutes
	total time  =       1554 seconds =      25.90 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:02:49 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.5192036418513908 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4593754202016182 [Eh]
	 Opposite-Spin Energy      =      -1.1986981952159323 [Eh]
	 Correlation Energy        =      -1.6580736154175506 [Eh]
	 Total Energy              =    -542.1772772572689973 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1531251400672061 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4384378342591189 [Eh]
	 SCS Correlation Energy    =      -1.5915629743263249 [Eh]
	 SCS Total Energy          =    -542.1107666161776706 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:02:54 2019
Module time:
	user time   =      14.01 seconds =       0.23 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4569.10 seconds =      76.15 minutes
	system time =      47.04 seconds =       0.78 minutes
	total time  =       1559 seconds =      25.98 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17727725726900)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.050843015977        0.000000000000        0.000000000000
        2     -542.177277257269      -79.338687535899      -79.338687535899

   => 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   -79.338688
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 13:02:55 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09822  B =      0.01086  C =      0.01038 [cm^-1]
  Rotational constants: A =   2944.44817  B =    325.70551  C =    311.15062 [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        136     136       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 2.7304721367E-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:   -30.97061701126693   -3.09706e+01   2.01618e-01 
   @DF-RHF iter   1:  -173.50090800834283   -1.42530e+02   2.13428e-01 
   @DF-RHF iter   2:  -290.07597396281784   -1.16575e+02   1.21201e-01 DIIS
   @DF-RHF iter   3:  -295.19642120568022   -5.12045e+00   2.54525e-02 DIIS
   @DF-RHF iter   4:  -296.67177594324130   -1.47535e+00   6.29862e-03 DIIS
   @DF-RHF iter   5:  -296.72468213934246   -5.29062e-02   1.12407e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72793232535236   -3.25019e-03   2.37029e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72793810199369   -5.77664e-06   7.23275e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72793810205121   -5.75255e-11   4.52518e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.440764     2A     -5.289326     3A     -5.289047  
       4A     -5.289007     5A     -1.982866     6A     -1.982778  
       7A     -1.982740     8A     -1.982449     9A     -1.982447  
      10A     -0.586688    11A     -0.107931    12A     -0.107756  
      13A     -0.106821  

    Virtual:                                                              

      14A      0.218324    15A      0.254654    16A      0.280705  
      17A      0.337731    18A      0.347750    19A      0.387675  
      20A      0.405690    21A      0.446723    22A      0.457613  
      23A      0.522496    24A      0.530429    25A      0.604735  
      26A      0.624870    27A      0.651248    28A      0.662562  
      29A      0.699587    30A      0.724977    31A      0.736548  
      32A      0.770840    33A      0.805863    34A      0.823603  
      35A      0.836840    36A      0.841048    37A      0.863656  
      38A      0.875467    39A      0.879559    40A      0.884011  
      41A      0.900506    42A      0.916740    43A      0.960750  
      44A      1.020758    45A      1.045205    46A      1.046509  
      47A      1.103664    48A      1.142750    49A      1.224395  
      50A      1.248316    51A      1.372201    52A      1.436270  
      53A      1.701496    54A      1.717286    55A      1.789501  
      56A      1.798924    57A      1.868385    58A      1.886005  
      59A      1.920035    60A      2.007435    61A      2.077245  
      62A      2.103912    63A      2.156799    64A      2.166976  
      65A      2.189309    66A      2.231900    67A      2.306401  
      68A      2.309764    69A      2.330424    70A      2.345204  
      71A      2.356123    72A      2.391062    73A      2.401694  
      74A      2.457352    75A      2.463261    76A      2.476410  
      77A      2.522235    78A      2.569496    79A      2.620687  
      80A      2.715359    81A      2.762865    82A      2.782975  
      83A      2.842314    84A      2.873803    85A      2.979918  
      86A      2.985949    87A      2.997358    88A      3.064386  
      89A      3.096449    90A      3.173636    91A      3.256501  
      92A      3.289817    93A      3.305913    94A      3.354757  
      95A      3.381687    96A      3.492357    97A      3.567381  
      98A      3.596089    99A      3.638311   100A      3.720805  
     101A      4.024627   102A      4.037558   103A      4.056901  
     104A      4.129830   105A      4.180474   106A      4.196907  
     107A      4.231411   108A      4.370653   109A      4.377387  
     110A      4.385553   111A      4.477707   112A      4.486655  
     113A      4.517244   114A      4.579286   115A      4.739229  
     116A      4.881082   117A      5.000337   118A      5.118640  
     119A      5.161334   120A      5.318749   121A      5.347579  
     122A      5.533151   123A      5.958948   124A      6.296641  
     125A      6.314229   126A      6.416598   127A      6.459576  
     128A     19.451637   129A     19.475545   130A     19.551649  
     131A     19.627776   132A     19.822465   133A     26.809813  
     134A     26.945834   135A     27.027996   136A     56.724772  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72793810205121

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.1946342059444532
    Two-Electron Energy =                 228.4666961038932698
    Total Energy =                       -296.7279381020512119


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09822  B =      0.01086  C =      0.01038 [cm^-1]
  Rotational constants: A =   2944.44817  B =    325.70551  C =    311.15062 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2981781101E-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:  -296.73241334170268   -2.96732e+02   8.37652e-04 
   @DF-RHF iter   1:  -296.74250591159483   -1.00926e-02   1.11876e-04 
   @DF-RHF iter   2:  -296.74343950963862   -9.33598e-04   3.57429e-05 DIIS
   @DF-RHF iter   3:  -296.74357015446583   -1.30645e-04   1.05973e-05 DIIS
   @DF-RHF iter   4:  -296.74357523062577   -5.07616e-06   3.49750e-06 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74357609249836   -8.61873e-07   3.23009e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357609249938   -1.02318e-12   2.94917e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464608     2A     -5.312792     3A     -5.312791  
       4A     -5.312791     5A     -2.006691     6A     -2.006690  
       7A     -2.006690     8A     -2.006685     9A     -2.006685  
      10A     -0.607673    11A     -0.126067    12A     -0.126054  
      13A     -0.126028  

    Virtual:                                                              

      14A      0.145817    15A      0.169984    16A      0.174053  
      17A      0.177259    18A      0.188929    19A      0.200674  
      20A      0.209904    21A      0.232529    22A      0.235642  
      23A      0.270648    24A      0.276346    25A      0.290432  
      26A      0.298773    27A      0.304682    28A      0.312042  
      29A      0.327042    30A      0.333120    31A      0.337848  
      32A      0.355487    33A      0.367642    34A      0.375629  
      35A      0.380908    36A      0.384301    37A      0.393097  
      38A      0.398023    39A      0.402207    40A      0.407729  
      41A      0.415240    42A      0.427279    43A      0.432515  
      44A      0.434494    45A      0.439235    46A      0.450079  
      47A      0.455958    48A      0.473964    49A      0.477694  
      50A      0.488087    51A      0.494278    52A      0.500766  
      53A      0.508565    54A      0.526970    55A      0.531371  
      56A      0.543673    57A      0.551334    58A      0.558062  
      59A      0.570545    60A      0.580574    61A      0.586785  
      62A      0.594094    63A      0.601907    64A      0.604607  
      65A      0.608847    66A      0.622568    67A      0.624640  
      68A      0.630125    69A      0.649231    70A      0.655196  
      71A      0.667087    72A      0.678416    73A      0.693505  
      74A      0.712095    75A      0.716653    76A      0.719420  
      77A      0.721517    78A      0.737207    79A      0.747903  
      80A      0.752613    81A      0.757871    82A      0.777559  
      83A      0.788588    84A      0.791457    85A      0.805309  
      86A      0.809632    87A      0.818819    88A      0.819939  
      89A      0.824727    90A      0.843622    91A      0.849955  
      92A      0.860522    93A      0.868879    94A      0.884560  
      95A      0.900639    96A      0.909889    97A      0.919308  
      98A      0.924938    99A      0.939104   100A      0.949722  
     101A      0.974513   102A      0.988533   103A      0.996443  
     104A      1.001986   105A      1.021496   106A      1.036417  
     107A      1.061132   108A      1.066158   109A      1.080333  
     110A      1.113829   111A      1.126246   112A      1.144446  
     113A      1.171192   114A      1.229113   115A      1.237911  
     116A      1.279610   117A      1.352361   118A      1.368836  
     119A      1.385899   120A      1.393858   121A      1.395370  
     122A      1.399932   123A      1.407432   124A      1.423011  
     125A      1.429393   126A      1.431917   127A      1.453178  
     128A      1.474076   129A      1.476615   130A      1.499528  
     131A      1.509892   132A      1.522240   133A      1.524277  
     134A      1.536291   135A      1.550993   136A      1.554346  
     137A      1.565108   138A      1.577351   139A      1.585630  
     140A      1.625860   141A      1.634903   142A      1.636990  
     143A      1.647860   144A      1.669133   145A      1.676581  
     146A      1.693052   147A      1.696435   148A      1.698161  
     149A      1.712716   150A      1.733904   151A      1.742345  
     152A      1.752838   153A      1.764425   154A      1.773481  
     155A      1.787257   156A      1.798323   157A      1.803083  
     158A      1.816846   159A      1.854655   160A      1.856614  
     161A      1.871687   162A      1.885048   163A      1.903845  
     164A      1.911856   165A      1.938029   166A      1.949426  
     167A      1.965441   168A      1.976501   169A      1.999055  
     170A      2.027079   171A      2.063224   172A      2.069161  
     173A      2.082462   174A      2.101283   175A      2.119156  
     176A      2.139024   177A      2.154519   178A      2.181475  
     179A      2.200193   180A      2.220361   181A      2.229856  
     182A      2.260649   183A      2.273198   184A      2.283151  
     185A      2.313445   186A      2.362428   187A      2.418831  
     188A      2.447570   189A      2.516306   190A      2.525727  
     191A      2.550419   192A      2.570946   193A      2.606200  
     194A      2.631832   195A      2.654336   196A      2.732775  
     197A      2.761592   198A      2.828788   199A      2.848214  
     200A      2.932053   201A      2.989408   202A      3.037428  
     203A      3.182629   204A      3.222313   205A      3.250118  
     206A      3.362466   207A      3.377582   208A      3.577361  
     209A      3.643849   210A      3.756287   211A      3.757172  
     212A      3.773911   213A      3.781930   214A      3.788312  
     215A      3.795199   216A      3.813472   217A      3.828690  
     218A      3.834016   219A      3.863738   220A      3.905175  
     221A      3.953660   222A      3.965660   223A      3.983067  
     224A      3.997219   225A      4.024093   226A      4.051890  
     227A      4.077799   228A      4.083750   229A      4.127775  
     230A      4.170197   231A      4.178662   232A      4.197045  
     233A      4.206816   234A      4.256642   235A      4.275410  
     236A      4.337138   237A      4.356616   238A      4.371163  
     239A      4.383133   240A      4.400954   241A      4.441698  
     242A      4.468055   243A      4.502123   244A      4.520836  
     245A      4.534254   246A      4.548909   247A      4.585787  
     248A      4.624320   249A      4.639943   250A      4.679932  
     251A      4.700753   252A      4.728008   253A      4.738399  
     254A      4.746777   255A      4.764825   256A      4.773939  
     257A      4.800952   258A      4.814606   259A      4.818670  
     260A      4.838940   261A      4.840245   262A      4.879533  
     263A      4.883711   264A      4.909651   265A      4.919879  
     266A      4.927697   267A      4.929427   268A      4.959541  
     269A      4.972155   270A      4.987946   271A      4.989702  
     272A      4.996091   273A      5.005862   274A      5.017696  
     275A      5.028405   276A      5.034778   277A      5.057489  
     278A      5.062546   279A      5.086307   280A      5.097652  
     281A      5.139646   282A      5.145246   283A      5.168339  
     284A      5.177984   285A      5.201526   286A      5.228717  
     287A      5.240175   288A      5.311991   289A      5.314207  
     290A      5.350108   291A      5.374833   292A      5.401223  
     293A      5.443731   294A      5.453911   295A      5.517716  
     296A      5.539222   297A      5.567223   298A      5.608368  
     299A      5.620578   300A      5.631365   301A      5.693843  
     302A      5.764597   303A      5.864490   304A      5.916868  
     305A      5.938364   306A      5.991199   307A      6.013284  
     308A      6.077516   309A      6.126508   310A      6.180717  
     311A      6.286285   312A      6.298176   313A      6.318944  
     314A      6.410237   315A      6.442008   316A      6.452343  
     317A      6.525513   318A      6.548704   319A      6.565642  
     320A      6.604594   321A      6.631004   322A      6.676282  
     323A      6.718627   324A      6.837309   325A      6.846456  
     326A      6.883731   327A      6.888686   328A      7.021376  
     329A      7.064956   330A      7.173469   331A      7.210273  
     332A      7.224170   333A      7.324697   334A      7.378045  
     335A      7.398210   336A      7.447504   337A      7.487412  
     338A      7.497253   339A      7.545656   340A      7.581679  
     341A      7.640491   342A      7.656671   343A      7.680233  
     344A      7.752207   345A      7.871732   346A      7.921339  
     347A      8.004251   348A      8.025000   349A      8.051734  
     350A      8.133764   351A      8.184029   352A      8.250742  
     353A      8.425069   354A      8.450442   355A      8.753422  
     356A      8.799529   357A      8.895386   358A      8.936511  
     359A      9.014890   360A      9.502634   361A      9.537275  
     362A      9.591698   363A      9.679313   364A      9.880443  
     365A      9.927640   366A     11.589186   367A     11.758874  
     368A     15.023982   369A     15.077974   370A     15.425679  
     371A     35.535443   372A     35.566657   373A     35.751007  
     374A     43.893661   375A     67.460706   376A     67.678472  
     377A     94.769530   378A     94.871060   379A     95.308116  
     380A    118.989338  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357609249938

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6426614921986129
    Two-Electron Energy =                 227.8990853996992598
    Total Energy =                       -296.7435760924993247



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:    33.1044      Y:   -29.4682      Z:  -155.9024

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6473      Z:   162.1391

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1791      Z:     6.2367     Total:     6.4839

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9969      Z:    15.8522     Total:    16.4804


*** tstop() called on g1 at Wed Mar 13 13:03:24 2019
Module time:
	user time   =      89.14 seconds =       1.49 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =         29 seconds =       0.48 minutes
Total time:
	user time   =    4658.66 seconds =      77.64 minutes
	system time =      47.58 seconds =       0.79 minutes
	total time  =       1589 seconds =      26.48 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:03:24 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435760924993815 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2127812772101773 [Eh]
	 Opposite-Spin Energy      =      -0.3835652313602286 [Eh]
	 Correlation Energy        =      -0.5963465085704058 [Eh]
	 Total Energy              =    -297.3399226010698158 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0709270924033924 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4602782776322742 [Eh]
	 SCS Correlation Energy    =      -0.5312053700356667 [Eh]
	 SCS Total Energy          =    -297.2747814625350316 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:03:27 2019
Module time:
	user time   =       9.96 seconds =       0.17 minutes
	system time =       0.27 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    4668.62 seconds =      77.81 minutes
	system time =      47.85 seconds =       0.80 minutes
	total time  =       1592 seconds =      26.53 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33992260106982)

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


*** tstart() called on g1
*** at Wed Mar 13 13:03:27 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09822  B =      0.01086  C =      0.01038 [cm^-1]
  Rotational constants: A =   2944.44817  B =    325.70551  C =    311.15062 [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        136     136       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 2.7304721367E-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:  -241.09119124240979   -2.41091e+02   6.44944e-02 
   @DF-RHF iter   1:  -243.22994501039392   -2.13875e+00   8.12813e-03 
   @DF-RHF iter   2:  -243.36141271571270   -1.31468e-01   3.33934e-03 DIIS
   @DF-RHF iter   3:  -243.38538348423660   -2.39708e-02   7.95212e-04 DIIS
   @DF-RHF iter   4:  -243.38765752599085   -2.27404e-03   1.99079e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38783381311080   -1.76287e-04   6.42715e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38783381492999   -1.81919e-09   3.46575e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794241     2A    -15.792777     3A    -15.792266  
       4A    -11.601453     5A    -11.447628     6A     -1.525818  
       7A     -1.390184     8A     -1.376027     9A     -1.136287  
      10A     -1.038156    11A     -0.980278    12A     -0.940912  
      13A     -0.865506    14A     -0.861874    15A     -0.828153  
      16A     -0.801556    17A     -0.746947    18A     -0.727979  
      19A     -0.624088    20A     -0.594614  

    Virtual:                                                              

      21A     -0.018922    22A      0.005289    23A      0.018681  
      24A      0.022912    25A      0.046479    26A      0.055922  
      27A      0.082447    28A      0.110947    29A      0.117382  
      30A      0.121278    31A      0.136342    32A      0.153991  
      33A      0.170665    34A      0.209980    35A      0.262509  
      36A      0.317756    37A      0.325587    38A      0.373352  
      39A      0.492000    40A      0.512802    41A      0.521698  
      42A      0.547600    43A      0.564577    44A      0.571688  
      45A      0.583877    46A      0.699111    47A      0.705308  
      48A      0.723146    49A      0.724501    50A      0.742917  
      51A      0.777304    52A      0.786405    53A      0.815282  
      54A      0.827741    55A      0.856864    56A      0.874904  
      57A      0.886738    58A      0.902506    59A      0.908984  
      60A      0.940060    61A      0.952737    62A      0.960979  
      63A      0.980602    64A      1.017991    65A      1.051942  
      66A      1.074502    67A      1.096169    68A      1.114807  
      69A      1.124978    70A      1.186135    71A      1.225587  
      72A      1.245589    73A      1.289630    74A      1.296984  
      75A      1.301722    76A      1.379158    77A      1.398675  
      78A      1.434612    79A      1.460854    80A      1.522444  
      81A      1.623212    82A      1.672910    83A      1.744654  
      84A      1.786458    85A      1.856020    86A      1.892645  
      87A      1.900116    88A      1.929647    89A      1.941996  
      90A      1.955134    91A      1.981108    92A      2.003052  
      93A      2.020042    94A      2.077048    95A      2.096412  
      96A      2.113851    97A      2.173035    98A      2.271073  
      99A      2.335135   100A      2.417417   101A      2.427465  
     102A      2.433303   103A      2.503005   104A      2.562645  
     105A      2.601711   106A      2.629556   107A      2.652782  
     108A      2.686478   109A      2.778384   110A      2.805004  
     111A      2.930221   112A      2.972557   113A      3.068620  
     114A      3.117636   115A      3.145753   116A      3.165869  
     117A      3.190407   118A      3.257716   119A      3.339172  
     120A      3.386118   121A      3.419402   122A      3.809710  
     123A      3.875631   124A      7.718811   125A      7.728264  
     126A      7.778927   127A      9.190712   128A     10.140274  
     129A     10.142006   130A     10.153530   131A     10.172648  
     132A     10.191008   133A     53.973875   134A     54.015090  
     135A     54.242826   136A    128.448825  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38783381492999

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9282460646603568
    Two-Electron Energy =                 266.0973803654030121
    Total Energy =                       -243.3878338149299907


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09822  B =      0.01086  C =      0.01038 [cm^-1]
  Rotational constants: A =   2944.44817  B =    325.70551  C =    311.15062 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2981781101E-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:  -243.52221995958098   -2.43522e+02   1.00154e-02 
   @DF-RHF iter   1:  -243.66296748877110   -1.40748e-01   3.16595e-04 
   @DF-RHF iter   2:  -243.66388414461767   -9.16656e-04   5.61222e-05 DIIS
   @DF-RHF iter   3:  -243.66394634648887   -6.22019e-05   2.08869e-05 DIIS
   @DF-RHF iter   4:  -243.66395580571435   -9.45923e-06   5.20065e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66395678046572   -9.74751e-07   1.13637e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66395678046609   -3.69482e-13   5.24629e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789511     2A    -15.789439     3A    -15.787251  
       4A    -11.595783     5A    -11.440131     6A     -1.535230  
       7A     -1.400485     8A     -1.387173     9A     -1.142987  
      10A     -1.042019    11A     -0.976985    12A     -0.938372  
      13A     -0.861721    14A     -0.859002    15A     -0.826257  
      16A     -0.797607    17A     -0.745564    18A     -0.727195  
      19A     -0.622302    20A     -0.592881  

    Virtual:                                                              

      21A     -0.082122    22A     -0.062345    23A     -0.055976  
      24A     -0.046806    25A     -0.028067    26A     -0.022998  
      27A     -0.020527    28A     -0.015102    29A     -0.009058  
      30A     -0.001251    31A      0.004534    32A      0.035919  
      33A      0.045873    34A      0.048141    35A      0.053495  
      36A      0.059324    37A      0.070195    38A      0.074559  
      39A      0.079610    40A      0.089512    41A      0.095133  
      42A      0.104815    43A      0.110660    44A      0.124203  
      45A      0.131275    46A      0.133037    47A      0.137552  
      48A      0.144723    49A      0.153372    50A      0.162374  
      51A      0.165777    52A      0.173782    53A      0.181071  
      54A      0.185250    55A      0.192544    56A      0.198823  
      57A      0.204104    58A      0.212558    59A      0.216501  
      60A      0.225880    61A      0.233035    62A      0.235402  
      63A      0.249839    64A      0.259494    65A      0.266976  
      66A      0.279077    67A      0.280512    68A      0.285672  
      69A      0.291582    70A      0.299297    71A      0.310747  
      72A      0.317483    73A      0.320331    74A      0.323400  
      75A      0.329765    76A      0.334389    77A      0.346439  
      78A      0.356819    79A      0.367754    80A      0.374775  
      81A      0.391419    82A      0.396241    83A      0.406295  
      84A      0.412092    85A      0.415558    86A      0.425252  
      87A      0.428132    88A      0.437096    89A      0.445022  
      90A      0.450930    91A      0.462060    92A      0.472814  
      93A      0.475481    94A      0.487248    95A      0.513395  
      96A      0.523704    97A      0.538043    98A      0.545456  
      99A      0.553915   100A      0.559081   101A      0.570279  
     102A      0.602473   103A      0.615127   104A      0.623455  
     105A      0.634611   106A      0.638497   107A      0.646043  
     108A      0.656762   109A      0.666291   110A      0.672770  
     111A      0.681373   112A      0.696090   113A      0.709917  
     114A      0.719132   115A      0.727797   116A      0.736782  
     117A      0.749856   118A      0.769675   119A      0.785753  
     120A      0.791041   121A      0.810967   122A      0.821430  
     123A      0.824042   124A      0.835053   125A      0.852628  
     126A      0.855832   127A      0.884003   128A      0.908631  
     129A      0.916334   130A      0.939323   131A      0.953188  
     132A      0.962901   133A      0.975552   134A      0.997083  
     135A      1.004998   136A      1.018176   137A      1.033584  
     138A      1.049623   139A      1.072138   140A      1.081152  
     141A      1.096744   142A      1.126366   143A      1.135162  
     144A      1.156021   145A      1.162177   146A      1.175433  
     147A      1.196025   148A      1.203873   149A      1.220779  
     150A      1.226929   151A      1.261032   152A      1.285289  
     153A      1.295613   154A      1.312367   155A      1.340912  
     156A      1.349756   157A      1.373391   158A      1.381220  
     159A      1.382305   160A      1.434206   161A      1.442852  
     162A      1.464094   163A      1.495704   164A      1.507272  
     165A      1.526426   166A      1.553685   167A      1.578680  
     168A      1.601455   169A      1.629293   170A      1.636185  
     171A      1.646732   172A      1.664325   173A      1.694396  
     174A      1.728195   175A      1.732836   176A      1.814173  
     177A      1.844434   178A      1.862367   179A      1.870367  
     180A      1.876365   181A      1.881411   182A      1.903645  
     183A      1.907330   184A      1.929970   185A      1.939292  
     186A      1.945713   187A      1.960567   188A      1.978072  
     189A      1.991876   190A      2.002239   191A      2.022769  
     192A      2.050937   193A      2.076788   194A      2.104072  
     195A      2.116507   196A      2.159534   197A      2.213410  
     198A      2.214806   199A      2.239778   200A      2.256093  
     201A      2.286481   202A      2.300062   203A      2.333248  
     204A      2.391184   205A      2.412050   206A      2.428597  
     207A      2.442523   208A      2.531317   209A      2.642143  
     210A      2.659419   211A      2.686243   212A      2.741225  
     213A      2.756495   214A      2.811057   215A      2.836382  
     216A      2.887847   217A      2.904686   218A      2.936957  
     219A      2.972570   220A      2.987722   221A      3.008520  
     222A      3.017375   223A      3.034318   224A      3.047157  
     225A      3.073432   226A      3.083859   227A      3.150232  
     228A      3.175996   229A      3.191692   230A      3.223296  
     231A      3.237080   232A      3.242475   233A      3.267225  
     234A      3.287723   235A      3.292771   236A      3.300048  
     237A      3.307092   238A      3.318471   239A      3.341414  
     240A      3.352195   241A      3.361202   242A      3.382023  
     243A      3.419089   244A      3.439416   245A      3.469580  
     246A      3.499234   247A      3.526723   248A      3.547060  
     249A      3.567285   250A      3.595288   251A      3.605273  
     252A      3.639360   253A      3.650235   254A      3.669255  
     255A      3.670568   256A      3.694893   257A      3.744182  
     258A      3.765812   259A      3.802868   260A      3.830927  
     261A      3.889793   262A      3.926073   263A      3.935232  
     264A      3.953132   265A      3.965352   266A      4.026152  
     267A      4.038939   268A      4.055637   269A      4.092809  
     270A      4.102004   271A      4.135052   272A      4.146532  
     273A      4.186967   274A      4.196638   275A      4.210612  
     276A      4.219721   277A      4.232460   278A      4.240393  
     279A      4.250010   280A      4.275474   281A      4.289526  
     282A      4.307807   283A      4.314960   284A      4.354585  
     285A      4.363595   286A      4.409358   287A      4.435684  
     288A      4.440214   289A      4.465289   290A      4.489593  
     291A      4.512130   292A      4.544301   293A      4.567686  
     294A      4.587096   295A      4.611305   296A      4.632586  
     297A      4.691105   298A      4.719857   299A      4.825113  
     300A      4.873987   301A      4.919474   302A      4.943250  
     303A      4.948173   304A      4.967047   305A      4.983201  
     306A      4.994496   307A      5.020396   308A      5.031271  
     309A      5.060700   310A      5.077628   311A      5.115647  
     312A      5.153720   313A      5.206817   314A      5.243428  
     315A      5.273555   316A      5.278991   317A      5.336056  
     318A      5.393148   319A      5.397805   320A      5.411867  
     321A      5.462009   322A      5.498980   323A      5.518495  
     324A      5.560454   325A      5.572346   326A      5.583993  
     327A      5.618119   328A      5.640705   329A      5.678328  
     330A      5.746085   331A      5.781015   332A      5.813340  
     333A      5.824232   334A      5.863412   335A      5.882338  
     336A      5.889853   337A      5.943075   338A      5.989634  
     339A      6.014118   340A      6.034368   341A      6.087267  
     342A      6.113658   343A      6.153891   344A      6.172113  
     345A      6.318192   346A      6.442993   347A      6.601948  
     348A      6.737498   349A      6.814946   350A      6.977752  
     351A      7.051301   352A      7.127145   353A      7.163324  
     354A      7.319320   355A     10.056268   356A     10.075756  
     357A     10.076677   358A     10.079814   359A     10.091095  
     360A     10.102054   361A     10.120209   362A     10.128421  
     363A     10.155116   364A     10.363923   365A     12.574142  
     366A     12.579379   367A     12.635812   368A     12.660690  
     369A     12.666306   370A     17.048839   371A     24.415245  
     372A     24.756314   373A     34.018157   374A     34.091902  
     375A     34.519612   376A     84.047972   377A     84.084657  
     378A     84.297404   379A     88.260982   380A    289.012554  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66395678046609

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4981831336713185
    Two-Electron Energy =                 266.3911944688778703
    Total Energy =                       -243.6639567804660942



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:     0.5627      Z:     0.0000

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5627      Z:     0.0000     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4302      Z:     0.0001     Total:     1.4304


*** tstop() called on g1 at Wed Mar 13 13:04:12 2019
Module time:
	user time   =     102.27 seconds =       1.70 minutes
	system time =       0.79 seconds =       0.01 minutes
	total time  =         45 seconds =       0.75 minutes
Total time:
	user time   =    4770.90 seconds =      79.52 minutes
	system time =      48.64 seconds =       0.81 minutes
	total time  =       1637 seconds =      27.28 minutes

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


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639567804660942 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393645176685801 [Eh]
	 Opposite-Spin Energy      =      -0.8070241030104086 [Eh]
	 Correlation Energy        =      -1.0463886206789887 [Eh]
	 Total Energy              =    -244.7103454011450765 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797881725561934 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9684289236124903 [Eh]
	 SCS Correlation Energy    =      -1.0482170961686836 [Eh]
	 SCS Total Energy          =    -244.7121738766347789 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:04:16 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   =    4781.50 seconds =      79.69 minutes
	system time =      48.99 seconds =       0.82 minutes
	total time  =       1641 seconds =      27.35 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71034540114508)

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


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


*** tstart() called on g1
*** at Wed Mar 13 13:04:16 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09822  B =      0.01086  C =      0.01038 [cm^-1]
  Rotational constants: A =   2944.44817  B =    325.70551  C =    311.15062 [MHz]
  Nuclear repulsion =  337.114634516732849

  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        136     136       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 2.7304721367E-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:  -288.42422218183577   -2.88424e+02   2.05219e-01 
   @DF-RHF iter   1:  -432.04278310460097   -1.43619e+02   1.94366e-01 
   @DF-RHF iter   2:  -440.46704488565035   -8.42426e+00   1.65585e-01 DIIS
   @DF-RHF iter   3:  -509.56810955114946   -6.91011e+01   8.63780e-02 DIIS
   @DF-RHF iter   4:  -462.25760481198751    4.73105e+01   7.59466e-02 DIIS
   @DF-RHF iter   5:  -522.49471533753649   -6.02371e+01   5.12906e-02 DIIS
   @DF-RHF iter   6:  -538.67893182915850   -1.61842e+01   1.80290e-02 DIIS
   @DF-RHF iter   7:  -539.44386595845026   -7.64934e-01   9.84091e-03 DIIS
   @DF-RHF iter   8:  -540.12793584780115   -6.84070e-01   3.61865e-03 SOSCF, nmicro = 11
   @DF-RHF iter   9:  -540.21773239096365   -8.97965e-02   1.92848e-03 SOSCF, nmicro = 9
   @DF-RHF iter  10:  -540.22993026872246   -1.21979e-02   8.29119e-05 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.23001482446352   -8.45557e-05   1.65850e-06 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.23001483368739   -9.22387e-09   8.14629e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.658215     2A    -15.657145     3A    -15.643152  
       4A    -11.460289     5A    -11.302645     6A     -7.565518  
       7A     -5.414061     8A     -5.413923     9A     -5.413810  
      10A     -2.107715    11A     -2.107698    12A     -2.107582  
      13A     -2.107455    14A     -2.107434    15A     -1.383616  
      16A     -1.246183    17A     -1.239839    18A     -0.992788  
      19A     -0.899453    20A     -0.840806    21A     -0.804695  
      22A     -0.728541    23A     -0.726189    24A     -0.721322  
      25A     -0.677704    26A     -0.657592    27A     -0.604364  
      28A     -0.585197    29A     -0.489884    30A     -0.448476  
      31A     -0.235573    32A     -0.234627    33A     -0.233852  

    Virtual:                                                              

      34A      0.110343    35A      0.146601    36A      0.152470  
      37A      0.157099    38A      0.179825    39A      0.202780  
      40A      0.239110    41A      0.251431    42A      0.279372  
      43A      0.322114    44A      0.369707    45A      0.449955  
      46A      0.460749    47A      0.504274    48A      0.541684  
      49A      0.625445    50A      0.629102    51A      0.645217  
      52A      0.650507    53A      0.674005    54A      0.688657  
      55A      0.694854    56A      0.714665    57A      0.716287  
      58A      0.731929    59A      0.755568    60A      0.757971  
      61A      0.765358    62A      0.803492    63A      0.837264  
      64A      0.854392    65A      0.868498    66A      0.889091  
      67A      0.896427    68A      0.921794    69A      0.926339  
      70A      0.946861    71A      0.958614    72A      0.995697  
      73A      1.019482    74A      1.022562    75A      1.076287  
      76A      1.126087    77A      1.161007    78A      1.252910  
      79A      1.275328    80A      1.352797    81A      1.368342  
      82A      1.422282    83A      1.430549    84A      1.437026  
      85A      1.517761    86A      1.539040    87A      1.572246  
      88A      1.596966    89A      1.662267    90A      1.765330  
      91A      1.817961    92A      1.876756    93A      1.917938  
      94A      1.993123    95A      2.035004    96A      2.040385  
      97A      2.064365    98A      2.076878    99A      2.092980  
     100A      2.121150   101A      2.141255   102A      2.157596  
     103A      2.220670   104A      2.235332   105A      2.254376  
     106A      2.313297   107A      2.408704   108A      2.477527  
     109A      2.549120   110A      2.566903   111A      2.573607  
     112A      2.643927   113A      2.704132   114A      2.742353  
     115A      2.767570   116A      2.789799   117A      2.821958  
     118A      2.922290   119A      2.948274   120A      3.072141  
     121A      3.113559   122A      3.210763   123A      3.263429  
     124A      3.290757   125A      3.306012   126A      3.327787  
     127A      3.395858   128A      3.473727   129A      3.519445  
     130A      3.561645   131A      3.949914   132A      4.013095  
     133A     19.328268   134A     19.351560   135A     19.480270  
     136A     56.600052  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.23001483368739

   => Energetics <=

    Nuclear Repulsion Energy =            337.1146345167328491
    One-Electron Energy =               -1519.0546156079749380
    Two-Electron Energy =                 641.7099662575546972
    Total Energy =                       -540.2300148336873917


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09822  B =      0.01086  C =      0.01038 [cm^-1]
  Rotational constants: A =   2944.44817  B =    325.70551  C =    311.15062 [MHz]
  Nuclear repulsion =  337.114634516732849

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2981781101E-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:  -540.36900146480571   -5.40369e+02   1.00489e-02 
   @DF-RHF iter   1:  -540.51949541590420   -1.50494e-01   3.33567e-04 
   @DF-RHF iter   2:  -540.52111033284382   -1.61492e-03   6.57528e-05 DIIS
   @DF-RHF iter   3:  -540.52124898049340   -1.38648e-04   2.70656e-05 DIIS
   @DF-RHF iter   4:  -540.52126865706441   -1.96766e-05   8.28941e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.52127203366285   -3.37660e-06   6.18492e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.52127203366376   -9.09495e-13   4.83397e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.654419     2A    -15.653110     3A    -15.642789  
       4A    -11.455807     5A    -11.296948     6A     -7.586213  
       7A     -5.434607     8A     -5.434497     9A     -5.434232  
      10A     -2.128664    11A     -2.128654    12A     -2.128355  
      13A     -2.128247    14A     -2.128191    15A     -1.394603  
      16A     -1.258034    17A     -1.251959    18A     -1.000970  
      19A     -0.904151    20A     -0.838759    21A     -0.803073  
      22A     -0.738450    23A     -0.725897    24A     -0.723571  
      25A     -0.679166    26A     -0.655349    27A     -0.604480  
      28A     -0.585860    29A     -0.488481    30A     -0.448743  
      31A     -0.252806    32A     -0.251360    33A     -0.250703  

    Virtual:                                                              

      34A      0.030608    35A      0.057058    36A      0.060535  
      37A      0.084649    38A      0.089450    39A      0.094143  
      40A      0.098528    41A      0.101236    42A      0.104178  
      43A      0.126312    44A      0.147694    45A      0.154326  
      46A      0.160089    47A      0.173691    48A      0.180882  
      49A      0.184709    50A      0.194214    51A      0.206944  
      52A      0.214417    53A      0.231114    54A      0.234064  
      55A      0.240202    56A      0.252144    57A      0.260011  
      58A      0.265501    59A      0.277030    60A      0.285528  
      61A      0.287266    62A      0.291118    63A      0.300277  
      64A      0.302232    65A      0.308633    66A      0.312191  
      67A      0.319004    68A      0.327596    69A      0.330331  
      70A      0.339790    71A      0.343052    72A      0.353588  
      73A      0.364067    74A      0.371525    75A      0.374617  
      76A      0.385454    77A      0.396962    78A      0.408091  
      79A      0.414337    80A      0.419892    81A      0.427335  
      82A      0.430809    83A      0.433054    84A      0.443574  
      85A      0.448721    86A      0.455799    87A      0.473536  
      88A      0.481688    89A      0.484811    90A      0.489544  
      91A      0.497630    92A      0.506107    93A      0.510470  
      94A      0.530135    95A      0.531893    96A      0.540191  
      97A      0.545065    98A      0.552194    99A      0.558150  
     100A      0.559007   101A      0.570861   102A      0.577014  
     103A      0.587910   104A      0.592354   105A      0.600586  
     106A      0.608788   107A      0.630555   108A      0.634705  
     109A      0.650464   110A      0.657124   111A      0.665103  
     112A      0.684643   113A      0.694405   114A      0.708119  
     115A      0.719415   116A      0.725492   117A      0.734984  
     118A      0.764405   119A      0.765644   120A      0.776580  
     121A      0.794452   122A      0.809673   123A      0.835531  
     124A      0.842879   125A      0.863639   126A      0.875803  
     127A      0.890481   128A      0.905214   129A      0.913466  
     130A      0.918927   131A      0.935136   132A      0.937927  
     133A      0.949622   134A      0.958902   135A      0.975973  
     136A      1.005173   137A      1.024386   138A      1.031493  
     139A      1.048530   140A      1.068308   141A      1.080029  
     142A      1.093833   143A      1.112290   144A      1.121601  
     145A      1.131189   146A      1.145847   147A      1.150506  
     148A      1.173636   149A      1.192506   150A      1.209505  
     151A      1.219176   152A      1.245850   153A      1.249213  
     154A      1.261781   155A      1.275312   156A      1.279082  
     157A      1.284401   158A      1.295186   159A      1.310490  
     160A      1.325440   161A      1.338707   162A      1.341849  
     163A      1.354420   164A      1.364144   165A      1.379614  
     166A      1.393141   167A      1.405802   168A      1.439108  
     169A      1.457284   170A      1.460855   171A      1.483764  
     172A      1.496090   173A      1.512569   174A      1.525043  
     175A      1.528494   176A      1.567508   177A      1.571721  
     178A      1.596161   179A      1.622597   180A      1.637512  
     181A      1.653098   182A      1.668103   183A      1.683038  
     184A      1.691969   185A      1.725232   186A      1.741689  
     187A      1.776243   188A      1.777075   189A      1.793594  
     190A      1.808206   191A      1.836487   192A      1.849740  
     193A      1.877303   194A      1.937699   195A      1.945668  
     196A      1.957271   197A      1.995871   198A      2.016643  
     199A      2.027612   200A      2.032295   201A      2.065304  
     202A      2.085985   203A      2.103036   204A      2.117686  
     205A      2.128245   206A      2.135458   207A      2.161832  
     208A      2.191158   209A      2.226737   210A      2.236630  
     211A      2.384777   212A      2.400897   213A      2.450553  
     214A      2.525701   215A      2.557283   216A      2.578847  
     217A      2.673583   218A      2.770389   219A      2.788595  
     220A      2.808505   221A      2.872473   222A      2.884816  
     223A      2.944480   224A      2.966587   225A      3.018750  
     226A      3.042531   227A      3.073643   228A      3.105108  
     229A      3.125875   230A      3.148923   231A      3.154565  
     232A      3.170036   233A      3.182858   234A      3.209129  
     235A      3.217794   236A      3.289552   237A      3.311827  
     238A      3.331197   239A      3.356460   240A      3.369129  
     241A      3.375998   242A      3.402577   243A      3.418471  
     244A      3.424709   245A      3.431579   246A      3.446640  
     247A      3.450234   248A      3.474426   249A      3.475357  
     250A      3.497163   251A      3.504586   252A      3.555401  
     253A      3.570907   254A      3.599776   255A      3.633369  
     256A      3.636570   257A      3.640018   258A      3.652814  
     259A      3.659817   260A      3.675709   261A      3.682703  
     262A      3.697005   263A      3.704854   264A      3.714922  
     265A      3.731662   266A      3.738127   267A      3.759715  
     268A      3.784529   269A      3.799377   270A      3.817003  
     271A      3.823315   272A      3.836559   273A      3.886103  
     274A      3.926893   275A      3.942149   276A      3.969448  
     277A      4.033167   278A      4.063091   279A      4.073784  
     280A      4.095975   281A      4.103264   282A      4.164751  
     283A      4.174099   284A      4.195633   285A      4.231939  
     286A      4.239719   287A      4.272397   288A      4.288311  
     289A      4.323598   290A      4.338947   291A      4.349180  
     292A      4.360922   293A      4.369966   294A      4.389598  
     295A      4.408920   296A      4.411223   297A      4.436604  
     298A      4.445730   299A      4.490724   300A      4.499735  
     301A      4.543131   302A      4.570473   303A      4.577039  
     304A      4.605229   305A      4.631850   306A      4.647605  
     307A      4.682336   308A      4.705916   309A      4.725912  
     310A      4.750202   311A      4.774482   312A      4.835815  
     313A      4.855749   314A      4.960013   315A      5.012928  
     316A      5.014244   317A      5.057485   318A      5.076854  
     319A      5.085172   320A      5.105923   321A      5.120839  
     322A      5.135262   323A      5.160417   324A      5.168945  
     325A      5.206562   326A      5.215318   327A      5.253542  
     328A      5.293570   329A      5.350167   330A      5.380138  
     331A      5.412336   332A      5.420194   333A      5.472536  
     334A      5.533273   335A      5.538233   336A      5.551770  
     337A      5.603052   338A      5.637483   339A      5.660628  
     340A      5.699948   341A      5.709444   342A      5.728389  
     343A      5.761589   344A      5.781686   345A      5.818962  
     346A      5.880937   347A      5.920095   348A      5.948864  
     349A      5.963053   350A      6.003549   351A      6.022158  
     352A      6.028914   353A      6.078339   354A      6.130791  
     355A      6.151543   356A      6.172002   357A      6.226403  
     358A      6.253854   359A      6.295117   360A      6.306418  
     361A      6.455496   362A      6.584376   363A      6.739572  
     364A      6.873849   365A      6.950211   366A      7.113352  
     367A      7.185934   368A      7.265052   369A      7.297121  
     370A      7.456600   371A     24.555245   372A     24.899075  
     373A     34.152729   374A     34.233670   375A     34.658364  
     376A     35.413935   377A     35.445131   378A     35.629126  
     379A     43.772002   380A    118.867986  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52127203366376

   => Energetics <=

    Nuclear Repulsion Energy =            337.1146345167328491
    One-Electron Energy =               -1519.0895140755765169
    Two-Electron Energy =                 641.4536075251799048
    Total Energy =                       -540.5212720336637631



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:    33.1044      Y:   -29.4682      Z:  -155.9024

  Electronic Dipole Moment: [e a0]
     X:   -34.2217      Y:    31.0301      Z:   161.1400

  Dipole Moment: [e a0]
     X:    -1.1173      Y:     1.5619      Z:     5.2376     Total:     5.5786

  Dipole Moment: [D]
     X:    -2.8399      Y:     3.9701      Z:    13.3127     Total:    14.1794


*** tstop() called on g1 at Wed Mar 13 13:04:52 2019
Module time:
	user time   =     116.59 seconds =       1.94 minutes
	system time =       1.11 seconds =       0.02 minutes
	total time  =         36 seconds =       0.60 minutes
Total time:
	user time   =    4898.09 seconds =      81.63 minutes
	system time =      50.10 seconds =       0.84 minutes
	total time  =       1677 seconds =      27.95 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:04:52 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.5212720336637631 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4583715824152023 [Eh]
	 Opposite-Spin Energy      =      -1.1973674384572530 [Eh]
	 Correlation Energy        =      -1.6557390208724554 [Eh]
	 Total Energy              =    -542.1770110545362513 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1527905274717341 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4368409261487036 [Eh]
	 SCS Correlation Energy    =      -1.5896314536204377 [Eh]
	 SCS Total Energy          =    -542.1109034872841903 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:04:57 2019
Module time:
	user time   =      13.51 seconds =       0.23 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    4911.60 seconds =      81.86 minutes
	system time =      50.55 seconds =       0.84 minutes
	total time  =       1682 seconds =      28.03 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17701105453625)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.050268002215        0.000000000000        0.000000000000
        2     -542.177011054536      -79.532469390632      -79.532469390632

   => 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   -79.532469
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 13:04:57 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09799  B =      0.01030  C =      0.00986 [cm^-1]
  Rotational constants: A =   2937.81382  B =    308.83377  C =    295.69483 [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        136     136       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 2.7419146953E-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:   -30.97061606841414   -3.09706e+01   2.00126e-01 
   @DF-RHF iter   1:  -172.73142627768146   -1.41761e+02   2.13238e-01 
   @DF-RHF iter   2:  -290.08864679020564   -1.17357e+02   1.21236e-01 DIIS
   @DF-RHF iter   3:  -295.19241074183611   -5.10376e+00   2.54867e-02 DIIS
   @DF-RHF iter   4:  -296.67141687085450   -1.47901e+00   6.31215e-03 DIIS
   @DF-RHF iter   5:  -296.72448073561003   -5.30639e-02   1.13031e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72777136699983   -3.29063e-03   2.40627e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72777732046552   -5.95347e-06   7.47528e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72777732052646   -6.09361e-11   4.42842e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.440365     2A     -5.288925     3A     -5.288651  
       4A     -5.288611     5A     -1.982464     6A     -1.982378  
       7A     -1.982341     8A     -1.982053     9A     -1.982051  
      10A     -0.586372    11A     -0.107653    12A     -0.107491  
      13A     -0.106542  

    Virtual:                                                              

      14A      0.215548    15A      0.252458    16A      0.278311  
      17A      0.335504    18A      0.345443    19A      0.384946  
      20A      0.402683    21A      0.444444    22A      0.455263  
      23A      0.520108    24A      0.526857    25A      0.601885  
      26A      0.621372    27A      0.650010    28A      0.660425  
      29A      0.696479    30A      0.721957    31A      0.735186  
      32A      0.767257    33A      0.808253    34A      0.820794  
      35A      0.836681    36A      0.840275    37A      0.861501  
      38A      0.872708    39A      0.880352    40A      0.883453  
      41A      0.898297    42A      0.912680    43A      0.951637  
      44A      1.012924    45A      1.035413    46A      1.042472  
      47A      1.091920    48A      1.132091    49A      1.218845  
      50A      1.242751    51A      1.367310    52A      1.430441  
      53A      1.696164    54A      1.714029    55A      1.785883  
      56A      1.796113    57A      1.864857    58A      1.881943  
      59A      1.914561    60A      2.003085    61A      2.073767  
      62A      2.098654    63A      2.154533    64A      2.164376  
      65A      2.185383    66A      2.226731    67A      2.300676  
      68A      2.306507    69A      2.326686    70A      2.341695  
      71A      2.351614    72A      2.387800    73A      2.398715  
      74A      2.454758    75A      2.460610    76A      2.472955  
      77A      2.518598    78A      2.565608    79A      2.615233  
      80A      2.711387    81A      2.759724    82A      2.779217  
      83A      2.838558    84A      2.863141    85A      2.974723  
      86A      2.982028    87A      2.990942    88A      3.060057  
      89A      3.092114    90A      3.170020    91A      3.252757  
      92A      3.283876    93A      3.296967    94A      3.349237  
      95A      3.377928    96A      3.488570    97A      3.563676  
      98A      3.592146    99A      3.634230   100A      3.716689  
     101A      4.020590   102A      4.034516   103A      4.054051  
     104A      4.125995   105A      4.176186   106A      4.194028  
     107A      4.227410   108A      4.364562   109A      4.372335  
     110A      4.381842   111A      4.474030   112A      4.483376  
     113A      4.511824   114A      4.573605   115A      4.735081  
     116A      4.877351   117A      4.995860   118A      5.114516  
     119A      5.156809   120A      5.315086   121A      5.343824  
     122A      5.529590   123A      5.954654   124A      6.293946  
     125A      6.311196   126A      6.413546   127A      6.455572  
     128A     19.448612   129A     19.471593   130A     19.546286  
     131A     19.617225   132A     19.818080   133A     26.805436  
     134A     26.941140   135A     27.024466   136A     56.714009  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72777732052646

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2037639421993163
    Two-Electron Energy =                 228.4759866216728597
    Total Energy =                       -296.7277773205264566


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09799  B =      0.01030  C =      0.00986 [cm^-1]
  Rotational constants: A =   2937.81382  B =    308.83377  C =    295.69483 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2988709214E-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:  -296.73224927298810   -2.96732e+02   8.46956e-04 
   @DF-RHF iter   1:  -296.74249789266048   -1.02486e-02   1.12652e-04 
   @DF-RHF iter   2:  -296.74343903445322   -9.41142e-04   3.58131e-05 DIIS
   @DF-RHF iter   3:  -296.74357015992376   -1.31125e-04   1.04091e-05 DIIS
   @DF-RHF iter   4:  -296.74357509730919   -4.93739e-06   3.47374e-06 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74357594128730   -8.43978e-07   3.14287e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357594128787   -5.68434e-13   2.86781e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464604     2A     -5.312788     3A     -5.312788  
       4A     -5.312787     5A     -2.006688     6A     -2.006688  
       7A     -2.006687     8A     -2.006682     9A     -2.006682  
      10A     -0.607673    11A     -0.126068    12A     -0.126055  
      13A     -0.126027  

    Virtual:                                                              

      14A      0.144439    15A      0.169141    16A      0.174989  
      17A      0.177070    18A      0.188827    19A      0.199821  
      20A      0.208846    21A      0.230948    22A      0.234406  
      23A      0.269076    24A      0.274494    25A      0.289137  
      26A      0.297297    27A      0.303230    28A      0.310241  
      29A      0.325813    30A      0.331751    31A      0.336607  
      32A      0.353143    33A      0.365342    34A      0.373742  
      35A      0.378821    36A      0.382883    37A      0.391922  
      38A      0.395773    39A      0.400370    40A      0.406438  
      41A      0.414318    42A      0.425372    43A      0.431753  
      44A      0.433312    45A      0.438350    46A      0.448268  
      47A      0.454870    48A      0.471453    49A      0.475670  
      50A      0.486474    51A      0.491567    52A      0.498952  
      53A      0.506681    54A      0.524212    55A      0.529378  
      56A      0.542301    57A      0.548717    58A      0.556272  
      59A      0.569009    60A      0.578672    61A      0.585049  
      62A      0.592053    63A      0.599930    64A      0.602743  
      65A      0.606785    66A      0.620050    67A      0.622792  
      68A      0.628269    69A      0.643919    70A      0.653043  
      71A      0.664204    72A      0.677255    73A      0.692166  
      74A      0.709092    75A      0.715249    76A      0.717458  
      77A      0.719540    78A      0.735086    79A      0.744306  
      80A      0.749316    81A      0.755877    82A      0.773444  
      83A      0.783255    84A      0.790229    85A      0.801581  
      86A      0.806008    87A      0.814626    88A      0.818489  
      89A      0.821661    90A      0.841513    91A      0.846696  
      92A      0.855709    93A      0.863265    94A      0.879545  
      95A      0.898547    96A      0.906956    97A      0.917167  
      98A      0.919449    99A      0.935290   100A      0.947843  
     101A      0.970708   102A      0.984838   103A      0.989183  
     104A      0.999213   105A      1.017501   106A      1.034423  
     107A      1.058314   108A      1.063391   109A      1.081621  
     110A      1.111519   111A      1.123952   112A      1.134699  
     113A      1.169487   114A      1.228178   115A      1.230205  
     116A      1.276944   117A      1.349788   118A      1.364389  
     119A      1.385321   120A      1.391269   121A      1.395852  
     122A      1.396599   123A      1.405014   124A      1.419141  
     125A      1.425814   126A      1.432743   127A      1.448539  
     128A      1.469442   129A      1.473033   130A      1.492891  
     131A      1.504920   132A      1.517241   133A      1.518531  
     134A      1.530768   135A      1.546054   136A      1.549065  
     137A      1.561698   138A      1.571514   139A      1.578537  
     140A      1.621894   141A      1.628061   142A      1.631366  
     143A      1.643783   144A      1.664737   145A      1.671672  
     146A      1.686877   147A      1.692530   148A      1.694500  
     149A      1.709409   150A      1.730282   151A      1.737788  
     152A      1.749449   153A      1.760788   154A      1.767540  
     155A      1.781247   156A      1.789775   157A      1.796084  
     158A      1.808177   159A      1.843497   160A      1.847770  
     161A      1.866222   162A      1.878790   163A      1.900124  
     164A      1.908365   165A      1.934921   166A      1.941380  
     167A      1.961039   168A      1.968406   169A      1.988305  
     170A      2.014912   171A      2.057930   172A      2.064745  
     173A      2.076871   174A      2.095771   175A      2.109524  
     176A      2.131227   177A      2.152154   178A      2.171747  
     179A      2.195525   180A      2.212369   181A      2.225256  
     182A      2.257543   183A      2.265656   184A      2.273811  
     185A      2.307682   186A      2.354851   187A      2.416005  
     188A      2.443263   189A      2.511563   190A      2.521429  
     191A      2.547157   192A      2.564809   193A      2.602432  
     194A      2.628638   195A      2.649328   196A      2.728124  
     197A      2.756985   198A      2.825170   199A      2.843117  
     200A      2.928689   201A      2.986280   202A      3.033460  
     203A      3.179450   204A      3.219475   205A      3.246839  
     206A      3.359127   207A      3.374123   208A      3.574516  
     209A      3.641192   210A      3.754702   211A      3.755571  
     212A      3.770761   213A      3.777868   214A      3.782725  
     215A      3.790102   216A      3.806335   217A      3.812337  
     218A      3.827164   219A      3.860158   220A      3.901488  
     221A      3.950438   222A      3.963140   223A      3.979198  
     224A      3.994850   225A      4.017551   226A      4.047644  
     227A      4.074849   228A      4.075832   229A      4.125439  
     230A      4.165869   231A      4.175337   232A      4.192852  
     233A      4.202233   234A      4.252353   235A      4.270810  
     236A      4.333786   237A      4.353151   238A      4.367878  
     239A      4.378071   240A      4.397739   241A      4.438307  
     242A      4.463414   243A      4.499046   244A      4.515628  
     245A      4.529049   246A      4.545502   247A      4.582183  
     248A      4.620014   249A      4.633371   250A      4.675618  
     251A      4.697817   252A      4.724961   253A      4.734046  
     254A      4.743381   255A      4.759987   256A      4.768148  
     257A      4.797107   258A      4.806583   259A      4.814073  
     260A      4.834992   261A      4.836984   262A      4.875043  
     263A      4.877572   264A      4.907190   265A      4.916606  
     266A      4.923993   267A      4.924784   268A      4.956157  
     269A      4.968758   270A      4.982104   271A      4.984084  
     272A      4.992162   273A      5.000339   274A      5.013934  
     275A      5.020069   276A      5.031094   277A      5.053510  
     278A      5.058820   279A      5.082780   280A      5.094716  
     281A      5.132926   282A      5.142200   283A      5.163758  
     284A      5.168668   285A      5.191592   286A      5.225876  
     287A      5.234471   288A      5.305447   289A      5.309259  
     290A      5.335299   291A      5.366477   292A      5.396075  
     293A      5.438409   294A      5.449450   295A      5.513725  
     296A      5.535543   297A      5.563579   298A      5.600474  
     299A      5.616212   300A      5.627105   301A      5.690023  
     302A      5.761405   303A      5.860818   304A      5.913819  
     305A      5.935053   306A      5.987576   307A      6.009822  
     308A      6.072218   309A      6.123901   310A      6.177240  
     311A      6.283235   312A      6.293997   313A      6.315367  
     314A      6.405404   315A      6.438381   316A      6.448326  
     317A      6.522347   318A      6.545539   319A      6.562260  
     320A      6.600960   321A      6.627646   322A      6.672696  
     323A      6.714998   324A      6.834138   325A      6.841162  
     326A      6.879067   327A      6.884625   328A      7.017749  
     329A      7.061328   330A      7.168212   331A      7.206131  
     332A      7.220534   333A      7.320238   334A      7.375178  
     335A      7.393443   336A      7.442284   337A      7.481952  
     338A      7.492996   339A      7.541878   340A      7.572751  
     341A      7.636379   342A      7.651676   343A      7.674532  
     344A      7.749376   345A      7.865421   346A      7.917362  
     347A      8.000496   348A      8.019108   349A      8.047757  
     350A      8.130353   351A      8.180861   352A      8.247521  
     353A      8.421247   354A      8.447085   355A      8.750544  
     356A      8.796676   357A      8.892470   358A      8.933708  
     359A      9.010841   360A      9.499974   361A      9.534479  
     362A      9.588457   363A      9.674793   364A      9.877043  
     365A      9.923261   366A     11.585415   367A     11.754879  
     368A     15.020039   369A     15.074257   370A     15.422401  
     371A     35.529240   372A     35.557286   373A     35.728051  
     374A     43.879074   375A     67.456850   376A     67.674521  
     377A     94.764665   378A     94.867201   379A     95.304535  
     380A    118.985608  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357594128787

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6427172966050421
    Two-Electron Energy =                 227.8991413553171697
    Total Energy =                       -296.7435759412878724



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:    33.1044      Y:   -29.4682      Z:  -160.6267

  Electronic Dipole Moment: [e a0]
     X:   -34.4286      Y:    30.6473      Z:   167.0526

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1791      Z:     6.4259     Total:     6.6660

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9969      Z:    16.3330     Total:    16.9433


*** tstop() called on g1 at Wed Mar 13 13:05:37 2019
Module time:
	user time   =      90.68 seconds =       1.51 minutes
	system time =       0.56 seconds =       0.01 minutes
	total time  =         40 seconds =       0.67 minutes
Total time:
	user time   =    5002.68 seconds =      83.38 minutes
	system time =      51.11 seconds =       0.85 minutes
	total time  =       1722 seconds =      28.70 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:05:37 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435759412878724 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2126642840774679 [Eh]
	 Opposite-Spin Energy      =      -0.3831969658238097 [Eh]
	 Correlation Energy        =      -0.5958612499012776 [Eh]
	 Total Energy              =    -297.3394371911891767 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708880946924893 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4598363589885717 [Eh]
	 SCS Correlation Energy    =      -0.5307244536810609 [Eh]
	 SCS Total Energy          =    -297.2743003949689182 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:05:42 2019
Module time:
	user time   =       9.57 seconds =       0.16 minutes
	system time =       0.25 seconds =       0.00 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    5012.25 seconds =      83.54 minutes
	system time =      51.36 seconds =       0.86 minutes
	total time  =       1727 seconds =      28.78 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33943719118918)

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


*** tstart() called on g1
*** at Wed Mar 13 13:05:42 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09799  B =      0.01030  C =      0.00986 [cm^-1]
  Rotational constants: A =   2937.81382  B =    308.83377  C =    295.69483 [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        136     136       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 2.7419146953E-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:  -241.09122258881587   -2.41091e+02   6.44896e-02 
   @DF-RHF iter   1:  -243.22991968004169   -2.13870e+00   8.12805e-03 
   @DF-RHF iter   2:  -243.36138527841172   -1.31466e-01   3.33873e-03 DIIS
   @DF-RHF iter   3:  -243.38534734670469   -2.39621e-02   7.95159e-04 DIIS
   @DF-RHF iter   4:  -243.38762082131387   -2.27347e-03   1.99082e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38779708413099   -1.76263e-04   6.43201e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38779708595203   -1.82104e-09   3.47098e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794208     2A    -15.792767     3A    -15.792247  
       4A    -11.601441     5A    -11.447618     6A     -1.525807  
       7A     -1.390176     8A     -1.376011     9A     -1.136284  
      10A     -1.038144    11A     -0.980265    12A     -0.940901  
      13A     -0.865493    14A     -0.861857    15A     -0.828142  
      16A     -0.801553    17A     -0.746943    18A     -0.727979  
      19A     -0.624076    20A     -0.594615  

    Virtual:                                                              

      21A     -0.018911    22A      0.005372    23A      0.018573  
      24A      0.023013    25A      0.046409    26A      0.055910  
      27A      0.082521    28A      0.110953    29A      0.117122  
      30A      0.120628    31A      0.136725    32A      0.153056  
      33A      0.171023    34A      0.208606    35A      0.259925  
      36A      0.317240    37A      0.325442    38A      0.372821  
      39A      0.491953    40A      0.511066    41A      0.521217  
      42A      0.546355    43A      0.564356    44A      0.569975  
      45A      0.579146    46A      0.699622    47A      0.704510  
      48A      0.723354    49A      0.724796    50A      0.743007  
      51A      0.777032    52A      0.786738    53A      0.815968  
      54A      0.830223    55A      0.858089    56A      0.878416  
      57A      0.888453    58A      0.904017    59A      0.910470  
      60A      0.939676    61A      0.954840    62A      0.961536  
      63A      0.980729    64A      1.008874    65A      1.043272  
      66A      1.073296    67A      1.092271    68A      1.112178  
      69A      1.120974    70A      1.176129    71A      1.223571  
      72A      1.235360    73A      1.289438    74A      1.296763  
      75A      1.301431    76A      1.378795    77A      1.398365  
      78A      1.429412    79A      1.458097    80A      1.521069  
      81A      1.622113    82A      1.671127    83A      1.744394  
      84A      1.786223    85A      1.855543    86A      1.891962  
      87A      1.898515    88A      1.929234    89A      1.941555  
      90A      1.954621    91A      1.980295    92A      2.002803  
      93A      2.019158    94A      2.075369    95A      2.095968  
      96A      2.112856    97A      2.171847    98A      2.270975  
      99A      2.334533   100A      2.416935   101A      2.426702  
     102A      2.432623   103A      2.502707   104A      2.562475  
     105A      2.600647   106A      2.629530   107A      2.652736  
     108A      2.686422   109A      2.778294   110A      2.804682  
     111A      2.929640   112A      2.972561   113A      3.068383  
     114A      3.117181   115A      3.144992   116A      3.165563  
     117A      3.189403   118A      3.257632   119A      3.338927  
     120A      3.386072   121A      3.419304   122A      3.809429  
     123A      3.875054   124A      7.719491   125A      7.728556  
     126A      7.777147   127A      9.184652   128A     10.141582  
     129A     10.142925   130A     10.151155   131A     10.167623  
     132A     10.180967   133A     53.969730   134A     54.009092  
     135A     54.225108   136A    128.433414  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38779708595203

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9286044506322924
    Two-Electron Energy =                 266.0977754803528796
    Total Energy =                       -243.3877970859520588


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09799  B =      0.01030  C =      0.00986 [cm^-1]
  Rotational constants: A =   2937.81382  B =    308.83377  C =    295.69483 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2988709214E-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:  -243.52221574695545   -2.43522e+02   1.00144e-02 
   @DF-RHF iter   1:  -243.66296581209411   -1.40750e-01   3.16612e-04 
   @DF-RHF iter   2:  -243.66388448641996   -9.18674e-04   5.61480e-05 DIIS
   @DF-RHF iter   3:  -243.66394687937537   -6.23930e-05   2.08943e-05 DIIS
   @DF-RHF iter   4:  -243.66395635875398   -9.47938e-06   5.21356e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66395733942525   -9.80671e-07   1.14235e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66395733942559   -3.41061e-13   4.71637e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789519     2A    -15.789442     3A    -15.787254  
       4A    -11.595783     5A    -11.440133     6A     -1.535233  
       7A     -1.400489     8A     -1.387174     9A     -1.142990  
      10A     -1.042021    11A     -0.976988    12A     -0.938374  
      13A     -0.861723    14A     -0.859003    15A     -0.826259  
      16A     -0.797610    17A     -0.745565    18A     -0.727197  
      19A     -0.622303    20A     -0.592882  

    Virtual:                                                              

      21A     -0.082146    22A     -0.061967    23A     -0.055770  
      24A     -0.046182    25A     -0.028222    26A     -0.023094  
      27A     -0.020839    28A     -0.015172    29A     -0.009075  
      30A     -0.001406    31A      0.003512    32A      0.035980  
      33A      0.045992    34A      0.047818    35A      0.053410  
      36A      0.059171    37A      0.069917    38A      0.074317  
      39A      0.079651    40A      0.089721    41A      0.095014  
      42A      0.104675    43A      0.110131    44A      0.123827  
      45A      0.130583    46A      0.132381    47A      0.136395  
      48A      0.143624    49A      0.152734    50A      0.161555  
      51A      0.165390    52A      0.173632    53A      0.180635  
      54A      0.184171    55A      0.192052    56A      0.198374  
      57A      0.203043    58A      0.211049    59A      0.215071  
      60A      0.224894    61A      0.232942    62A      0.234345  
      63A      0.248162    64A      0.259019    65A      0.266393  
      66A      0.278501    67A      0.280284    68A      0.284038  
      69A      0.290385    70A      0.298865    71A      0.310230  
      72A      0.316415    73A      0.319431    74A      0.322911  
      75A      0.328474    76A      0.333993    77A      0.345578  
      78A      0.356301    79A      0.366840    80A      0.374678  
      81A      0.389854    82A      0.391832    83A      0.406152  
      84A      0.411582    85A      0.414604    86A      0.423641  
      87A      0.427516    88A      0.436215    89A      0.443637  
      90A      0.449768    91A      0.462065    92A      0.472286  
      93A      0.475372    94A      0.486569    95A      0.513370  
      96A      0.523228    97A      0.538719    98A      0.544538  
      99A      0.552844   100A      0.559112   101A      0.570108  
     102A      0.600605   103A      0.614717   104A      0.621109  
     105A      0.632598   106A      0.634693   107A      0.643941  
     108A      0.653015   109A      0.662485   110A      0.669469  
     111A      0.680286   112A      0.692923   113A      0.707662  
     114A      0.716800   115A      0.727333   116A      0.736359  
     117A      0.749292   118A      0.768432   119A      0.783934  
     120A      0.790448   121A      0.809917   122A      0.817128  
     123A      0.822767   124A      0.829011   125A      0.846114  
     126A      0.853472   127A      0.883017   128A      0.906570  
     129A      0.915726   130A      0.938678   131A      0.950808  
     132A      0.964067   133A      0.976255   134A      0.994665  
     135A      1.004078   136A      1.017170   137A      1.033086  
     138A      1.045974   139A      1.070603   140A      1.079279  
     141A      1.096186   142A      1.124238   143A      1.129728  
     144A      1.153525   145A      1.154614   146A      1.175071  
     147A      1.194646   148A      1.202374   149A      1.222310  
     150A      1.227359   151A      1.255489   152A      1.282457  
     153A      1.294497   154A      1.308421   155A      1.340222  
     156A      1.341944   157A      1.371925   158A      1.378893  
     159A      1.381720   160A      1.433386   161A      1.440474  
     162A      1.462613   163A      1.495561   164A      1.507169  
     165A      1.524692   166A      1.553049   167A      1.578680  
     168A      1.600413   169A      1.628232   170A      1.635604  
     171A      1.645887   172A      1.663642   173A      1.692336  
     174A      1.726486   175A      1.731134   176A      1.815272  
     177A      1.841523   178A      1.861588   179A      1.869854  
     180A      1.874772   181A      1.879118   182A      1.901523  
     183A      1.905439   184A      1.927846   185A      1.941333  
     186A      1.945374   187A      1.953817   188A      1.974209  
     189A      1.989095   190A      1.998423   191A      2.017804  
     192A      2.042152   193A      2.060782   194A      2.100675  
     195A      2.101869   196A      2.145618   197A      2.208112  
     198A      2.212362   199A      2.228940   200A      2.250156  
     201A      2.279878   202A      2.296900   203A      2.325524  
     204A      2.385186   205A      2.393723   206A      2.426962  
     207A      2.441789   208A      2.530599   209A      2.634843  
     210A      2.655307   211A      2.680661   212A      2.738855  
     213A      2.749019   214A      2.809321   215A      2.835118  
     216A      2.886340   217A      2.904083   218A      2.936417  
     219A      2.969155   220A      2.987551   221A      3.008305  
     222A      3.015875   223A      3.033800   224A      3.046394  
     225A      3.072758   226A      3.080566   227A      3.148967  
     228A      3.175050   229A      3.191039   230A      3.222210  
     231A      3.234720   232A      3.239801   233A      3.266299  
     234A      3.286687   235A      3.291519   236A      3.299190  
     237A      3.306085   238A      3.315916   239A      3.340805  
     240A      3.347301   241A      3.360210   242A      3.374739  
     243A      3.418842   244A      3.437957   245A      3.467618  
     246A      3.498709   247A      3.526192   248A      3.546894  
     249A      3.567136   250A      3.595165   251A      3.604022  
     252A      3.638257   253A      3.648666   254A      3.667448  
     255A      3.669723   256A      3.694554   257A      3.743448  
     258A      3.759489   259A      3.802781   260A      3.829978  
     261A      3.887951   262A      3.923889   263A      3.935125  
     264A      3.950544   265A      3.962258   266A      4.025341  
     267A      4.038626   268A      4.054680   269A      4.087007  
     270A      4.099253   271A      4.133203   272A      4.147348  
     273A      4.186626   274A      4.195569   275A      4.210245  
     276A      4.216287   277A      4.229798   278A      4.240461  
     279A      4.249622   280A      4.271534   281A      4.284962  
     282A      4.301674   283A      4.313314   284A      4.354073  
     285A      4.362714   286A      4.404730   287A      4.434533  
     288A      4.439079   289A      4.465145   290A      4.488273  
     291A      4.511085   292A      4.542928   293A      4.566549  
     294A      4.585668   295A      4.610780   296A      4.631462  
     297A      4.689936   298A      4.719304   299A      4.824791  
     300A      4.873324   301A      4.918915   302A      4.942908  
     303A      4.947452   304A      4.966504   305A      4.982914  
     306A      4.993941   307A      5.019734   308A      5.030723  
     309A      5.058335   310A      5.077427   311A      5.115228  
     312A      5.153099   313A      5.206361   314A      5.243333  
     315A      5.273316   316A      5.277880   317A      5.335320  
     318A      5.391896   319A      5.396961   320A      5.410775  
     321A      5.461827   322A      5.498784   323A      5.517922  
     324A      5.560035   325A      5.571651   326A      5.583200  
     327A      5.617522   328A      5.640250   329A      5.677822  
     330A      5.745786   331A      5.779828   332A      5.812662  
     333A      5.823479   334A      5.862344   335A      5.881984  
     336A      5.889442   337A      5.942607   338A      5.989035  
     339A      6.013916   340A      6.034036   341A      6.086976  
     342A      6.112884   343A      6.152848   344A      6.171633  
     345A      6.317913   346A      6.442770   347A      6.601933  
     348A      6.737159   349A      6.814831   350A      6.977577  
     351A      7.051021   352A      7.126747   353A      7.163332  
     354A      7.319173   355A     10.053560   356A     10.074930  
     357A     10.077741   358A     10.079093   359A     10.090201  
     360A     10.100127   361A     10.115392   362A     10.119310  
     363A     10.141753   364A     10.332434   365A     12.573128  
     366A     12.578141   367A     12.632086   368A     12.656640  
     369A     12.663908   370A     17.036438   371A     24.414888  
     372A     24.755911   373A     34.016015   374A     34.091732  
     375A     34.519342   376A     84.042880   377A     84.075818  
     378A     84.273125   379A     88.244973   380A    289.001849  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66395733942559

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4980956529009291
    Two-Electron Energy =                 266.3911064291479533
    Total Energy =                       -243.6639573394256217



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:     0.5627      Z:     0.0001

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5627      Z:     0.0001     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4302      Z:     0.0004     Total:     1.4304


*** tstop() called on g1 at Wed Mar 13 13:06:11 2019
Module time:
	user time   =      92.08 seconds =       1.53 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         29 seconds =       0.48 minutes
Total time:
	user time   =    5104.33 seconds =      85.07 minutes
	system time =      52.13 seconds =       0.87 minutes
	total time  =       1756 seconds =      29.27 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:06:11 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639573394255933 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393542124887243 [Eh]
	 Opposite-Spin Energy      =      -0.8069873082559649 [Eh]
	 Correlation Energy        =      -1.0463415207446891 [Eh]
	 Total Energy              =    -244.7102988601702691 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797847374962414 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9683847699071578 [Eh]
	 SCS Correlation Energy    =      -1.0481695074033992 [Eh]
	 SCS Total Energy          =    -244.7121268468289941 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:06:15 2019
Module time:
	user time   =      11.22 seconds =       0.19 minutes
	system time =       0.36 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5115.56 seconds =      85.26 minutes
	system time =      52.49 seconds =       0.87 minutes
	total time  =       1760 seconds =      29.33 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71029886017027)

   ==> 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 13:06:15 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09799  B =      0.01030  C =      0.00986 [cm^-1]
  Rotational constants: A =   2937.81382  B =    308.83377  C =    295.69483 [MHz]
  Nuclear repulsion =  333.719030826245216

  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        136     136       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 2.7419146953E-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:  -288.42113154266434   -2.88421e+02   2.03901e-01 
   @DF-RHF iter   1:  -431.12691198814809   -1.42706e+02   1.94368e-01 
   @DF-RHF iter   2:  -439.93772906483656   -8.81082e+00   1.65632e-01 DIIS
   @DF-RHF iter   3:  -509.35650269503662   -6.94188e+01   8.62317e-02 DIIS
   @DF-RHF iter   4:  -460.39046416033642    4.89660e+01   7.81332e-02 DIIS
   @DF-RHF iter   5:  -523.34173102471800   -6.29513e+01   4.72687e-02 DIIS
   @DF-RHF iter   6:  -539.60810422870861   -1.62664e+01   1.53211e-02 DIIS
   @DF-RHF iter   7:  -540.14786232824531   -5.39758e-01   6.29329e-03 DIIS
   @DF-RHF iter   8:  -540.22415308211498   -7.62908e-02   1.17721e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.23089003618475   -6.73695e-03   4.31744e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.23089459938274   -4.56320e-06   1.54777e-08 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.23089459938399   -1.25056e-12   8.39950e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.660627     2A    -15.659509     3A    -15.646350  
       4A    -11.462997     5A    -11.305413     6A     -7.563916  
       7A     -5.412492     8A     -5.412287     9A     -5.412177  
      10A     -2.106121    11A     -2.106078    12A     -2.105964  
      13A     -2.105774    14A     -2.105761    15A     -1.386248  
      16A     -1.248870    17A     -1.242250    18A     -0.995420  
      19A     -0.901936    20A     -0.843351    21A     -0.807094  
      22A     -0.730873    23A     -0.728642    24A     -0.718073  
      25A     -0.680913    26A     -0.660338    27A     -0.606788  
      28A     -0.587782    29A     -0.492126    30A     -0.450863  
      31A     -0.233859    32A     -0.232489    33A     -0.232073  

    Virtual:                                                              

      34A      0.108524    35A      0.144396    36A      0.150317  
      37A      0.155036    38A      0.177892    39A      0.200918  
      40A      0.237218    41A      0.249368    42A      0.276634  
      43A      0.319269    44A      0.366407    45A      0.448017  
      46A      0.458863    47A      0.501909    48A      0.539129  
      49A      0.623711    50A      0.628338    51A      0.643242  
      52A      0.646229    53A      0.674175    54A      0.688701  
      55A      0.694293    56A      0.717477    57A      0.718710  
      58A      0.735216    59A      0.757129    60A      0.760358  
      61A      0.765368    62A      0.798755    63A      0.834464  
      64A      0.848950    65A      0.863054    66A      0.883837  
      67A      0.892549    68A      0.918398    69A      0.919497  
      70A      0.939463    71A      0.955298    72A      0.992754  
      73A      1.017097    74A      1.018339    75A      1.073702  
      76A      1.114379    77A      1.144691    78A      1.248612  
      79A      1.266642    80A      1.348712    81A      1.364555  
      82A      1.419935    83A      1.428306    84A      1.434374  
      85A      1.515056    86A      1.536232    87A      1.566091  
      88A      1.592684    89A      1.658719    90A      1.761972  
      91A      1.814007    92A      1.874356    93A      1.915548  
      94A      1.990490    95A      2.031818    96A      2.036607  
      97A      2.061653    98A      2.074120    99A      2.090117  
     100A      2.118020   101A      2.138545   102A      2.154257  
     103A      2.216643   104A      2.232552   105A      2.250822  
     106A      2.309679   107A      2.406147   108A      2.474328  
     109A      2.546472   110A      2.564299   111A      2.569898  
     112A      2.641165   113A      2.701352   114A      2.738711  
     115A      2.765056   116A      2.787310   117A      2.819522  
     118A      2.919503   119A      2.945363   120A      3.068961  
     121A      3.110928   122A      3.207927   123A      3.260241  
     124A      3.287410   125A      3.303202   126A      3.324262  
     127A      3.393259   128A      3.471114   129A      3.517108  
     130A      3.558843   131A      3.947010   132A      4.010015  
     133A     19.326371   134A     19.348618   135A     19.470874  
     136A     56.590455  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.23089459938399

   => Energetics <=

    Nuclear Repulsion Energy =            333.7190308262452163
    One-Electron Energy =               -1512.2089410516077805
    Two-Electron Energy =                 638.2590156259785772
    Total Energy =                       -540.2308945993839870


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09799  B =      0.01030  C =      0.00986 [cm^-1]
  Rotational constants: A =   2937.81382  B =    308.83377  C =    295.69483 [MHz]
  Nuclear repulsion =  333.719030826245216

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2988709214E-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:  -540.36991000344665   -5.40370e+02   1.00483e-02 
   @DF-RHF iter   1:  -540.52059795044636   -1.50688e-01   3.34022e-04 
   @DF-RHF iter   2:  -540.52222914678612   -1.63120e-03   6.58470e-05 DIIS
   @DF-RHF iter   3:  -540.52236935197891   -1.40205e-04   2.69871e-05 DIIS
   @DF-RHF iter   4:  -540.52238907160699   -1.97196e-05   8.21573e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.52239244778900   -3.37618e-06   6.34459e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.52239244779105   -2.04636e-12   4.41055e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.656644     2A    -15.655259     3A    -15.645725  
       4A    -11.458304     5A    -11.299559     6A     -7.585141  
       7A     -5.433491     8A     -5.433404     9A     -5.433199  
      10A     -2.127508    11A     -2.127499    12A     -2.127275  
      13A     -2.127190    14A     -2.127147    15A     -1.396995  
      16A     -1.260489    17A     -1.254157    18A     -1.003397  
      19A     -0.906440    20A     -0.841084    21A     -0.805266  
      22A     -0.735640    23A     -0.728015    24A     -0.725901  
      25A     -0.682117    26A     -0.657869    27A     -0.606702  
      28A     -0.588259    29A     -0.490531    30A     -0.450896  
      31A     -0.251680    32A     -0.249583    33A     -0.249116  

    Virtual:                                                              

      34A      0.029410    35A      0.056164    36A      0.059680  
      37A      0.083552    38A      0.088947    39A      0.094460  
      40A      0.098645    41A      0.101471    42A      0.103608  
      43A      0.124356    44A      0.146500    45A      0.153185  
      46A      0.158993    47A      0.172132    48A      0.179421  
      49A      0.183623    50A      0.192720    51A      0.205830  
      52A      0.213296    53A      0.228689    54A      0.232450  
      55A      0.238306    56A      0.250663    57A      0.258159  
      58A      0.263498    59A      0.275393    60A      0.283802  
      61A      0.285764    62A      0.290286    63A      0.299408  
      64A      0.301701    65A      0.307245    66A      0.311026  
      67A      0.318495    68A      0.327276    69A      0.328727  
      70A      0.337920    71A      0.341699    72A      0.351597  
      73A      0.362703    74A      0.369117    75A      0.372143  
      76A      0.383210    77A      0.395832    78A      0.406430  
      79A      0.412392    80A      0.417985    81A      0.425207  
      82A      0.428216    83A      0.431400    84A      0.441015  
      85A      0.447529    86A      0.454862    87A      0.472228  
      88A      0.478873    89A      0.482636    90A      0.487693  
      91A      0.495696    92A      0.504490    93A      0.509664  
      94A      0.528231    95A      0.530432    96A      0.537825  
      97A      0.543846    98A      0.550449    99A      0.556568  
     100A      0.557523   101A      0.569198   102A      0.574453  
     103A      0.586190   104A      0.590963   105A      0.599087  
     106A      0.606881   107A      0.627955   108A      0.630533  
     109A      0.647071   110A      0.655157   111A      0.659983  
     112A      0.682105   113A      0.693217   114A      0.702055  
     115A      0.715368   116A      0.722977   117A      0.731086  
     118A      0.760418   119A      0.763331   120A      0.775216  
     121A      0.790386   122A      0.807554   123A      0.833381  
     124A      0.841778   125A      0.861853   126A      0.873169  
     127A      0.887837   128A      0.899790   129A      0.911645  
     130A      0.915740   131A      0.932358   132A      0.935474  
     133A      0.948057   134A      0.952412   135A      0.973563  
     136A      0.999961   137A      1.017958   138A      1.028778  
     139A      1.046010   140A      1.068100   141A      1.079581  
     142A      1.092615   143A      1.111971   144A      1.118524  
     145A      1.129639   146A      1.143616   147A      1.150794  
     148A      1.173515   149A      1.189039   150A      1.205478  
     151A      1.219861   152A      1.243637   153A      1.244482  
     154A      1.259836   155A      1.273359   156A      1.275782  
     157A      1.280805   158A      1.290438   159A      1.309038  
     160A      1.321379   161A      1.328244   162A      1.337130  
     163A      1.349517   164A      1.357306   165A      1.374311  
     166A      1.388274   167A      1.398834   168A      1.433383  
     169A      1.451181   170A      1.454630   171A      1.474647  
     172A      1.493122   173A      1.509613   174A      1.520678  
     175A      1.522353   176A      1.562324   177A      1.568690  
     178A      1.592434   179A      1.617830   180A      1.634590  
     181A      1.644960   182A      1.662523   183A      1.675064  
     184A      1.687932   185A      1.720488   186A      1.736155  
     187A      1.773778   188A      1.775329   189A      1.790235  
     190A      1.803744   191A      1.833303   192A      1.842264  
     193A      1.873470   194A      1.935269   195A      1.942017  
     196A      1.952720   197A      1.992822   198A      2.003798  
     199A      2.016702   200A      2.023832   201A      2.062987  
     202A      2.082964   203A      2.096211   204A      2.110291  
     205A      2.125176   206A      2.131553   207A      2.157628  
     208A      2.186544   209A      2.215946   210A      2.233409  
     211A      2.378660   212A      2.393360   213A      2.442738  
     214A      2.522780   215A      2.554894   216A      2.576347  
     217A      2.670993   218A      2.763460   219A      2.781800  
     220A      2.804123   221A      2.869729   222A      2.878737  
     223A      2.940880   224A      2.963957   225A      3.015615  
     226A      3.039825   227A      3.071041   228A      3.099483  
     229A      3.123466   230A      3.146499   231A      3.150972  
     232A      3.167595   233A      3.180204   234A      3.206634  
     235A      3.213661   236A      3.286601   237A      3.308740  
     238A      3.327747   239A      3.353021   240A      3.365086  
     241A      3.372769   242A      3.399722   243A      3.416070  
     244A      3.421628   245A      3.428868   246A      3.442594  
     247A      3.445909   248A      3.469609   249A      3.472063  
     250A      3.494755   251A      3.500015   252A      3.553174  
     253A      3.566769   254A      3.599305   255A      3.631947  
     256A      3.635980   257A      3.638933   258A      3.648856  
     259A      3.656546   260A      3.672277   261A      3.679289  
     262A      3.688174   263A      3.702380   264A      3.704881  
     265A      3.725653   266A      3.730205   267A      3.753696  
     268A      3.781433   269A      3.793566   270A      3.812514  
     271A      3.815774   272A      3.833288   273A      3.882351  
     274A      3.913816   275A      3.939730   276A      3.966019  
     277A      4.028917   278A      4.058013   279A      4.071383  
     280A      4.091181   281A      4.097974   282A      4.161577  
     283A      4.171492   284A      4.192288   285A      4.225414  
     286A      4.234548   287A      4.268536   288A      4.284256  
     289A      4.320669   290A      4.336653   291A      4.346739  
     292A      4.357721   293A      4.365996   294A      4.386975  
     295A      4.400204   296A      4.406261   297A      4.433665  
     298A      4.442566   299A      4.487844   300A      4.497056  
     301A      4.537626   302A      4.567243   303A      4.573787  
     304A      4.602730   305A      4.628189   306A      4.644150  
     307A      4.678502   308A      4.702231   309A      4.721532  
     310A      4.747563   311A      4.770802   312A      4.832046  
     313A      4.852811   314A      4.957476   315A      4.999076  
     316A      5.011493   317A      5.054580   318A      5.074400  
     319A      5.082419   320A      5.102841   321A      5.117649  
     322A      5.131716   323A      5.157098   324A      5.165997  
     325A      5.201662   326A      5.212675   327A      5.250543  
     328A      5.290921   329A      5.347225   330A      5.377787  
     331A      5.409825   332A      5.416670   333A      5.469528  
     334A      5.530010   335A      5.534703   336A      5.548349  
     337A      5.600419   338A      5.634954   339A      5.657558  
     340A      5.697203   341A      5.706495   342A      5.725155  
     343A      5.758525   344A      5.778803   345A      5.816088  
     346A      5.878456   347A      5.916591   348A      5.946030  
     349A      5.959871   350A      5.999886   351A      6.019448  
     352A      6.026363   353A      6.075688   354A      6.127633  
     355A      6.149012   356A      6.169338   357A      6.223700  
     358A      6.250712   359A      6.291717   360A      6.303440  
     361A      6.452926   362A      6.581649   363A      6.737242  
     364A      6.871229   365A      6.947870   366A      7.110962  
     367A      7.183497   368A      7.262278   369A      7.295014  
     370A      7.454121   371A     24.552406   372A     24.896059  
     373A     34.148428   374A     34.230665   375A     34.655641  
     376A     35.408776   377A     35.436852   378A     35.607550  
     379A     43.758473   380A    118.865266  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52239244779105

   => Energetics <=

    Nuclear Repulsion Energy =            333.7190308262452163
    One-Electron Energy =               -1512.2398801761396498
    Two-Electron Energy =                 637.9984569021033849
    Total Energy =                       -540.5223924477910487



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:    33.1044      Y:   -29.4682      Z:  -160.6267

  Electronic Dipole Moment: [e a0]
     X:   -34.2255      Y:    31.0361      Z:   166.0456

  Dipole Moment: [e a0]
     X:    -1.1211      Y:     1.5679      Z:     5.4189     Total:     5.7515

  Dipole Moment: [D]
     X:    -2.8496      Y:     3.9852      Z:    13.7735     Total:    14.6189


*** tstop() called on g1 at Wed Mar 13 13:06:56 2019
Module time:
	user time   =     105.05 seconds =       1.75 minutes
	system time =       1.11 seconds =       0.02 minutes
	total time  =         41 seconds =       0.68 minutes
Total time:
	user time   =    5220.61 seconds =      87.01 minutes
	system time =      53.61 seconds =       0.89 minutes
	total time  =       1801 seconds =      30.02 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:06:56 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.5223924477910487 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4574862352401716 [Eh]
	 Opposite-Spin Energy      =      -1.1961838739484945 [Eh]
	 Correlation Energy        =      -1.6536701091886661 [Eh]
	 Total Energy              =    -542.1760625569796730 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1524954117467239 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4354206487381933 [Eh]
	 SCS Correlation Energy    =      -1.5879160604849172 [Eh]
	 SCS Total Energy          =    -542.1103085082759208 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:07:02 2019
Module time:
	user time   =      13.57 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    5234.18 seconds =      87.24 minutes
	system time =      54.04 seconds =       0.90 minutes
	total time  =       1807 seconds =      30.12 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17606255697967)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.049736051359        0.000000000000        0.000000000000
        2     -542.176062556980      -79.271082378496      -79.271082378496

   => 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   -79.271082
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 13:07:02 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09779  B =      0.00978  C =      0.00938 [cm^-1]
  Rotational constants: A =   2931.75319  B =    293.18796  C =    281.30216 [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        136     136       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 2.7510228321E-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:   -30.97061563776253   -3.09706e+01   1.98744e-01 
   @DF-RHF iter   1:  -171.91262847837007   -1.40942e+02   2.12948e-01 
   @DF-RHF iter   2:  -290.09927797543440   -1.18187e+02   1.21321e-01 DIIS
   @DF-RHF iter   3:  -295.18570122552785   -5.08642e+00   2.55531e-02 DIIS
   @DF-RHF iter   4:  -296.67085679638780   -1.48516e+00   6.34107e-03 DIIS
   @DF-RHF iter   5:  -296.72425519992726   -5.33984e-02   1.14380e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72761290264953   -3.35770e-03   2.45256e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72761909068237   -6.18803e-06   7.78608e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72761909074774   -6.53699e-11   4.37019e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.439972     2A     -5.288531     3A     -5.288260  
       4A     -5.288221     5A     -1.982069     6A     -1.981984  
       7A     -1.981948     8A     -1.981662     9A     -1.981660  
      10A     -0.586059    11A     -0.107373    12A     -0.107223  
      13A     -0.106273  

    Virtual:                                                              

      14A      0.212817    15A      0.250302    16A      0.275958  
      17A      0.333297    18A      0.343191    19A      0.382141  
      20A      0.399792    21A      0.442155    22A      0.452891  
      23A      0.517779    24A      0.523439    25A      0.598980  
      26A      0.618019    27A      0.648698    28A      0.658258  
      29A      0.693549    30A      0.718961    31A      0.733606  
      32A      0.763629    33A      0.807982    34A      0.819028  
      35A      0.835147    36A      0.840270    37A      0.860255  
      38A      0.870307    39A      0.881441    40A      0.884073  
      41A      0.896500    42A      0.908843    43A      0.943396  
      44A      1.003836    45A      1.027041    46A      1.039345  
      47A      1.078733    48A      1.123919    49A      1.213642  
      50A      1.237593    51A      1.362797    52A      1.424972  
      53A      1.690710    54A      1.711042    55A      1.782516  
      56A      1.793375    57A      1.861359    58A      1.878044  
      59A      1.909605    60A      1.998738    61A      2.070534  
      62A      2.093747    63A      2.152312    64A      2.161825  
      65A      2.181597    66A      2.221922    67A      2.295456  
      68A      2.303400    69A      2.323145    70A      2.338264  
      71A      2.347389    72A      2.384720    73A      2.395848  
      74A      2.452186    75A      2.458047    76A      2.469691  
      77A      2.515124    78A      2.561885    79A      2.609726  
      80A      2.707610    81A      2.756615    82A      2.775620  
      83A      2.834965    84A      2.853018    85A      2.969707  
      86A      2.978251    87A      2.985320    88A      3.055924  
      89A      3.088001    90A      3.166498    91A      3.249199  
      92A      3.277884    93A      3.288985    94A      3.344358  
      95A      3.374347    96A      3.484871    97A      3.560090  
      98A      3.588344    99A      3.630322   100A      3.712723  
     101A      4.016649   102A      4.031548   103A      4.051266  
     104A      4.122263   105A      4.172077   106A      4.191239  
     107A      4.223550   108A      4.358240   109A      4.368388  
     110A      4.378579   111A      4.470478   112A      4.480207  
     113A      4.506869   114A      4.568270   115A      4.731131  
     116A      4.873774   117A      4.991534   118A      5.110646  
     119A      5.152532   120A      5.311524   121A      5.340171  
     122A      5.526135   123A      5.950543   124A      6.291311  
     125A      6.308241   126A      6.410574   127A      6.451739  
     128A     19.445623   129A     19.467677   130A     19.542145  
     131A     19.605041   132A     19.813743   133A     26.801240  
     134A     26.936812   135A     27.021133   136A     56.704054  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72761909074774

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2127664785443812
    Two-Electron Energy =                 228.4851473877966725
    Total Energy =                       -296.7276190907476803


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09779  B =      0.00978  C =      0.00938 [cm^-1]
  Rotational constants: A =   2931.75319  B =    293.18796  C =    281.30216 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2990299378E-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:  -296.73208829847329   -2.96732e+02   8.55468e-04 
   @DF-RHF iter   1:  -296.74249068888116   -1.04024e-02   1.13404e-04 
   @DF-RHF iter   2:  -296.74343912945807   -9.48441e-04   3.58681e-05 DIIS
   @DF-RHF iter   3:  -296.74357066344584   -1.31534e-04   1.01751e-05 DIIS
   @DF-RHF iter   4:  -296.74357544199495   -4.77855e-06   3.44211e-06 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74357626221814   -8.20223e-07   3.03464e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357626221820   -5.68434e-14   2.76100e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464602     2A     -5.312786     3A     -5.312786  
       4A     -5.312785     5A     -2.006686     6A     -2.006686  
       7A     -2.006685     8A     -2.006680     9A     -2.006680  
      10A     -0.607674    11A     -0.126069    12A     -0.126057  
      13A     -0.126028  

    Virtual:                                                              

      14A      0.143076    15A      0.168233    16A      0.175834  
      17A      0.176854    18A      0.188755    19A      0.199013  
      20A      0.207828    21A      0.229384    22A      0.233173  
      23A      0.267436    24A      0.272761    25A      0.287794  
      26A      0.295829    27A      0.301805    28A      0.308462  
      29A      0.324540    30A      0.330496    31A      0.335432  
      32A      0.350830    33A      0.362988    34A      0.371927  
      35A      0.376622    36A      0.380851    37A      0.390739  
      38A      0.393540    39A      0.398611    40A      0.405293  
      41A      0.413320    42A      0.423506    43A      0.430216  
      44A      0.432870    45A      0.437373    46A      0.446530  
      47A      0.453696    48A      0.469047    49A      0.473688  
      50A      0.484809    51A      0.488943    52A      0.497138  
      53A      0.504769    54A      0.521193    55A      0.527367  
      56A      0.540898    57A      0.546001    58A      0.554806  
      59A      0.567522    60A      0.576727    61A      0.583251  
      62A      0.589849    63A      0.597665    64A      0.601152  
      65A      0.604953    66A      0.617231    67A      0.621101  
      68A      0.626410    69A      0.639044    70A      0.650713  
      71A      0.661568    72A      0.676109    73A      0.690948  
      74A      0.705828    75A      0.713528    76A      0.715935  
      77A      0.718257    78A      0.732806    79A      0.740734  
      80A      0.746094    81A      0.753694    82A      0.769021  
      83A      0.777617    84A      0.789405    85A      0.797298  
      86A      0.802346    87A      0.810603    88A      0.817121  
      89A      0.818955    90A      0.840176    91A      0.843167  
      92A      0.851043    93A      0.857744    94A      0.874962  
      95A      0.896448    96A      0.903732    97A      0.913523  
      98A      0.915065    99A      0.932330   100A      0.945395  
     101A      0.966826   102A      0.981227   103A      0.981949  
     104A      0.996530   105A      1.013321   106A      1.032490  
     107A      1.055249   108A      1.060650   109A      1.082950  
     110A      1.108913   111A      1.121719   112A      1.126036  
     113A      1.167824   114A      1.221721   115A      1.227577  
     116A      1.274615   117A      1.346296   118A      1.362056  
     119A      1.384890   120A      1.387004   121A      1.393754  
     122A      1.397264   123A      1.403122   124A      1.414774  
     125A      1.422644   126A      1.433081   127A      1.445753  
     128A      1.464587   129A      1.468885   130A      1.486656  
     131A      1.500483   132A      1.511172   133A      1.514733  
     134A      1.526214   135A      1.541239   136A      1.544070  
     137A      1.558408   138A      1.565923   139A      1.572438  
     140A      1.617501   141A      1.621097   142A      1.626298  
     143A      1.639794   144A      1.660686   145A      1.666222  
     146A      1.681296   147A      1.687593   148A      1.692573  
     149A      1.706493   150A      1.727116   151A      1.733332  
     152A      1.745554   153A      1.756802   154A      1.761729  
     155A      1.775646   156A      1.780793   157A      1.789586  
     158A      1.802087   159A      1.831475   160A      1.840232  
     161A      1.860670   162A      1.874361   163A      1.896319  
     164A      1.905673   165A      1.931907   166A      1.933890  
     167A      1.956615   168A      1.957160   169A      1.980391  
     170A      2.003056   171A      2.052560   172A      2.060572  
     173A      2.070334   174A      2.090803   175A      2.100675  
     176A      2.122304   177A      2.150759   178A      2.161449  
     179A      2.190030   180A      2.204062   181A      2.221707  
     182A      2.251383   183A      2.257692   184A      2.269682  
     185A      2.303144   186A      2.346761   187A      2.413429  
     188A      2.439163   189A      2.507387   190A      2.517448  
     191A      2.543932   192A      2.557818   193A      2.598919  
     194A      2.625566   195A      2.644463   196A      2.723945  
     197A      2.753148   198A      2.821475   199A      2.838132  
     200A      2.925905   201A      2.983335   202A      3.029916  
     203A      3.176437   204A      3.216633   205A      3.243601  
     206A      3.355868   207A      3.370799   208A      3.571743  
     209A      3.638183   210A      3.753363   211A      3.754252  
     212A      3.767190   213A      3.773927   214A      3.778132  
     215A      3.784839   216A      3.798978   217A      3.800819  
     218A      3.821194   219A      3.857400   220A      3.897902  
     221A      3.947222   222A      3.960862   223A      3.975580  
     224A      3.992476   225A      4.011686   226A      4.043581  
     227A      4.067926   228A      4.073154   229A      4.123158  
     230A      4.161697   231A      4.172443   232A      4.189142  
     233A      4.197805   234A      4.248192   235A      4.266622  
     236A      4.330563   237A      4.349695   238A      4.364556  
     239A      4.373301   240A      4.394605   241A      4.435434  
     242A      4.458793   243A      4.496079   244A      4.510125  
     245A      4.524325   246A      4.542341   247A      4.578738  
     248A      4.615595   249A      4.626943   250A      4.671846  
     251A      4.694858   252A      4.721925   253A      4.729830  
     254A      4.739836   255A      4.754803   256A      4.763167  
     257A      4.793058   258A      4.799210   259A      4.809931  
     260A      4.830950   261A      4.834106   262A      4.868175  
     263A      4.874148   264A      4.904670   265A      4.913957  
     266A      4.919197   267A      4.921751   268A      4.952935  
     269A      4.965489   270A      4.975139   271A      4.978538  
     272A      4.988546   273A      4.995553   274A      5.008919  
     275A      5.014043   276A      5.029053   277A      5.049221  
     278A      5.055705   279A      5.079581   280A      5.091872  
     281A      5.124341   282A      5.139456   283A      5.155409  
     284A      5.162731   285A      5.183096   286A      5.223114  
     287A      5.229517   288A      5.294962   289A      5.306300  
     290A      5.323019   291A      5.360916   292A      5.391992  
     293A      5.433067   294A      5.445173   295A      5.509944  
     296A      5.531899   297A      5.560153   298A      5.593044  
     299A      5.612357   300A      5.623555   301A      5.686224  
     302A      5.758321   303A      5.857395   304A      5.910920  
     305A      5.931898   306A      5.984019   307A      6.006407  
     308A      6.067176   309A      6.121399   310A      6.173922  
     311A      6.280407   312A      6.290328   313A      6.312016  
     314A      6.401108   315A      6.435131   316A      6.444854  
     317A      6.519260   318A      6.542657   319A      6.559013  
     320A      6.597497   321A      6.624262   322A      6.669418  
     323A      6.711896   324A      6.831104   325A      6.836310  
     326A      6.874730   327A      6.880779   328A      7.014588  
     329A      7.057812   330A      7.163328   331A      7.202305  
     332A      7.216961   333A      7.316014   334A      7.372412  
     335A      7.388655   336A      7.437388   337A      7.476680  
     338A      7.489221   339A      7.538179   340A      7.563659  
     341A      7.632542   342A      7.646272   343A      7.669561  
     344A      7.746437   345A      7.859937   346A      7.913527  
     347A      7.996764   348A      8.014135   349A      8.044024  
     350A      8.127081   351A      8.177825   352A      8.244442  
     353A      8.417565   354A      8.443897   355A      8.747722  
     356A      8.793950   357A      8.889617   358A      8.931061  
     359A      9.007047   360A      9.497367   361A      9.531814  
     362A      9.585405   363A      9.670622   364A      9.873803  
     365A      9.919006   366A     11.581616   367A     11.751043  
     368A     15.016378   369A     15.070556   370A     15.419274  
     371A     35.523965   372A     35.548951   373A     35.706810  
     374A     43.865519   375A     67.453214   376A     67.670350  
     377A     94.760230   378A     94.863252   379A     95.301168  
     380A    118.982149  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357626221820

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6427452516019230
    Two-Electron Energy =                 227.8991689893836963
    Total Energy =                       -296.7435762622181983



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:    33.1044      Y:   -29.4682      Z:  -165.3510

  Electronic Dipole Moment: [e a0]
     X:   -34.4286      Y:    30.6472      Z:   171.9661

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     6.6150     Total:     6.8485

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9968      Z:    16.8137     Total:    17.4072


*** tstop() called on g1 at Wed Mar 13 13:07:34 2019
Module time:
	user time   =      85.65 seconds =       1.43 minutes
	system time =       0.61 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    5320.22 seconds =      88.67 minutes
	system time =      54.65 seconds =       0.91 minutes
	total time  =       1839 seconds =      30.65 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:07:34 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435762622181983 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2125555438803911 [Eh]
	 Opposite-Spin Energy      =      -0.3828581754138489 [Eh]
	 Correlation Energy        =      -0.5954137192942400 [Eh]
	 Total Energy              =    -297.3389899815124409 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708518479601304 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4594298104966187 [Eh]
	 SCS Correlation Energy    =      -0.5302816584567490 [Eh]
	 SCS Total Energy          =    -297.2738579206749705 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:07:38 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   =    5329.78 seconds =      88.83 minutes
	system time =      54.91 seconds =       0.92 minutes
	total time  =       1843 seconds =      30.72 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33898998151244)

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


*** tstart() called on g1
*** at Wed Mar 13 13:07:38 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09779  B =      0.00978  C =      0.00938 [cm^-1]
  Rotational constants: A =   2931.75319  B =    293.18796  C =    281.30216 [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        136     136       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 2.7510228321E-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:  -241.09124670384185   -2.41091e+02   6.44867e-02 
   @DF-RHF iter   1:  -243.22989538368898   -2.13865e+00   8.12802e-03 
   @DF-RHF iter   2:  -243.36135922874317   -1.31464e-01   3.33815e-03 DIIS
   @DF-RHF iter   3:  -243.38531294834931   -2.39537e-02   7.95110e-04 DIIS
   @DF-RHF iter   4:  -243.38758583764115   -2.27289e-03   1.99094e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38776208367551   -1.76246e-04   6.43698e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38776208549871   -1.82320e-09   3.47713e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794174     2A    -15.792746     3A    -15.792226  
       4A    -11.601424     5A    -11.447606     6A     -1.525789  
       7A     -1.390162     8A     -1.375992     9A     -1.136276  
      10A     -1.038127    11A     -0.980246    12A     -0.940885  
      13A     -0.865476    14A     -0.861837    15A     -0.828131  
      16A     -0.801544    17A     -0.746936    18A     -0.727977  
      19A     -0.624062    20A     -0.594611  

    Virtual:                                                              

      21A     -0.018856    22A      0.005431    23A      0.018522  
      24A      0.023153    25A      0.046429    26A      0.055919  
      27A      0.082607    28A      0.111051    29A      0.116719  
      30A      0.120132    31A      0.137308    32A      0.152535  
      33A      0.171408    34A      0.207232    35A      0.257322  
      36A      0.316775    37A      0.325317    38A      0.372326  
      39A      0.491800    40A      0.509043    41A      0.520819  
      42A      0.545222    43A      0.563560    44A      0.567296  
      45A      0.576682    46A      0.699937    47A      0.703823  
      48A      0.723525    49A      0.725052    50A      0.743093  
      51A      0.776792    52A      0.786974    53A      0.816434  
      54A      0.831993    55A      0.858860    56A      0.880920  
      57A      0.891203    58A      0.904596    59A      0.913836  
      60A      0.939484    61A      0.957178    62A      0.962434  
      63A      0.980280    64A      1.000281    65A      1.033810  
      66A      1.072701    67A      1.089756    68A      1.110464  
      69A      1.117757    70A      1.165815    71A      1.222127  
      72A      1.228249    73A      1.289292    74A      1.296659  
      75A      1.301224    76A      1.378554    77A      1.398166  
      78A      1.424866    79A      1.455637    80A      1.519900  
      81A      1.621228    82A      1.669833    83A      1.744202  
      84A      1.786024    85A      1.855167    86A      1.891185  
      87A      1.897180    88A      1.928883    89A      1.941192  
      90A      1.954194    91A      1.979560    92A      2.002603  
      93A      2.018369    94A      2.073927    95A      2.095567  
      96A      2.111908    97A      2.170716    98A      2.270884  
      99A      2.333980   100A      2.416534   101A      2.426018  
     102A      2.432120   103A      2.502475   104A      2.562315  
     105A      2.599742   106A      2.629517   107A      2.652705  
     108A      2.686379   109A      2.778236   110A      2.804364  
     111A      2.929150   112A      2.972574   113A      3.068200  
     114A      3.116813   115A      3.144327   116A      3.165331  
     117A      3.188456   118A      3.257567   119A      3.338729  
     120A      3.386039   121A      3.419258   122A      3.809205  
     123A      3.874559   124A      7.720155   125A      7.728823  
     126A      7.774851   127A      9.179028   128A     10.143080  
     129A     10.144087   130A     10.149805   131A     10.163863  
     132A     10.173326   133A     53.965705   134A     54.003152  
     135A     54.205553   136A    128.419226  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38776208549871

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9291304921902110
    Two-Electron Energy =                 266.0983365223641499
    Total Energy =                       -243.3877620854987072


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09779  B =      0.00978  C =      0.00938 [cm^-1]
  Rotational constants: A =   2931.75319  B =    293.18796  C =    281.30216 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2990299378E-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:  -243.52220810420741   -2.43522e+02   1.00136e-02 
   @DF-RHF iter   1:  -243.66296287279894   -1.40755e-01   3.16614e-04 
   @DF-RHF iter   2:  -243.66388340081866   -9.20528e-04   5.61682e-05 DIIS
   @DF-RHF iter   3:  -243.66394596779702   -6.25670e-05   2.08972e-05 DIIS
   @DF-RHF iter   4:  -243.66395546363626   -9.49584e-06   5.22591e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66395644977538   -9.86139e-07   1.14724e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66395644977533    5.68434e-14   4.80490e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789525     2A    -15.789444     3A    -15.787257  
       4A    -11.595781     5A    -11.440134     6A     -1.535234  
       7A     -1.400491     8A     -1.387175     9A     -1.142991  
      10A     -1.042022    11A     -0.976989    12A     -0.938375  
      13A     -0.861725    14A     -0.859004    15A     -0.826259  
      16A     -0.797612    17A     -0.745566    18A     -0.727198  
      19A     -0.622303    20A     -0.592883  

    Virtual:                                                              

      21A     -0.082175    22A     -0.061591    23A     -0.055568  
      24A     -0.045574    25A     -0.028349    26A     -0.023182  
      27A     -0.021129    28A     -0.015237    29A     -0.009088  
      30A     -0.001548    31A      0.002535    32A      0.036040  
      33A      0.046114    34A      0.047478    35A      0.053323  
      36A      0.059054    37A      0.069572    38A      0.074043  
      39A      0.079709    40A      0.089732    41A      0.094836  
      42A      0.104541    43A      0.109719    44A      0.123422  
      45A      0.129968    46A      0.131835    47A      0.135287  
      48A      0.142686    49A      0.152136    50A      0.160864  
      51A      0.165016    52A      0.173481    53A      0.180224  
      54A      0.183111    55A      0.191514    56A      0.197866  
      57A      0.201999    58A      0.209572    59A      0.213670  
      60A      0.223833    61A      0.232774    62A      0.233392  
      63A      0.246438    64A      0.258566    65A      0.265650  
      66A      0.277677    67A      0.280026    68A      0.282505  
      69A      0.289137    70A      0.298397    71A      0.309429  
      72A      0.314805    73A      0.319065    74A      0.322326  
      75A      0.327615    76A      0.333666    77A      0.344809  
      78A      0.355759    79A      0.365217    80A      0.374541  
      81A      0.384459    82A      0.391441    83A      0.406018  
      84A      0.411020    85A      0.413681    86A      0.422425  
      87A      0.426990    88A      0.435438    89A      0.442523  
      90A      0.448650    91A      0.461977    92A      0.471852  
      93A      0.475191    94A      0.486131    95A      0.513373  
      96A      0.522777    97A      0.539428    98A      0.543768  
      99A      0.551965   100A      0.559280   101A      0.570023  
     102A      0.598965   103A      0.614257   104A      0.618605  
     105A      0.628761   106A      0.632981   107A      0.642195  
     108A      0.649380   109A      0.658109   110A      0.667377  
     111A      0.678963   112A      0.690178   113A      0.704897  
     114A      0.714396   115A      0.727147   116A      0.736029  
     117A      0.748909   118A      0.767335   119A      0.781737  
     120A      0.789493   121A      0.807378   122A      0.813735  
     123A      0.819364   124A      0.826399   125A      0.840219  
     126A      0.851797   127A      0.882049   128A      0.904522  
     129A      0.915249   130A      0.938370   131A      0.949095  
     132A      0.964831   133A      0.977114   134A      0.992455  
     135A      1.003126   136A      1.015962   137A      1.032804  
     138A      1.041907   139A      1.068703   140A      1.077524  
     141A      1.096042   142A      1.116590   143A      1.127377  
     144A      1.149331   145A      1.152087   146A      1.174995  
     147A      1.193087   148A      1.201406   149A      1.223145  
     150A      1.228437   151A      1.250155   152A      1.280215  
     153A      1.293213   154A      1.304760   155A      1.331912  
     156A      1.339664   157A      1.370988   158A      1.377767  
     159A      1.381678   160A      1.432200   161A      1.438097  
     162A      1.461480   163A      1.495350   164A      1.507086  
     165A      1.523389   166A      1.552486   167A      1.578533  
     168A      1.599413   169A      1.626904   170A      1.635052  
     171A      1.645419   172A      1.663436   173A      1.690869  
     174A      1.724327   175A      1.730570   176A      1.818148  
     177A      1.839635   178A      1.861147   179A      1.868734  
     180A      1.873465   181A      1.877476   182A      1.898004  
     183A      1.905969   184A      1.925223   185A      1.939956  
     186A      1.944683   187A      1.951199   188A      1.969749  
     189A      1.985950   190A      1.995924   191A      2.012884  
     192A      2.033144   193A      2.046409   194A      2.084159  
     195A      2.099118   196A      2.128219   197A      2.205027  
     198A      2.211000   199A      2.223784   200A      2.246780  
     201A      2.273518   202A      2.293876   203A      2.317124  
     204A      2.366985   205A      2.389173   206A      2.425695  
     207A      2.441316   208A      2.530358   209A      2.628996  
     210A      2.650598   211A      2.676269   212A      2.734700  
     213A      2.745544   214A      2.807781   215A      2.833892  
     216A      2.884867   217A      2.903589   218A      2.935718  
     219A      2.965022   220A      2.987446   221A      3.008038  
     222A      3.014700   223A      3.033450   224A      3.045681  
     225A      3.072048   226A      3.077989   227A      3.147903  
     228A      3.174155   229A      3.190218   230A      3.220584  
     231A      3.231176   232A      3.238243   233A      3.265444  
     234A      3.285858   235A      3.290181   236A      3.298320  
     237A      3.305252   238A      3.313258   239A      3.340103  
     240A      3.341916   241A      3.359415   242A      3.370006  
     243A      3.418665   244A      3.436391   245A      3.466190  
     246A      3.498494   247A      3.525728   248A      3.546760  
     249A      3.566968   250A      3.595088   251A      3.602785  
     252A      3.637180   253A      3.647151   254A      3.665760  
     255A      3.669170   256A      3.694233   257A      3.742816  
     258A      3.754421   259A      3.802609   260A      3.829058  
     261A      3.885999   262A      3.921870   263A      3.934999  
     264A      3.948347   265A      3.959018   266A      4.024649  
     267A      4.038342   268A      4.053750   269A      4.080766  
     270A      4.097615   271A      4.131764   272A      4.147827  
     273A      4.186321   274A      4.193741   275A      4.209568  
     276A      4.213529   277A      4.227768   278A      4.239219  
     279A      4.250040   280A      4.264191   281A      4.281173  
     282A      4.299727   283A      4.312299   284A      4.353658  
     285A      4.361798   286A      4.401051   287A      4.433535  
     288A      4.438027   289A      4.465006   290A      4.486734  
     291A      4.510076   292A      4.541386   293A      4.565452  
     294A      4.584342   295A      4.610294   296A      4.630584  
     297A      4.689071   298A      4.718959   299A      4.824520  
     300A      4.872781   301A      4.918495   302A      4.942637  
     303A      4.946849   304A      4.965997   305A      4.982717  
     306A      4.993534   307A      5.019244   308A      5.030179  
     309A      5.056081   310A      5.077213   311A      5.114901  
     312A      5.152284   313A      5.205939   314A      5.243271  
     315A      5.273065   316A      5.276909   317A      5.334769  
     318A      5.390723   319A      5.396282   320A      5.409690  
     321A      5.461700   322A      5.498588   323A      5.517489  
     324A      5.559694   325A      5.570920   326A      5.582438  
     327A      5.616975   328A      5.639778   329A      5.677300  
     330A      5.745555   331A      5.778971   332A      5.811802  
     333A      5.822865   334A      5.861772   335A      5.881660  
     336A      5.888993   337A      5.942225   338A      5.988680  
     339A      6.013790   340A      6.033794   341A      6.086731  
     342A      6.112410   343A      6.152283   344A      6.171279  
     345A      6.317630   346A      6.442586   347A      6.601950  
     348A      6.736896   349A      6.814741   350A      6.977344  
     351A      7.050759   352A      7.126389   353A      7.163275  
     354A      7.319069   355A     10.050632   356A     10.073005  
     357A     10.078936   358A     10.079594   359A     10.089641  
     360A     10.098376   361A     10.110306   362A     10.114849  
     363A     10.130669   364A     10.303745   365A     12.572335  
     366A     12.577059   367A     12.627926   368A     12.652578  
     369A     12.660945   370A     17.024921   371A     24.414595  
     372A     24.755216   373A     34.014204   374A     34.091384  
     375A     34.519151   376A     84.038836   377A     84.068158  
     378A     84.250813   379A     88.230218   380A    288.992034  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66395644977533

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4980393452613043
    Two-Electron Energy =                 266.3910510111586518
    Total Energy =                       -243.6639564497752986



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:     0.5627      Z:     0.0002

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5627      Z:     0.0002     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4302      Z:     0.0005     Total:     1.4304


*** tstop() called on g1 at Wed Mar 13 13:08:12 2019
Module time:
	user time   =      95.70 seconds =       1.59 minutes
	system time =       0.74 seconds =       0.01 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    5425.49 seconds =      90.42 minutes
	system time =      55.66 seconds =       0.93 minutes
	total time  =       1877 seconds =      31.28 minutes

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


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639564497753270 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393453519257596 [Eh]
	 Opposite-Spin Energy      =      -0.8069556475167418 [Eh]
	 Correlation Energy        =      -1.0463009994425014 [Eh]
	 Total Energy              =    -244.7102574492178348 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797817839752532 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9683467770200901 [Eh]
	 SCS Correlation Energy    =      -1.0481285609953432 [Eh]
	 SCS Total Energy          =    -244.7120850107706644 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:08:16 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   =    5436.15 seconds =      90.60 minutes
	system time =      56.00 seconds =       0.93 minutes
	total time  =       1881 seconds =      31.35 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71025744921783)

   ==> 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 13:08:16 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09779  B =      0.00978  C =      0.00938 [cm^-1]
  Rotational constants: A =   2931.75319  B =    293.18796  C =    281.30216 [MHz]
  Nuclear repulsion =  330.466128860748654

  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        136     136       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 2.7510228321E-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:  -288.42039497048597   -2.88420e+02   2.02685e-01 
   @DF-RHF iter   1:  -431.05416288005546   -1.42634e+02   1.94285e-01 
   @DF-RHF iter   2:  -439.28002408762421   -8.22586e+00   1.65108e-01 DIIS
   @DF-RHF iter   3:  -508.94754674740346   -6.96675e+01   8.65372e-02 DIIS
   @DF-RHF iter   4:  -457.74124009742695    5.12063e+01   8.29143e-02 DIIS
   @DF-RHF iter   5:  -525.08269879015700   -6.73415e+01   3.86707e-02 DIIS
   @DF-RHF iter   6:  -536.34091754977305   -1.12582e+01   2.63503e-02 DIIS
   @DF-RHF iter   7:  -540.00103301987008   -3.66012e+00   9.15585e-03 DIIS
   @DF-RHF iter   8:  -540.20412344486385   -2.03090e-01   2.76140e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.23097715222207   -2.68537e-02   8.48089e-05 SOSCF, nmicro = 11
   @DF-RHF iter  10:  -540.23102861960956   -5.14674e-05   3.84465e-07 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.23102862047438   -8.64816e-10   2.43360e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.663054     2A    -15.661894     3A    -15.649533  
       4A    -11.465715     5A    -11.308203     6A     -7.562177  
       7A     -5.410796     8A     -5.410514     9A     -5.410406  
      10A     -2.104405    11A     -2.104337    12A     -2.104225  
      13A     -2.103953    14A     -2.103944    15A     -1.388922  
      16A     -1.251613    17A     -1.244684    18A     -0.998103  
      19A     -0.904454    20A     -0.845926    21A     -0.809520  
      22A     -0.733237    23A     -0.731163    24A     -0.715022  
      25A     -0.684026    26A     -0.663117    27A     -0.609295  
      28A     -0.590414    29A     -0.494405    30A     -0.453427  
      31A     -0.232117    32A     -0.230296    33A     -0.229990  

    Virtual:                                                              

      34A      0.106667    35A      0.142121    36A      0.148149  
      37A      0.152920    38A      0.175932    39A      0.199028  
      40A      0.235280    41A      0.247246    42A      0.273669  
      43A      0.316437    44A      0.363217    45A      0.445988  
      46A      0.456859    47A      0.499515    48A      0.536987  
      49A      0.621811    50A      0.627262    51A      0.640686  
      52A      0.643842    53A      0.673070    54A      0.688323  
      55A      0.693506    56A      0.718396    57A      0.722618  
      58A      0.739088    59A      0.759027    60A      0.762985  
      61A      0.766198    62A      0.793928    63A      0.831350  
      64A      0.842865    65A      0.858566    66A      0.878728  
      67A      0.888964    68A      0.909606    69A      0.916760  
      70A      0.933379    71A      0.952384    72A      0.989906  
      73A      1.013222    74A      1.015188    75A      1.071081  
      76A      1.102944    77A      1.129796    78A      1.244595  
      79A      1.260436    80A      1.344801    81A      1.361078  
      82A      1.417578    83A      1.426036    84A      1.431755  
      85A      1.512375    86A      1.533447    87A      1.560326  
      88A      1.588471    89A      1.655260    90A      1.758710  
      91A      1.810322    92A      1.871973    93A      1.913153  
      94A      1.987865    95A      2.028494    96A      2.032972  
      97A      2.058956    98A      2.071400    99A      2.087272  
     100A      2.114889   101A      2.135824   102A      2.150977  
     103A      2.212732   104A      2.229777   105A      2.247254  
     106A      2.306064   107A      2.403555   108A      2.471132  
     109A      2.543860   110A      2.561697   111A      2.566320  
     112A      2.638409   113A      2.698538   114A      2.735178  
     115A      2.762523   116A      2.784799   117A      2.817074  
     118A      2.916696   119A      2.942404   120A      3.065824  
     121A      3.108268   122A      3.205091   123A      3.257083  
     124A      3.284090   125A      3.300413   126A      3.320772  
     127A      3.390648   128A      3.468520   129A      3.514759  
     130A      3.556056   131A      3.944133   132A      4.006995  
     133A     19.324701   134A     19.345874   135A     19.460583  
     136A     56.581825  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.23102862047438

   => Energetics <=

    Nuclear Repulsion Energy =            330.4661288607486540
    One-Electron Energy =               -1505.6485407116924762
    Two-Electron Energy =                 634.9513832304695597
    Total Energy =                       -540.2310286204743761


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09779  B =      0.00978  C =      0.00938 [cm^-1]
  Rotational constants: A =   2931.75319  B =    293.18796  C =    281.30216 [MHz]
  Nuclear repulsion =  330.466128860748654

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2990299378E-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:  -540.37006753769128   -5.40370e+02   1.00480e-02 
   @DF-RHF iter   1:  -540.52096835288501   -1.50901e-01   3.34510e-04 
   @DF-RHF iter   2:  -540.52261745800115   -1.64911e-03   6.60298e-05 DIIS
   @DF-RHF iter   3:  -540.52275942280630   -1.41965e-04   2.69901e-05 DIIS
   @DF-RHF iter   4:  -540.52277925296164   -1.98302e-05   8.15877e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.52278263690141   -3.38394e-06   6.53514e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.52278263690391   -2.50111e-12   5.31255e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.658881     2A    -15.657429     3A    -15.648633  
       4A    -11.460805     5A    -11.302173     6A     -7.583957  
       7A     -5.432266     8A     -5.432201     9A     -5.432053  
      10A     -2.126250    11A     -2.126243    12A     -2.126085  
      13A     -2.126024    14A     -2.125990    15A     -1.399425  
      16A     -1.262994    17A     -1.256377    18A     -1.005866  
      19A     -0.908760    20A     -0.843437    21A     -0.807485  
      22A     -0.733060    23A     -0.730156    24A     -0.728237  
      25A     -0.685003    26A     -0.660413    27A     -0.608998  
      28A     -0.590693    29A     -0.492620    30A     -0.453214  
      31A     -0.250380    32A     -0.247774    33A     -0.247363  

    Virtual:                                                              

      34A      0.028184    35A      0.055209    36A      0.058749  
      37A      0.082420    38A      0.088248    39A      0.094674  
      40A      0.098292    41A      0.102155    42A      0.103362  
      43A      0.122399    44A      0.145279    45A      0.152001  
      46A      0.157848    47A      0.170568    48A      0.177835  
      49A      0.182563    50A      0.191206    51A      0.204590  
      52A      0.212264    53A      0.226229    54A      0.230891  
      55A      0.236371    56A      0.249151    57A      0.256392  
      58A      0.261573    59A      0.273708    60A      0.281832  
      61A      0.284024    62A      0.289258    63A      0.298046  
      64A      0.301391    65A      0.305918    66A      0.309812  
      67A      0.317989    68A      0.326592    69A      0.326932  
      70A      0.336195    71A      0.340352    72A      0.349600  
      73A      0.361355    74A      0.366429    75A      0.370172  
      76A      0.381043    77A      0.394598    78A      0.404703  
      79A      0.410345    80A      0.416035    81A      0.422372  
      82A      0.426090    83A      0.429706    84A      0.438489  
      85A      0.446246    86A      0.453844    87A      0.470911  
      88A      0.476152    89A      0.480399    90A      0.486234  
      91A      0.494199    92A      0.502580    93A      0.508955  
      94A      0.526204    95A      0.529044    96A      0.535359  
      97A      0.542384    98A      0.548701    99A      0.554693  
     100A      0.556321   101A      0.567387   102A      0.572108  
     103A      0.584173   104A      0.589752   105A      0.597205  
     106A      0.605944   107A      0.625418   108A      0.626494  
     109A      0.644250   110A      0.652926   111A      0.655504  
     112A      0.679377   113A      0.690948   114A      0.695827  
     115A      0.711402   116A      0.720692   117A      0.727886  
     118A      0.755230   119A      0.761746   120A      0.774070  
     121A      0.786248   122A      0.805392   123A      0.831261  
     124A      0.840926   125A      0.859910   126A      0.870422  
     127A      0.884845   128A      0.894736   129A      0.909056  
     130A      0.913093   131A      0.928540   132A      0.934273  
     133A      0.944726   134A      0.947532   135A      0.971394  
     136A      0.993030   137A      1.011794   138A      1.026885  
     139A      1.043744   140A      1.067381   141A      1.079129  
     142A      1.091124   143A      1.110744   144A      1.115247  
     145A      1.127833   146A      1.141766   147A      1.151139  
     148A      1.173501   149A      1.185419   150A      1.201766  
     151A      1.220073   152A      1.239378   153A      1.241746  
     154A      1.256586   155A      1.271233   156A      1.274608  
     157A      1.278561   158A      1.287475   159A      1.305657  
     160A      1.315254   161A      1.318737   162A      1.334071  
     163A      1.346628   164A      1.353112   165A      1.369369  
     166A      1.383521   167A      1.391849   168A      1.428513  
     169A      1.444302   170A      1.447441   171A      1.467738  
     172A      1.489062   173A      1.506337   174A      1.515244  
     175A      1.517897   176A      1.556981   177A      1.565641  
     178A      1.588920   179A      1.613036   180A      1.631303  
     181A      1.638289   182A      1.655800   183A      1.669122  
     184A      1.684581   185A      1.715548   186A      1.731525  
     187A      1.770938   188A      1.772544   189A      1.787513  
     190A      1.799005   191A      1.830474   192A      1.835588  
     193A      1.869896   194A      1.932895   195A      1.937868  
     196A      1.946473   197A      1.985840   198A      1.992668  
     199A      2.005350   200A      2.020429   201A      2.060715  
     202A      2.080005   203A      2.090033   204A      2.102167  
     205A      2.122002   206A      2.128568   207A      2.153554  
     208A      2.182292   209A      2.203649   210A      2.230657  
     211A      2.372215   212A      2.388005   213A      2.436830  
     214A      2.520055   215A      2.552460   216A      2.573879  
     217A      2.668461   218A      2.756693   219A      2.774844  
     220A      2.799748   221A      2.866508   222A      2.873826  
     223A      2.937283   224A      2.961341   225A      3.012526  
     226A      3.037113   227A      3.068105   228A      3.093414  
     229A      3.120739   230A      3.143955   231A      3.147509  
     232A      3.165133   233A      3.177565   234A      3.204202  
     235A      3.209677   236A      3.283639   237A      3.305604  
     238A      3.323911   239A      3.349468   240A      3.360889  
     241A      3.369429   242A      3.396934   243A      3.413580  
     244A      3.418270   245A      3.426029   246A      3.438270  
     247A      3.442443   248A      3.465160   249A      3.469101  
     250A      3.492145   251A      3.496378   252A      3.550883  
     253A      3.562840   254A      3.598071   255A      3.630362  
     256A      3.635768   257A      3.637708   258A      3.646037  
     259A      3.653588   260A      3.668419   261A      3.676596  
     262A      3.681127   263A      3.696652   264A      3.700140  
     265A      3.715369   266A      3.728238   267A      3.748164  
     268A      3.778016   269A      3.788012   270A      3.808349  
     271A      3.809347   272A      3.830384   273A      3.878929  
     274A      3.902376   275A      3.937160   276A      3.962693  
     277A      4.024308   278A      4.053172   279A      4.068949  
     280A      4.086435   281A      4.092596   282A      4.158494  
     283A      4.168908   284A      4.188978   285A      4.217842  
     286A      4.230378   287A      4.264721   288A      4.281031  
     289A      4.317817   290A      4.334436   291A      4.344085  
     292A      4.354556   293A      4.362267   294A      4.383750  
     295A      4.391041   296A      4.403531   297A      4.431099  
     298A      4.439332   299A      4.485128   300A      4.494125  
     301A      4.532871   302A      4.564102   303A      4.570493  
     304A      4.600210   305A      4.624084   306A      4.640747  
     307A      4.674191   308A      4.698627   309A      4.717199  
     310A      4.744758   311A      4.767255   312A      4.828432  
     313A      4.850191   314A      4.955137   315A      4.986555  
     316A      5.009400   317A      5.051792   318A      5.072042  
     319A      5.079602   320A      5.099644   321A      5.114737  
     322A      5.128292   323A      5.154067   324A      5.163042  
     325A      5.196690   326A      5.209995   327A      5.247610  
     328A      5.287964   329A      5.344282   330A      5.375449  
     331A      5.407246   332A      5.413196   333A      5.466667  
     334A      5.526588   335A      5.531380   336A      5.544898  
     337A      5.597876   338A      5.632423   339A      5.654603  
     340A      5.694477   341A      5.703457   342A      5.721882  
     343A      5.755456   344A      5.775886   345A      5.813117  
     346A      5.876026   347A      5.913352   348A      5.942967  
     349A      5.956830   350A      5.996761   351A      6.016865  
     352A      6.023673   353A      6.073071   354A      6.124702  
     355A      6.146550   356A      6.166732   357A      6.221019  
     358A      6.247829   359A      6.288719   360A      6.300749  
     361A      6.450324   362A      6.578941   363A      6.734944  
     364A      6.868677   365A      6.945534   366A      7.108514  
     367A      7.181048   368A      7.259524   369A      7.292838  
     370A      7.451669   371A     24.549619   372A     24.892725  
     373A     34.144437   374A     34.227381   375A     34.652986  
     376A     35.404668   377A     35.429727   378A     35.587892  
     379A     43.746111   380A    118.862941  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52278263690391

   => Energetics <=

    Nuclear Repulsion Energy =            330.4661288607486540
    One-Electron Energy =               -1505.6753304799660782
    Two-Electron Energy =                 634.6864189823133984
    Total Energy =                       -540.5227826369039121



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:    33.1044      Y:   -29.4682      Z:  -165.3510

  Electronic Dipole Moment: [e a0]
     X:   -34.2299      Y:    31.0419      Z:   170.9555

  Dipole Moment: [e a0]
     X:    -1.1256      Y:     1.5737      Z:     5.6045     Total:     5.9290

  Dipole Moment: [D]
     X:    -2.8609      Y:     3.9999      Z:    14.2451     Total:    15.0701


*** tstop() called on g1 at Wed Mar 13 13:08:50 2019
Module time:
	user time   =     106.58 seconds =       1.78 minutes
	system time =       1.11 seconds =       0.02 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    5542.74 seconds =      92.38 minutes
	system time =      57.11 seconds =       0.95 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: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.5227826369039121 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4567053738928407 [Eh]
	 Opposite-Spin Energy      =      -1.1951318714582753 [Eh]
	 Correlation Energy        =      -1.6518372453511159 [Eh]
	 Total Energy              =    -542.1746198822550014 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1522351246309469 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4341582457499302 [Eh]
	 SCS Correlation Energy    =      -1.5863933703808770 [Eh]
	 SCS Total Energy          =    -542.1091760072847592 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:08:55 2019
Module time:
	user time   =      14.09 seconds =       0.23 minutes
	system time =       0.46 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    5556.83 seconds =      92.61 minutes
	system time =      57.57 seconds =       0.96 minutes
	total time  =       1920 seconds =      32.00 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17461988225500)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.049247430730        0.000000000000        0.000000000000
        2     -542.174619882255      -78.672404370073      -78.672404370073

   => 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   -78.672404
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 13:08:55 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.600000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09761  B =      0.00930  C =      0.00894 [cm^-1]
  Rotational constants: A =   2926.20203  B =    278.65756  C =    267.88328 [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        136     136       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 2.7581721701E-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:   -30.97061620127615   -3.09706e+01   1.97405e-01 
   @DF-RHF iter   1:  -171.23120506035517   -1.40261e+02   2.13040e-01 
   @DF-RHF iter   2:  -290.11145834487888   -1.18880e+02   1.21374e-01 DIIS
   @DF-RHF iter   3:  -295.18660168848669   -5.07514e+00   2.55375e-02 DIIS
   @DF-RHF iter   4:  -296.67110700760941   -1.48451e+00   6.33843e-03 DIIS
   @DF-RHF iter   5:  -296.72410882292877   -5.30018e-02   1.14728e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72745742579451   -3.34860e-03   2.43526e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72746350431618   -6.07852e-06   7.65904e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72746350437870   -6.25278e-11   4.04829e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.439584     2A     -5.288141     3A     -5.287874  
       4A     -5.287835     5A     -1.981678     6A     -1.981595  
       7A     -1.981558     8A     -1.981276     9A     -1.981274  
      10A     -0.585747    11A     -0.107090    12A     -0.106952  
      13A     -0.106013  

    Virtual:                                                              

      14A      0.210135    15A      0.248183    16A      0.273647  
      17A      0.331115    18A      0.340992    19A      0.379280  
      20A      0.397013    21A      0.439862    22A      0.450516  
      23A      0.515515    24A      0.520171    25A      0.596052  
      26A      0.614822    27A      0.647294    28A      0.656081  
      29A      0.690793    30A      0.716011    31A      0.731841  
      32A      0.760090    33A      0.805567    34A      0.817769  
      35A      0.833152    36A      0.840389    37A      0.859929  
      38A      0.868818    39A      0.882544    40A      0.885048  
      41A      0.895020    42A      0.905225    43A      0.935935  
      44A      0.993976    45A      1.020176    46A      1.036327  
      47A      1.065244    48A      1.117419    49A      1.208824  
      50A      1.232821    51A      1.358624    52A      1.419845  
      53A      1.685240    54A      1.708239    55A      1.779366  
      56A      1.790707    57A      1.857887    58A      1.874318  
      59A      1.905077    60A      1.994427    61A      2.067479  
      62A      2.089116    63A      2.150134    64A      2.159321  
      65A      2.177971    66A      2.217449    67A      2.290726  
      68A      2.300404    69A      2.319758    70A      2.334888  
      71A      2.343407    72A      2.381782    73A      2.393083  
      74A      2.449640    75A      2.455561    76A      2.466587  
      77A      2.511803    78A      2.558315    79A      2.604181  
      80A      2.704007    81A      2.753536    82A      2.772179  
      83A      2.831465    84A      2.843625    85A      2.964909  
      86A      2.974589    87A      2.980368    88A      3.051960  
      89A      3.084066    90A      3.163079    91A      3.245809  
      92A      3.271679    93A      3.282240    94A      3.339959  
      95A      3.370924    96A      3.481274    97A      3.556626  
      98A      3.584673    99A      3.626586   100A      3.708907  
     101A      4.012814   102A      4.028655   103A      4.048545  
     104A      4.118639   105A      4.168143   106A      4.188533  
     107A      4.219836   108A      4.352349   109A      4.364937  
     110A      4.375533   111A      4.467046   112A      4.477145  
     113A      4.502294   114A      4.563254   115A      4.727352  
     116A      4.870343   117A      4.987368   118A      5.107000  
     119A      5.148485   120A      5.308062   121A      5.336621  
     122A      5.522783   123A      5.946600   124A      6.288736  
     125A      6.305365   126A      6.407681   127A      6.448068  
     128A     19.442726   129A     19.463718   130A     19.538749  
     131A     19.591937   132A     19.809422   133A     26.797187  
     134A     26.932786   135A     27.017978   136A     56.694952  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72746350437870

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2216951344058771
    Two-Electron Energy =                 228.4942316300271727
    Total Energy =                       -296.7274635043787043


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.600000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09761  B =      0.00930  C =      0.00894 [cm^-1]
  Rotational constants: A =   2926.20203  B =    278.65756  C =    267.88328 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2991038416E-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:  -296.73192998158277   -2.96732e+02   8.63346e-04 
   @DF-RHF iter   1:  -296.74248446927919   -1.05545e-02   1.14132e-04 
   @DF-RHF iter   2:  -296.74343987242634   -9.55403e-04   3.59063e-05 DIIS
   @DF-RHF iter   3:  -296.74357172118999   -1.31849e-04   9.89156e-06 DIIS
   @DF-RHF iter   4:  -296.74357632096314   -4.59977e-06   3.40041e-06 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74357711086071   -7.89898e-07   2.90386e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357711086083   -1.13687e-13   2.65194e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464601     2A     -5.312786     3A     -5.312785  
       4A     -5.312785     5A     -2.006686     6A     -2.006685  
       7A     -2.006684     8A     -2.006680     9A     -2.006680  
      10A     -0.607675    11A     -0.126071    12A     -0.126059  
      13A     -0.126029  

    Virtual:                                                              

      14A      0.141731    15A      0.167280    16A      0.176190  
      17A      0.177011    18A      0.188699    19A      0.198249  
      20A      0.206855    21A      0.227841    22A      0.231945  
      23A      0.265743    24A      0.271134    25A      0.286408  
      26A      0.294375    27A      0.300408    28A      0.306712  
      29A      0.323221    30A      0.329354    31A      0.334320  
      32A      0.348556    33A      0.360616    34A      0.370170  
      35A      0.374265    36A      0.378597    37A      0.389190  
      38A      0.391478    39A      0.396922    40A      0.404189  
      41A      0.412266    42A      0.421806    43A      0.428533  
      44A      0.432471    45A      0.436245    46A      0.444872  
      47A      0.452430    48A      0.466742    49A      0.471750  
      50A      0.483035    51A      0.486470    52A      0.495310  
      53A      0.502806    54A      0.518006    55A      0.525357  
      56A      0.539440    57A      0.543308    58A      0.553584  
      59A      0.566057    60A      0.574729    61A      0.581316  
      62A      0.587512    63A      0.595442    64A      0.599694  
      65A      0.603155    66A      0.614176    67A      0.619466  
      68A      0.624548    69A      0.634701    70A      0.648149  
      71A      0.659277    72A      0.674878    73A      0.689765  
      74A      0.702589    75A      0.711407    76A      0.714918  
      77A      0.717417    78A      0.730245    79A      0.737341  
      80A      0.743058    81A      0.751374    82A      0.764261  
      83A      0.773090    84A      0.787847    85A      0.792622  
      86A      0.798703    87A      0.807237    88A      0.815106  
      89A      0.816410    90A      0.838420    91A      0.840122  
      92A      0.846672    93A      0.852692    94A      0.870674  
      95A      0.894350    96A      0.900065    97A      0.908253  
      98A      0.912609    99A      0.929800   100A      0.942077  
     101A      0.962970   102A      0.974725   103A      0.977931  
     104A      0.993954   105A      1.008991   106A      1.030435  
     107A      1.051898   108A      1.057948   109A      1.083266  
     110A      1.105957   111A      1.118761   112A      1.120121  
     113A      1.166105   114A      1.213917   115A      1.226002  
     116A      1.272489   117A      1.342427   118A      1.361282  
     119A      1.381495   120A      1.385169   121A      1.391881  
     122A      1.398367   123A      1.401230   124A      1.410358  
     125A      1.420799   126A      1.431111   127A      1.444793  
     128A      1.459352   129A      1.463963   130A      1.481339  
     131A      1.496646   132A      1.506142   133A      1.511568  
     134A      1.522229   135A      1.535944   136A      1.539975  
     137A      1.555069   138A      1.560704   139A      1.567354  
     140A      1.610959   141A      1.615810   142A      1.621468  
     143A      1.635889   144A      1.656411   145A      1.660550  
     146A      1.676926   147A      1.683070   148A      1.690334  
     149A      1.703950   150A      1.724365   151A      1.728860  
     152A      1.740693   153A      1.752006   154A      1.756871  
     155A      1.770325   156A      1.773150   157A      1.783580  
     158A      1.797337   159A      1.820710   160A      1.832767  
     161A      1.855092   162A      1.870962   163A      1.892282  
     164A      1.903208   165A      1.927380   166A      1.929033  
     167A      1.943951   168A      1.952019   169A      1.975169  
     170A      1.992057   171A      2.046617   172A      2.056389  
     173A      2.063270   174A      2.086253   175A      2.093026  
     176A      2.113858   177A      2.147550   178A      2.152453  
     179A      2.182761   180A      2.196955   181A      2.218433  
     182A      2.241570   183A      2.254345   184A      2.266592  
     185A      2.299159   186A      2.338295   187A      2.410959  
     188A      2.435293   189A      2.503668   190A      2.513749  
     191A      2.540632   192A      2.550233   193A      2.595555  
     194A      2.622582   195A      2.639972   196A      2.720206  
     197A      2.749944   198A      2.817752   199A      2.833283  
     200A      2.923424   201A      2.980526   202A      3.026518  
     203A      3.173544   204A      3.213777   205A      3.240389  
     206A      3.352646   207A      3.367608   208A      3.569023  
     209A      3.634842   210A      3.752262   211A      3.753164  
     212A      3.763513   213A      3.770051   214A      3.774436  
     215A      3.779615   216A      3.791271   217A      3.794271  
     218A      3.815692   219A      3.854630   220A      3.894437  
     221A      3.944060   222A      3.958750   223A      3.972164  
     224A      3.990069   225A      4.006581   226A      4.039529  
     227A      4.062099   228A      4.070673   229A      4.120922  
     230A      4.157792   231A      4.169719   232A      4.185712  
     233A      4.193480   234A      4.244200   235A      4.262918  
     236A      4.327416   237A      4.346108   238A      4.361183  
     239A      4.368849   240A      4.391310   241A      4.432799  
     242A      4.454260   243A      4.493137   244A      4.504491  
     245A      4.520112   246A      4.539340   247A      4.575409  
     248A      4.611214   249A      4.620890   250A      4.668480  
     251A      4.691900   252A      4.718907   253A      4.725742  
     254A      4.736114   255A      4.749627   256A      4.758942  
     257A      4.788166   258A      4.793519   259A      4.806160  
     260A      4.827074   261A      4.831356   262A      4.861771  
     263A      4.871069   264A      4.902098   265A      4.911596  
     266A      4.914601   267A      4.918856   268A      4.949763  
     269A      4.962249   270A      4.967318   271A      4.974101  
     272A      4.985131   273A      4.991511   274A      5.003985  
     275A      5.009642   276A      5.027325   277A      5.044632  
     278A      5.052380   279A      5.076619   280A      5.089083  
     281A      5.113506   282A      5.136890   283A      5.145553  
     284A      5.159163   285A      5.176152   286A      5.220342  
     287A      5.225193   288A      5.283260   289A      5.303459  
     290A      5.315009   291A      5.356402   292A      5.388449  
     293A      5.427895   294A      5.440405   295A      5.506428  
     296A      5.528340   297A      5.556920   298A      5.586574  
     299A      5.608813   300A      5.620463   301A      5.682453  
     302A      5.755329   303A      5.854195   304A      5.908052  
     305A      5.928878   306A      5.980522   307A      6.003099  
     308A      6.062555   309A      6.118993   310A      6.170746  
     311A      6.277713   312A      6.287026   313A      6.308900  
     314A      6.397304   315A      6.432114   316A      6.441737  
     317A      6.516262   318A      6.539983   319A      6.555896  
     320A      6.594181   321A      6.620895   322A      6.666380  
     323A      6.708901   324A      6.828187   325A      6.831916  
     326A      6.870705   327A      6.877170   328A      7.011718  
     329A      7.054452   330A      7.158773   331A      7.198799  
     332A      7.213451   333A      7.311939   334A      7.369754  
     335A      7.383910   336A      7.432854   337A      7.471696  
     338A      7.485797   339A      7.534576   340A      7.554662  
     341A      7.628757   342A      7.640745   343A      7.665297  
     344A      7.743390   345A      7.855093   346A      7.909863  
     347A      7.993095   348A      8.009993   349A      8.040480  
     350A      8.123910   351A      8.174851   352A      8.241480  
     353A      8.413939   354A      8.440864   355A      8.744946  
     356A      8.791344   357A      8.886814   358A      8.928496  
     359A      9.003454   360A      9.494801   361A      9.529244  
     362A      9.582494   363A      9.666698   364A      9.870725  
     365A      9.914925   366A     11.577727   367A     11.747377  
     368A     15.013004   369A     15.066749   370A     15.416277  
     371A     35.519564   372A     35.541613   373A     35.687432  
     374A     43.852977   375A     67.449741   376A     67.665775  
     377A     94.756235   378A     94.858961   379A     95.297975  
     380A    118.978952  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357711086083

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6427412716468552
    Two-Electron Energy =                 227.8991641607860856
    Total Energy =                       -296.7435771108607696



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:    33.1044      Y:   -29.4682      Z:  -170.0754

  Electronic Dipole Moment: [e a0]
     X:   -34.4286      Y:    30.6472      Z:   176.8795

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     6.8042     Total:     7.0314

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9968      Z:    17.2945     Total:    17.8720


*** tstop() called on g1 at Wed Mar 13 13:09:23 2019
Module time:
	user time   =      84.49 seconds =       1.41 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =    5641.75 seconds =      94.03 minutes
	system time =      58.11 seconds =       0.97 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: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435771108608265 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2124548772828524 [Eh]
	 Opposite-Spin Energy      =      -0.3825477193266633 [Eh]
	 Correlation Energy        =      -0.5950025966095157 [Eh]
	 Total Energy              =    -297.3385797074703305 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0708182924276175 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4590572631919960 [Eh]
	 SCS Correlation Energy    =      -0.5298755556196134 [Eh]
	 SCS Total Energy          =    -297.2734526664804662 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:09:27 2019
Module time:
	user time   =       9.80 seconds =       0.16 minutes
	system time =       0.26 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5651.55 seconds =      94.19 minutes
	system time =      58.37 seconds =       0.97 minutes
	total time  =       1952 seconds =      32.53 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33857970747033)

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


*** tstart() called on g1
*** at Wed Mar 13 13:09:27 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.600000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09761  B =      0.00930  C =      0.00894 [cm^-1]
  Rotational constants: A =   2926.20203  B =    278.65756  C =    267.88328 [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        136     136       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 2.7581721701E-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:  -241.09125413080787   -2.41091e+02   6.44848e-02 
   @DF-RHF iter   1:  -243.22987138642071   -2.13862e+00   8.12803e-03 
   @DF-RHF iter   2:  -243.36133371992133   -1.31462e-01   3.33761e-03 DIIS
   @DF-RHF iter   3:  -243.38527955576129   -2.39458e-02   7.95066e-04 DIIS
   @DF-RHF iter   4:  -243.38755185040961   -2.27229e-03   1.99113e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38772808484811   -1.76234e-04   6.44168e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38772808667315   -1.82504e-09   3.48472e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794138     2A    -15.792714     3A    -15.792202  
       4A    -11.601403     5A    -11.447595     6A     -1.525768  
       7A     -1.390143     8A     -1.375970     9A     -1.136264  
      10A     -1.038107    11A     -0.980224    12A     -0.940867  
      13A     -0.865454    14A     -0.861815    15A     -0.828119  
      16A     -0.801530    17A     -0.746928    18A     -0.727973  
      19A     -0.624046    20A     -0.594602  

    Virtual:                                                              

      21A     -0.018750    22A      0.005469    23A      0.018539  
      24A      0.023330    25A      0.046544    26A      0.055950  
      27A      0.082699    28A      0.111239    29A      0.116178  
      30A      0.119820    31A      0.138097    32A      0.152385  
      33A      0.171803    34A      0.205848    35A      0.254696  
      36A      0.316357    37A      0.325208    38A      0.371868  
      39A      0.491496    40A      0.506821    41A      0.520494  
      42A      0.544153    43A      0.561010    44A      0.565736  
      45A      0.575661    46A      0.700077    47A      0.703253  
      48A      0.723658    49A      0.725252    50A      0.743169  
      51A      0.776583    52A      0.787142    53A      0.816741  
      54A      0.833194    55A      0.859332    56A      0.882233  
      57A      0.894568    58A      0.905328    59A      0.917790  
      60A      0.939499    61A      0.959591    62A      0.963605  
      63A      0.979081    64A      0.993144    65A      1.024462  
      66A      1.072547    67A      1.088024    68A      1.109534  
      69A      1.114816    70A      1.156123    71A      1.220862  
      72A      1.223375    73A      1.289175    74A      1.296617  
      75A      1.301063    76A      1.378395    77A      1.398036  
      78A      1.420972    79A      1.453388    80A      1.518914  
      81A      1.620526    82A      1.668904    83A      1.744062  
      84A      1.785855    85A      1.854845    86A      1.890354  
      87A      1.896063    88A      1.928586    89A      1.940897  
      90A      1.953831    91A      1.978910    92A      2.002437  
      93A      2.017659    94A      2.072685    95A      2.095207  
      96A      2.111036    97A      2.169677    98A      2.270793  
      99A      2.333480   100A      2.416196   101A      2.425437  
     102A      2.431748   103A      2.502290   104A      2.562169  
     105A      2.598973   106A      2.629512   107A      2.652687  
     108A      2.686349   109A      2.778200   110A      2.804055  
     111A      2.928747   112A      2.972593   113A      3.068058  
     114A      3.116521   115A      3.143735   116A      3.165154  
     117A      3.187576   118A      3.257517   119A      3.338567  
     120A      3.386017   121A      3.419245   122A      3.809030  
     123A      3.874144   124A      7.720808   125A      7.729043  
     126A      7.772126   127A      9.173911   128A     10.144710  
     129A     10.145437   130A     10.149317   131A     10.161089  
     132A     10.167717   133A     53.961852   134A     53.997216  
     135A     54.184716   136A    128.406331  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38772808667315

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9297959764969619
    Two-Electron Energy =                 266.0990360054964867
    Total Energy =                       -243.3877280866731212


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.600000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09761  B =      0.00930  C =      0.00894 [cm^-1]
  Rotational constants: A =   2926.20203  B =    278.65756  C =    267.88328 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2991038416E-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:  -243.52219915349747   -2.43522e+02   1.00129e-02 
   @DF-RHF iter   1:  -243.66295921838451   -1.40760e-01   3.16604e-04 
   @DF-RHF iter   2:  -243.66388147275410   -9.22254e-04   5.61816e-05 DIIS
   @DF-RHF iter   3:  -243.66394419766581   -6.27249e-05   2.08944e-05 DIIS
   @DF-RHF iter   4:  -243.66395370569541   -9.50803e-06   5.23759e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66395469685344   -9.91158e-07   1.15111e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66395469685324    1.98952e-13   4.11961e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789529     2A    -15.789446     3A    -15.787259  
       4A    -11.595779     5A    -11.440135     6A     -1.535235  
       7A     -1.400492     8A     -1.387176     9A     -1.142992  
      10A     -1.042023    11A     -0.976990    12A     -0.938375  
      13A     -0.861726    14A     -0.859004    15A     -0.826259  
      16A     -0.797613    17A     -0.745566    18A     -0.727199  
      19A     -0.622303    20A     -0.592883  

    Virtual:                                                              

      21A     -0.082209    22A     -0.061218    23A     -0.055368  
      24A     -0.044984    25A     -0.028447    26A     -0.023264  
      27A     -0.021397    28A     -0.015296    29A     -0.009100  
      30A     -0.001677    31A      0.001611    32A      0.036101  
      33A      0.046237    34A      0.047120    35A      0.053236  
      36A      0.058973    37A      0.069175    38A      0.073731  
      39A      0.079784    40A      0.089502    41A      0.094661  
      42A      0.104416    43A      0.109448    44A      0.122982  
      45A      0.129420    46A      0.131434    47A      0.134256  
      48A      0.141898    49A      0.151562    50A      0.160282  
      51A      0.164648    52A      0.173324    53A      0.179837  
      54A      0.182058    55A      0.190915    56A      0.197286  
      57A      0.201019    58A      0.208079    59A      0.212327  
      60A      0.222680    61A      0.232186    62A      0.232879  
      63A      0.244732    64A      0.258097    65A      0.264785  
      66A      0.276552    67A      0.279762    68A      0.281134  
      69A      0.287870    70A      0.297893    71A      0.308406  
      72A      0.313332    73A      0.318588    74A      0.321675  
      75A      0.327039    76A      0.333403    77A      0.344069  
      78A      0.355174    79A      0.362398    80A      0.374290  
      81A      0.380108    82A      0.391316    83A      0.405895  
      84A      0.410402    85A      0.412780    86A      0.421487  
      87A      0.426524    88A      0.434755    89A      0.441450  
      90A      0.447536    91A      0.461772    92A      0.471500  
      93A      0.474925    94A      0.485830    95A      0.513400  
      96A      0.522350    97A      0.539836    98A      0.543406  
      99A      0.551302   100A      0.559590   101A      0.570051  
     102A      0.597568   103A      0.613492   104A      0.616138  
     105A      0.625209   106A      0.631551   107A      0.640385  
     108A      0.646215   109A      0.653859   110A      0.665483  
     111A      0.677474   112A      0.687993   113A      0.701589  
     114A      0.712331   115A      0.726831   116A      0.735735  
     117A      0.748590   118A      0.766352   119A      0.779094  
     120A      0.788037   121A      0.803855   122A      0.810534  
     123A      0.816665   124A      0.825724   125A      0.834510  
     126A      0.850527   127A      0.881129   128A      0.902541  
     129A      0.914905   130A      0.938228   131A      0.947888  
     132A      0.965166   133A      0.977941   134A      0.990441  
     135A      1.002114   136A      1.014536   137A      1.032685  
     138A      1.037272   139A      1.066760   140A      1.075842  
     141A      1.096001   142A      1.107084   143A      1.126741  
     144A      1.145122   145A      1.151555   146A      1.175029  
     147A      1.191272   148A      1.200712   149A      1.223242  
     150A      1.230065   151A      1.244810   152A      1.278160  
     153A      1.291493   154A      1.301396   155A      1.322304  
     156A      1.338969   157A      1.370406   158A      1.377334  
     159A      1.381692   160A      1.430061   161A      1.436541  
     162A      1.460625   163A      1.495094   164A      1.506991  
     165A      1.522565   166A      1.552011   167A      1.578148  
     168A      1.598606   169A      1.625477   170A      1.634603  
     171A      1.645207   172A      1.663651   173A      1.689666  
     174A      1.722948   175A      1.729927   176A      1.822263  
     177A      1.838525   178A      1.861021   179A      1.867553  
     180A      1.872007   181A      1.876398   182A      1.894480  
     183A      1.906800   184A      1.922394   185A      1.938010  
     186A      1.939231   187A      1.952812   188A      1.964845  
     189A      1.979843   190A      1.996331   191A      2.006725  
     192A      2.024428   193A      2.034850   194A      2.068891  
     195A      2.094470   196A      2.111092   197A      2.205400  
     198A      2.210308   199A      2.221589   200A      2.245602  
     201A      2.267723   202A      2.290478   203A      2.308444  
     204A      2.348315   205A      2.387696   206A      2.424641  
     207A      2.441029   208A      2.530347   209A      2.624119  
     210A      2.645467   211A      2.672799   212A      2.730259  
     213A      2.744279   214A      2.806356   215A      2.832761  
     216A      2.883501   217A      2.903150   218A      2.934617  
     219A      2.960469   220A      2.987173   221A      3.007704  
     222A      3.013752   223A      3.033152   224A      3.045033  
     225A      3.071301   226A      3.076025   227A      3.147027  
     228A      3.173275   229A      3.189040   230A      3.218571  
     231A      3.227156   232A      3.237178   233A      3.264677  
     234A      3.285078   235A      3.288719   236A      3.297494  
     237A      3.304514   238A      3.310565   239A      3.337175  
     240A      3.339366   241A      3.358736   242A      3.367173  
     243A      3.418521   244A      3.434719   245A      3.465214  
     246A      3.498192   247A      3.525328   248A      3.546646  
     249A      3.566772   250A      3.595023   251A      3.601592  
     252A      3.636203   253A      3.645777   254A      3.664407  
     255A      3.668663   256A      3.693896   257A      3.742265  
     258A      3.750684   259A      3.802353   260A      3.828174  
     261A      3.884106   262A      3.919995   263A      3.934823  
     264A      3.946583   265A      3.955803   266A      4.024067  
     267A      4.038052   268A      4.052898   269A      4.074925  
     270A      4.096472   271A      4.130732   272A      4.147618  
     273A      4.185944   274A      4.190523   275A      4.208593  
     276A      4.212067   277A      4.226210   278A      4.236739  
     279A      4.250249   280A      4.256593   281A      4.279161  
     282A      4.299571   283A      4.311315   284A      4.353294  
     285A      4.360822   286A      4.398222   287A      4.432660  
     288A      4.437064   289A      4.464840   290A      4.484894  
     291A      4.509148   292A      4.539746   293A      4.564464  
     294A      4.583078   295A      4.609786   296A      4.629909  
     297A      4.688437   298A      4.718727   299A      4.824297  
     300A      4.872315   301A      4.918190   302A      4.942432  
     303A      4.946385   304A      4.965543   305A      4.982577  
     306A      4.993262   307A      5.018880   308A      5.029649  
     309A      5.054029   310A      5.076976   311A      5.114625  
     312A      5.151320   313A      5.205549   314A      5.243226  
     315A      5.272809   316A      5.276106   317A      5.334392  
     318A      5.389735   319A      5.395718   320A      5.408624  
     321A      5.461511   322A      5.498371   323A      5.517165  
     324A      5.559457   325A      5.570210   326A      5.581712  
     327A      5.616449   328A      5.639271   329A      5.676792  
     330A      5.745371   331A      5.778399   332A      5.810799  
     333A      5.822351   334A      5.861498   335A      5.881253  
     336A      5.888518   337A      5.941908   338A      5.988526  
     339A      6.013714   340A      6.033622   341A      6.086525  
     342A      6.112095   343A      6.151988   344A      6.171007  
     345A      6.317360   346A      6.442435   347A      6.601915  
     348A      6.736662   349A      6.814650   350A      6.976984  
     351A      7.050509   352A      7.126048   353A      7.163102  
     354A      7.318995   355A     10.047757   356A     10.070432  
     357A     10.080240   358A     10.080596   359A     10.089381  
     360A     10.096822   361A     10.106138   362A     10.112844  
     363A     10.121963   364A     10.278037   365A     12.571765  
     366A     12.576120   367A     12.623445   368A     12.648417  
     369A     12.657440   370A     17.014296   371A     24.414328  
     372A     24.754055   373A     34.012731   374A     34.090631  
     375A     34.519006   376A     84.035771   377A     84.061627  
     378A     84.230590   379A     88.216702   380A    288.983081  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66395469685324

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4980055689943583
    Two-Electron Energy =                 266.3910189878137658
    Total Energy =                       -243.6639546968532386



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:     0.5627      Z:     0.0003

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5627      Z:     0.0003     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4302      Z:     0.0007     Total:     1.4305


*** tstop() called on g1 at Wed Mar 13 13:10:29 2019
Module time:
	user time   =      91.08 seconds =       1.52 minutes
	system time =       0.78 seconds =       0.01 minutes
	total time  =         62 seconds =       1.03 minutes
Total time:
	user time   =    5742.64 seconds =      95.71 minutes
	system time =      59.16 seconds =       0.99 minutes
	total time  =       2014 seconds =      33.57 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:10:29 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639546968532386 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393377654190891 [Eh]
	 Opposite-Spin Energy      =      -0.8069285363651905 [Eh]
	 Correlation Energy        =      -1.0462663017842795 [Eh]
	 Total Energy              =    -244.7102209986375101 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797792551396964 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9683142436382285 [Eh]
	 SCS Correlation Energy    =      -1.0480934987779249 [Eh]
	 SCS Total Energy          =    -244.7120481956311551 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:10:33 2019
Module time:
	user time   =      10.84 seconds =       0.18 minutes
	system time =       0.36 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5753.48 seconds =      95.89 minutes
	system time =      59.52 seconds =       0.99 minutes
	total time  =       2018 seconds =      33.63 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71022099863751)

   ==> 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 13:10:33 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.600000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09761  B =      0.00930  C =      0.00894 [cm^-1]
  Rotational constants: A =   2926.20203  B =    278.65756  C =    267.88328 [MHz]
  Nuclear repulsion =  327.347764426703463

  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        136     136       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 2.7581721701E-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:  -288.41949741167304   -2.88419e+02   2.01508e-01 
   @DF-RHF iter   1:  -430.46699085236492   -1.42047e+02   1.94288e-01 
   @DF-RHF iter   2:  -438.40292297627911   -7.93593e+00   1.64716e-01 DIIS
   @DF-RHF iter   3:  -508.49219608410522   -7.00893e+01   8.69903e-02 DIIS
   @DF-RHF iter   4:  -453.09842777207882    5.53938e+01   8.14269e-02 DIIS
   @DF-RHF iter   5:  -524.04320189612804   -7.09448e+01   4.31807e-02 DIIS
   @DF-RHF iter   6:  -539.21886766552927   -1.51757e+01   1.84254e-02 DIIS
   @DF-RHF iter   7:  -540.08819264098486   -8.69325e-01   7.89980e-03 DIIS
   @DF-RHF iter   8:  -540.21405301383379   -1.25860e-01   1.94129e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.23057245637904   -1.65194e-02   7.53510e-05 SOSCF, nmicro = 10
   @DF-RHF iter  10:  -540.23059321335882   -2.07570e-05   9.25674e-08 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.23059321341771   -5.88898e-11   4.16091e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.665489     2A    -15.664291     3A    -15.652689  
       4A    -11.468433     5A    -11.311003     6A     -7.560320  
       7A     -5.408981     8A     -5.408624     9A     -5.408517  
      10A     -2.102574    11A     -2.102481    12A     -2.102371  
      13A     -2.102018    14A     -2.102011    15A     -1.391617  
      16A     -1.254387    17A     -1.247129    18A     -1.000817  
      19A     -0.906990    20A     -0.848517    21A     -0.811962  
      22A     -0.735624    23A     -0.733697    24A     -0.712185  
      25A     -0.687027    26A     -0.665909    27A     -0.611861  
      28A     -0.593076    29A     -0.496706    30A     -0.456115  
      31A     -0.230233    32A     -0.228061    33A     -0.227800  

    Virtual:                                                              

      34A      0.104781    35A      0.139787    36A      0.145979  
      37A      0.150766    38A      0.173953    39A      0.197119  
      40A      0.233308    41A      0.245083    42A      0.270518  
      43A      0.313638    44A      0.360150    45A      0.443878  
      46A      0.454753    47A      0.497124    48A      0.535326  
      49A      0.619754    50A      0.625640    51A      0.638730  
      52A      0.642385    53A      0.671337    54A      0.687532  
      55A      0.692420    56A      0.718692    57A      0.726437  
      58A      0.743211    59A      0.761266    60A      0.765642  
      61A      0.767639    62A      0.789166    63A      0.827523  
      64A      0.837136    65A      0.854860    66A      0.873765  
      67A      0.885258    68A      0.899998    69A      0.914236  
      70A      0.928142    71A      0.949695    72A      0.987114  
      73A      1.007901    74A      1.012953    75A      1.068387  
      76A      1.092081    77A      1.117192    78A      1.240940  
      79A      1.255634    80A      1.340981    81A      1.357808  
      82A      1.415213    83A      1.423747    84A      1.429159  
      85A      1.509715    86A      1.530682    87A      1.554957  
      88A      1.584288    89A      1.651896    90A      1.755541  
      91A      1.806843    92A      1.869605    93A      1.910762  
      94A      1.985229    95A      2.025089    96A      2.029452  
      97A      2.056282    98A      2.068724    99A      2.084444  
     100A      2.111782   101A      2.133098   102A      2.147759  
     103A      2.208935   104A      2.227012   105A      2.243724  
     106A      2.302503   107A      2.400938   108A      2.467959  
     109A      2.541285   110A      2.559104   111A      2.562880  
     112A      2.635657   113A      2.695712   114A      2.731753  
     115A      2.759980   116A      2.782281   117A      2.814622  
     118A      2.913882   119A      2.939419   120A      3.062745  
     121A      3.105595   122A      3.202264   123A      3.253967  
     124A      3.280795   125A      3.297645   126A      3.317339  
     127A      3.388036   128A      3.465949   129A      3.512405  
     130A      3.553285   131A      3.941291   132A      4.004044  
     133A     19.323264   134A     19.343275   135A     19.449675  
     136A     56.574183  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.23059321341771

   => Energetics <=

    Nuclear Repulsion Energy =            327.3477644267034634
    One-Electron Energy =               -1499.3576831472091726
    Two-Electron Energy =                 631.7793255070880605
    Total Energy =                       -540.2305932134177056


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.600000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09761  B =      0.00930  C =      0.00894 [cm^-1]
  Rotational constants: A =   2926.20203  B =    278.65756  C =    267.88328 [MHz]
  Nuclear repulsion =  327.347764426703463

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2991038416E-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:  -540.36965270086216   -5.40370e+02   1.00478e-02 
   @DF-RHF iter   1:  -540.52077820539625   -1.51126e-01   3.35025e-04 
   @DF-RHF iter   2:  -540.52244644809980   -1.66824e-03   6.62797e-05 DIIS
   @DF-RHF iter   3:  -540.52259029915285   -1.43851e-04   2.70535e-05 DIIS
   @DF-RHF iter   4:  -540.52261028116436   -1.99820e-05   8.11243e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.52261367415326   -3.39299e-06   6.74025e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.52261367415576   -2.50111e-12   5.02232e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.661120     2A    -15.659610     3A    -15.651500  
       4A    -11.463300     5A    -11.304776     6A     -7.582675  
       7A     -5.430947     8A     -5.430907     9A     -5.430802  
      10A     -2.124910    11A     -2.124904    12A     -2.124794  
      13A     -2.124760    14A     -2.124729    15A     -1.401872  
      16A     -1.265524    17A     -1.258607    18A     -1.008355  
      19A     -0.911095    20A     -0.845801    21A     -0.809718  
      22A     -0.732322    23A     -0.731087    24A     -0.730128  
      25A     -0.687832    26A     -0.662964    27A     -0.611344  
      28A     -0.593145    29A     -0.494733    30A     -0.455643  
      31A     -0.248888    32A     -0.245942    33A     -0.245558  

    Virtual:                                                              

      34A      0.026938    35A      0.054206    36A      0.057756  
      37A      0.081262    38A      0.087407    39A      0.094667  
      40A      0.097789    41A      0.102497    42A      0.103953  
      43A      0.120467    44A      0.144036    45A      0.150779  
      46A      0.156659    47A      0.169010    48A      0.176138  
      49A      0.181513    50A      0.189682    51A      0.203231  
      52A      0.211317    53A      0.223796    54A      0.229330  
      55A      0.234410    56A      0.247582    57A      0.254768  
      58A      0.259729    59A      0.271981    60A      0.279680  
      61A      0.282220    62A      0.288073    63A      0.296467  
      64A      0.300829    65A      0.304683    66A      0.308570  
      67A      0.317431    68A      0.324917    69A      0.325636  
      70A      0.334552    71A      0.339008    72A      0.347622  
      73A      0.359926    74A      0.363692    75A      0.368657  
      76A      0.378941    77A      0.393266    78A      0.402913  
      79A      0.408208    80A      0.414042    81A      0.419115  
      82A      0.424277    83A      0.428006    84A      0.435985  
      85A      0.444885    86A      0.452707    87A      0.469590  
      88A      0.473583    89A      0.478389    90A      0.484920  
      91A      0.492924    92A      0.500449    93A      0.508256  
      94A      0.524135    95A      0.527671    96A      0.532790  
      97A      0.540691    98A      0.546905    99A      0.552705  
     100A      0.555248   101A      0.565270   102A      0.570176  
     103A      0.581851   104A      0.588696   105A      0.595214  
     106A      0.605648   107A      0.622570   108A      0.623111  
     109A      0.641840   110A      0.649818   111A      0.652490  
     112A      0.676080   113A      0.687498   114A      0.690379  
     115A      0.707507   116A      0.717716   117A      0.725509  
     118A      0.750091   119A      0.760070   120A      0.772924  
     121A      0.781993   122A      0.803228   123A      0.829157  
     124A      0.840180   125A      0.857840   126A      0.867453  
     127A      0.881541   128A      0.890288   129A      0.905761  
     130A      0.910781   131A      0.924950   132A      0.932857  
     133A      0.938390   134A      0.945728   135A      0.969378  
     136A      0.984502   137A      1.006953   138A      1.025262  
     139A      1.041641   140A      1.066296   141A      1.078334  
     142A      1.089253   143A      1.108600   144A      1.112016  
     145A      1.125864   146A      1.140224   147A      1.151172  
     148A      1.173152   149A      1.181760   150A      1.198586  
     151A      1.219536   152A      1.234057   153A      1.240035  
     154A      1.252941   155A      1.269935   156A      1.274197  
     157A      1.277554   158A      1.285510   159A      1.298273  
     160A      1.307395   161A      1.316682   162A      1.330852  
     163A      1.344994   164A      1.349516   165A      1.364661  
     166A      1.379084   167A      1.385000   168A      1.424214  
     169A      1.436273   170A      1.440342   171A      1.462464  
     172A      1.483549   173A      1.502495   174A      1.510591  
     175A      1.514045   176A      1.551581   177A      1.562617  
     178A      1.585630   179A      1.608778   180A      1.627232  
     181A      1.633239   182A      1.649086   183A      1.664541  
     184A      1.681521   185A      1.710523   186A      1.727805  
     187A      1.767489   188A      1.769106   189A      1.784122  
     190A      1.795353   191A      1.824334   192A      1.833089  
     193A      1.866518   194A      1.928627   195A      1.932165  
     196A      1.940489   197A      1.976876   198A      1.982020  
     199A      1.999114   200A      2.018234   201A      2.058422  
     202A      2.076634   203A      2.083859   204A      2.093977  
     205A      2.118806   206A      2.125961   207A      2.149434  
     208A      2.178009   209A      2.191627   210A      2.228001  
     211A      2.366539   212A      2.384188   213A      2.432182  
     214A      2.517438   215A      2.549946   216A      2.571448  
     217A      2.665921   218A      2.750070   219A      2.768021  
     220A      2.795025   221A      2.862730   222A      2.870046  
     223A      2.933739   224A      2.958732   225A      3.009521  
     226A      3.034392   227A      3.064701   228A      3.087089  
     229A      3.117659   230A      3.141311   231A      3.144170  
     232A      3.162660   233A      3.174975   234A      3.201746  
     235A      3.205808   236A      3.280691   237A      3.302447  
     238A      3.319728   239A      3.345691   240A      3.356506  
     241A      3.366233   242A      3.394215   243A      3.410893  
     244A      3.414760   245A      3.423095   246A      3.434540  
     247A      3.439302   248A      3.461272   249A      3.466197  
     250A      3.489194   251A      3.493596   252A      3.548563  
     253A      3.559366   254A      3.596166   255A      3.628220  
     256A      3.635886   257A      3.636907   258A      3.644150  
     259A      3.651096   260A      3.664412   261A      3.673718  
     262A      3.676039   263A      3.689736   264A      3.697640  
     265A      3.707615   266A      3.726125   267A      3.742628  
     268A      3.774273   269A      3.783043   270A      3.802659  
     271A      3.805715   272A      3.827489   273A      3.875761  
     274A      3.892886   275A      3.934444   276A      3.959438  
     277A      4.019568   278A      4.048608   279A      4.066446  
     280A      4.081912   281A      4.087271   282A      4.155500  
     283A      4.166319   284A      4.185759   285A      4.209960  
     286A      4.226807   287A      4.261200   288A      4.278100  
     289A      4.315027   290A      4.332259   291A      4.341152  
     292A      4.351528   293A      4.358661   294A      4.379926  
     295A      4.383557   296A      4.400864   297A      4.428543  
     298A      4.436166   299A      4.482537   300A      4.490967  
     301A      4.528719   302A      4.561042   303A      4.567207  
     304A      4.597659   305A      4.619491   306A      4.637490  
     307A      4.669748   308A      4.695221   309A      4.713107  
     310A      4.741771   311A      4.763954   312A      4.824870  
     313A      4.847807   314A      4.952983   315A      4.975885  
     316A      5.006780   317A      5.049113   318A      5.069747  
     319A      5.076753   320A      5.096419   321A      5.112055  
     322A      5.125119   323A      5.151238   324A      5.160102  
     325A      5.191801   326A      5.207313   327A      5.244794  
     328A      5.284731   329A      5.341349   330A      5.373129  
     331A      5.404598   332A      5.409865   333A      5.463957  
     334A      5.523156   335A      5.528249   336A      5.541443  
     337A      5.595292   338A      5.629870   339A      5.651750  
     340A      5.691826   341A      5.700406   342A      5.718603  
     343A      5.752375   344A      5.772936   345A      5.810117  
     346A      5.873635   347A      5.910366   348A      5.939729  
     349A      5.953903   350A      5.994014   351A      6.014277  
     352A      6.020849   353A      6.070496   354A      6.121994  
     355A      6.144140   356A      6.164187   357A      6.218372  
     358A      6.245097   359A      6.285985   360A      6.298217  
     361A      6.447719   362A      6.576262   363A      6.732601  
     364A      6.866154   365A      6.943193   366A      7.105948  
     367A      7.178592   368A      7.256782   369A      7.290540  
     370A      7.449242   371A     24.546861   372A     24.888934  
     373A     34.140774   374A     34.223677   375A     34.650380  
     376A     35.401542   377A     35.423698   378A     35.570193  
     379A     43.734878   380A    118.860986  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52261367415576

   => Energetics <=

    Nuclear Repulsion Energy =            327.3477644267034634
    One-Electron Energy =               -1499.3801681787970210
    Two-Electron Energy =                 631.5097900779378506
    Total Energy =                       -540.5226136741557639



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:    33.1044      Y:   -29.4682      Z:  -170.0754

  Electronic Dipole Moment: [e a0]
     X:   -34.2349      Y:    31.0475      Z:   175.8691

  Dipole Moment: [e a0]
     X:    -1.1305      Y:     1.5793      Z:     5.7938     Total:     6.1107

  Dipole Moment: [D]
     X:    -2.8735      Y:     4.0142      Z:    14.7263     Total:    15.5318


*** tstop() called on g1 at Wed Mar 13 13:11:08 2019
Module time:
	user time   =     107.15 seconds =       1.79 minutes
	system time =       1.09 seconds =       0.02 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =    5860.63 seconds =      97.68 minutes
	system time =      60.61 seconds =       1.01 minutes
	total time  =       2053 seconds =      34.22 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:11:08 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.5226136741557639 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4560165281130292 [Eh]
	 Opposite-Spin Energy      =      -1.1941968276111163 [Eh]
	 Correlation Energy        =      -1.6502133557241456 [Eh]
	 Total Energy              =    -542.1728270298799544 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1520055093710097 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4330361931333395 [Eh]
	 SCS Correlation Energy    =      -1.5850417025043493 [Eh]
	 SCS Total Energy          =    -542.1076553766600910 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:11:12 2019
Module time:
	user time   =      13.81 seconds =       0.23 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    5874.44 seconds =      97.91 minutes
	system time =      61.04 seconds =       1.02 minutes
	total time  =       2057 seconds =      34.28 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17282702987995)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.048800706108        0.000000000000        0.000000000000
        2     -542.172827029880      -77.827696417077      -77.827696417077

   => 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   -77.827696
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 13:11:13 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.700000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09744  B =      0.00884  C =      0.00852 [cm^-1]
  Rotational constants: A =   2921.10481  B =    265.14351  C =    255.35731 [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        136     136       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 2.7637120593E-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:   -30.97061525214987   -3.09706e+01   1.96094e-01 
   @DF-RHF iter   1:  -170.53512603384615   -1.39565e+02   2.12931e-01 
   @DF-RHF iter   2:  -290.12145349904097   -1.19586e+02   1.21426e-01 DIIS
   @DF-RHF iter   3:  -295.18399964893058   -5.06255e+00   2.55626e-02 DIIS
   @DF-RHF iter   4:  -296.67115287635733   -1.48715e+00   6.34313e-03 DIIS
   @DF-RHF iter   5:  -296.72394124305185   -5.27884e-02   1.15384e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72730417272516   -3.36293e-03   2.43545e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72731022713242   -6.05441e-06   7.63345e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72731022719398   -6.15614e-11   3.76705e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.439197     2A     -5.287753     3A     -5.287488  
       4A     -5.287450     5A     -1.981287     6A     -1.981206  
       7A     -1.981170     8A     -1.980890     9A     -1.980888  
      10A     -0.585434    11A     -0.106803    12A     -0.106676  
      13A     -0.105760  

    Virtual:                                                              

      14A      0.207504    15A      0.246103    16A      0.271379  
      17A      0.328960    18A      0.338847    19A      0.376382  
      20A      0.394340    21A      0.437573    22A      0.448157  
      23A      0.513291    24A      0.517067    25A      0.593136  
      26A      0.611790    27A      0.645791    28A      0.653913  
      29A      0.688207    30A      0.713125    31A      0.729925  
      32A      0.756724    33A      0.802276    34A      0.816142  
      35A      0.831111    36A      0.840155    37A      0.860559  
      38A      0.868143    39A      0.883580    40A      0.886022  
      41A      0.893786    42A      0.901839    43A      0.929167  
      44A      0.983851    45A      1.014066    46A      1.033347  
      47A      1.052414    48A      1.111976    49A      1.204396  
      50A      1.228405    51A      1.354756    52A      1.415039  
      53A      1.679826    54A      1.705564    55A      1.776408  
      56A      1.788109    57A      1.854439    58A      1.870766  
      59A      1.900904    60A      1.990186    61A      2.064550  
      62A      2.084708    63A      2.147999    64A      2.156866  
      65A      2.174517    66A      2.213290    67A      2.286421  
      68A      2.297514    69A      2.316500    70A      2.331555  
      71A      2.339631    72A      2.378955    73A      2.390416  
      74A      2.447121    75A      2.453147    76A      2.463619  
      77A      2.508626    78A      2.554887    79A      2.598638  
      80A      2.700564    81A      2.750490    82A      2.768885  
      83A      2.827859    84A      2.835233    85A      2.960360  
      86A      2.971030    87A      2.975957    88A      3.048149  
      89A      3.080287    90A      3.159773    91A      3.242566  
      92A      3.265352    93A      3.276672    94A      3.335928  
      95A      3.367643    96A      3.477788    97A      3.553286  
      98A      3.581127    99A      3.623017   100A      3.705242  
     101A      4.009095   102A      4.025837   103A      4.045889  
     104A      4.115127   105A      4.164379   106A      4.185904  
     107A      4.216272   108A      4.347028   109A      4.361740  
     110A      4.372631   111A      4.463731   112A      4.474189  
     113A      4.498037   114A      4.558535   115A      4.723721  
     116A      4.867050   117A      4.983373   118A      5.103549  
     119A      5.144648   120A      5.304702   121A      5.333174  
     122A      5.519534   123A      5.942812   124A      6.286221  
     125A      6.302566   126A      6.404867   127A      6.444548  
     128A     19.440007   129A     19.459727   130A     19.535510  
     131A     19.578712   132A     19.805154   133A     26.793257  
     134A     26.929019   135A     27.014979   136A     56.686722  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72731022719398

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2306177846911623
    Two-Electron Energy =                 228.5033075574971804
    Total Energy =                       -296.7273102271939820


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.700000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09744  B =      0.00884  C =      0.00852 [cm^-1]
  Rotational constants: A =   2921.10481  B =    265.14351  C =    255.35731 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2996417051E-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:  -296.73177346979787   -2.96732e+02   8.70767e-04 
   @DF-RHF iter   1:  -296.74247934679323   -1.07059e-02   1.14838e-04 
   @DF-RHF iter   2:  -296.74344131692521   -9.61970e-04   3.59289e-05 DIIS
   @DF-RHF iter   3:  -296.74357336547121   -1.32049e-04   9.56238e-06 DIIS
   @DF-RHF iter   4:  -296.74357777041865   -4.40495e-06   3.34598e-06 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -296.74357852308668   -7.52668e-07   2.75031e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74357852308691   -2.27374e-13   2.51629e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464602     2A     -5.312787     3A     -5.312786  
       4A     -5.312786     5A     -2.006687     6A     -2.006686  
       7A     -2.006686     8A     -2.006681     9A     -2.006681  
      10A     -0.607677    11A     -0.126073    12A     -0.126062  
      13A     -0.126031  

    Virtual:                                                              

      14A      0.140406    15A      0.166298    16A      0.175875  
      17A      0.177723    18A      0.188651    19A      0.197526  
      20A      0.205934    21A      0.226323    22A      0.230722  
      23A      0.264010    24A      0.269601    25A      0.284981  
      26A      0.292939    27A      0.299038    28A      0.304995  
      29A      0.321860    30A      0.328319    31A      0.333262  
      32A      0.346331    33A      0.358253    34A      0.368462  
      35A      0.371719    36A      0.376354    37A      0.387145  
      38A      0.389683    39A      0.395288    40A      0.403035  
      41A      0.411133    42A      0.420312    43A      0.426896  
      44A      0.431910    45A      0.434947    46A      0.443295  
      47A      0.451069    48A      0.464522    49A      0.469857  
      50A      0.481082    51A      0.484223    52A      0.493448  
      53A      0.500772    54A      0.514772    55A      0.523360  
      56A      0.537868    57A      0.540747    58A      0.552538  
      59A      0.564593    60A      0.572668    61A      0.579140  
      62A      0.585186    63A      0.593421    64A      0.598202  
      65A      0.601300    66A      0.610957    67A      0.617843  
      68A      0.622683    69A      0.630920    70A      0.645384  
      71A      0.657318    72A      0.673465    73A      0.688546  
      74A      0.699585    75A      0.708916    76A      0.714318  
      77A      0.716831    78A      0.727280    79A      0.734400  
      80A      0.740357    81A      0.748926    82A      0.759451  
      83A      0.769484    84A      0.785444    85A      0.788062  
      86A      0.795103    87A      0.804301    88A      0.812678  
      89A      0.813735    90A      0.834372    91A      0.837901  
      92A      0.843665    93A      0.848358    94A      0.866592  
      95A      0.892259    96A      0.895869    97A      0.903715  
      98A      0.910083    99A      0.927468   100A      0.937785  
     101A      0.959307   102A      0.967847   103A      0.974698  
     104A      0.991473   105A      1.004424   106A      1.028192  
     107A      1.048229   108A      1.055286   109A      1.081578  
     110A      1.103101   111A      1.114241   112A      1.118088  
     113A      1.164270   114A      1.206393   115A      1.224078  
     116A      1.270462   117A      1.338811   118A      1.361241  
     119A      1.376676   120A      1.385136   121A      1.390567  
     122A      1.396461   123A      1.401691   124A      1.406378  
     125A      1.419830   126A      1.427742   127A      1.444011  
     128A      1.453941   129A      1.458223   130A      1.477156  
     131A      1.493066   132A      1.502629   133A      1.508848  
     134A      1.518539   135A      1.530566   136A      1.536448  
     137A      1.551713   138A      1.555978   139A      1.563110  
     140A      1.602963   141A      1.611530   142A      1.616887  
     143A      1.632118   144A      1.650892   145A      1.655968  
     146A      1.673513   147A      1.678865   148A      1.687667  
     149A      1.701748   150A      1.721860   151A      1.724330  
     152A      1.735013   153A      1.746846   154A      1.752966  
     155A      1.765390   156A      1.766992   157A      1.777859  
     158A      1.792999   159A      1.811711   160A      1.825430  
     161A      1.849669   162A      1.868062   163A      1.887866  
     164A      1.900262   165A      1.922041   166A      1.925898  
     167A      1.931893   168A      1.947151   169A      1.971222  
     170A      1.982368   171A      2.039289   172A      2.052155  
     173A      2.056927   174A      2.081928   175A      2.086297  
     176A      2.106243   177A      2.138337   178A      2.149126  
     179A      2.173526   180A      2.191690   181A      2.215248  
     182A      2.232281   183A      2.251750   184A      2.263774  
     185A      2.295429   186A      2.329720   187A      2.408495  
     188A      2.431646   189A      2.500306   190A      2.510301  
     191A      2.537059   192A      2.542554   193A      2.592303  
     194A      2.619660   195A      2.635979   196A      2.716841  
     197A      2.747164   198A      2.814048   199A      2.828603  
     200A      2.920966   201A      2.977812   202A      3.023135  
     203A      3.170740   204A      3.210920   205A      3.237217  
     206A      3.349427   207A      3.364536   208A      3.566355  
     209A      3.631291   210A      3.751369   211A      3.752268  
     212A      3.760078   213A      3.766361   214A      3.771270  
     215A      3.775152   216A      3.784911   217A      3.789491  
     218A      3.810384   219A      3.851535   220A      3.891124  
     221A      3.940998   222A      3.956745   223A      3.968896  
     224A      3.987616   225A      4.002248   226A      4.035483  
     227A      4.057389   228A      4.068146   229A      4.118726  
     230A      4.154163   231A      4.167028   232A      4.182364  
     233A      4.189369   234A      4.240420   235A      4.259714  
     236A      4.324321   237A      4.342251   238A      4.357741  
     239A      4.364730   240A      4.387751   241A      4.430227  
     242A      4.449906   243A      4.490172   244A      4.498997  
     245A      4.516350   246A      4.536449   247A      4.572205  
     248A      4.607102   249A      4.615325   250A      4.665370  
     251A      4.688981   252A      4.715928   253A      4.721782  
     254A      4.732229   255A      4.744853   256A      4.755248  
     257A      4.782574   258A      4.789576   259A      4.802703  
     260A      4.823409   261A      4.828714   262A      4.856222  
     263A      4.868044   264A      4.899545   265A      4.909136  
     266A      4.910345   267A      4.915951   268A      4.946404  
     269A      4.958401   270A      4.961060   271A      4.970209  
     272A      4.981839   273A      4.987923   274A      4.999802  
     275A      5.005695   276A      5.025310   277A      5.039484  
     278A      5.048787   279A      5.073846   280A      5.086255  
     281A      5.101409   282A      5.134447   283A      5.136775  
     284A      5.156054   285A      5.170542   286A      5.217484  
     287A      5.221443   288A      5.272527   289A      5.300697  
     290A      5.309493   291A      5.352380   292A      5.385218  
     293A      5.422846   294A      5.434942   295A      5.503194  
     296A      5.524909   297A      5.553851   298A      5.581212  
     299A      5.605474   300A      5.617690   301A      5.678733  
     302A      5.752424   303A      5.851176   304A      5.905144  
     305A      5.925977   306A      5.977090   307A      5.999940  
     308A      6.058409   309A      6.116667   310A      6.167697  
     311A      6.275081   312A      6.283964   313A      6.305992  
     314A      6.393885   315A      6.429181   316A      6.438837  
     317A      6.513359   318A      6.537440   319A      6.552901  
     320A      6.590986   321A      6.617590   322A      6.663514  
     323A      6.705720   324A      6.825368   325A      6.827957  
     326A      6.866963   327A      6.873809   328A      7.008980  
     329A      7.051271   330A      7.154507   331A      7.195565  
     332A      7.210011   333A      7.307944   334A      7.367204  
     335A      7.379272   336A      7.428674   337A      7.466998  
     338A      7.482656   339A      7.531094   340A      7.545935  
     341A      7.624759   342A      7.635474   343A      7.661619  
     344A      7.740281   345A      7.850636   346A      7.906385  
     347A      7.989541   348A      8.006440   349A      8.037099  
     350A      8.120817   351A      8.171901   352A      8.238628  
     353A      8.410320   354A      8.437974   355A      8.742215  
     356A      8.788845   357A      8.884059   358A      8.925952  
     359A      9.000022   360A      9.492270   361A      9.526740  
     362A      9.579695   363A      9.662930   364A      9.867804  
     365A      9.911064   366A     11.573753   367A     11.743887  
     368A     15.009891   369A     15.062778   370A     15.413385  
     371A     35.515956   372A     35.535223   373A     35.669766  
     374A     43.841387   375A     67.446394   376A     67.660790  
     377A     94.752649   378A     94.854201   379A     95.294919  
     380A    118.975996  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74357852308691

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6427020422029273
    Two-Electron Energy =                 227.8991235191160456
    Total Energy =                       -296.7435785230868532



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:    33.1044      Y:   -29.4682      Z:  -174.7997

  Electronic Dipole Moment: [e a0]
     X:   -34.4286      Y:    30.6472      Z:   181.7930

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     6.9933     Total:     7.2146

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9968      Z:    17.7752     Total:    18.3376


*** tstop() called on g1 at Wed Mar 13 13:11:43 2019
Module time:
	user time   =      92.63 seconds =       1.54 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    5967.46 seconds =      99.46 minutes
	system time =      61.59 seconds =       1.03 minutes
	total time  =       2088 seconds =      34.80 minutes

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


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435785230869101 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2123618729845579 [Eh]
	 Opposite-Spin Energy      =      -0.3822637805720676 [Eh]
	 Correlation Energy        =      -0.5946256535566254 [Eh]
	 Total Energy              =    -297.3382041766435577 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707872909948526 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4587165366864811 [Eh]
	 SCS Correlation Energy    =      -0.5295038276813337 [Eh]
	 SCS Total Energy          =    -297.2730823507682203 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:11:46 2019
Module time:
	user time   =      10.24 seconds =       0.17 minutes
	system time =       0.26 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    5977.70 seconds =      99.63 minutes
	system time =      61.85 seconds =       1.03 minutes
	total time  =       2091 seconds =      34.85 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33820417664356)

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


*** tstart() called on g1
*** at Wed Mar 13 13:11:46 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.700000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09744  B =      0.00884  C =      0.00852 [cm^-1]
  Rotational constants: A =   2921.10481  B =    265.14351  C =    255.35731 [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        136     136       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 2.7637120593E-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:  -241.09126148855594   -2.41091e+02   6.44836e-02 
   @DF-RHF iter   1:  -243.22984700203469   -2.13859e+00   8.12807e-03 
   @DF-RHF iter   2:  -243.36130836227261   -1.31461e-01   3.33712e-03 DIIS
   @DF-RHF iter   3:  -243.38524688837907   -2.39385e-02   7.95026e-04 DIIS
   @DF-RHF iter   4:  -243.38751860268889   -2.27171e-03   1.99138e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38769483341855   -1.76231e-04   6.44625e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38769483524587   -1.82732e-09   3.49274e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794102     2A    -15.792673     3A    -15.792178  
       4A    -11.601378     5A    -11.447584     6A     -1.525742  
       7A     -1.390119     8A     -1.375945     9A     -1.136250  
      10A     -1.038085    11A     -0.980199    12A     -0.940847  
      13A     -0.865429    14A     -0.861791    15A     -0.828106  
      16A     -0.801513    17A     -0.746917    18A     -0.727968  
      19A     -0.624027    20A     -0.594590  

    Virtual:                                                              

      21A     -0.018588    22A      0.005486    23A      0.018628  
      24A      0.023542    25A      0.046758    26A      0.056003  
      27A      0.082788    28A      0.111504    29A      0.115565  
      30A      0.119663    31A      0.139094    32A      0.152553  
      33A      0.172196    34A      0.204447    35A      0.252048  
      36A      0.315984    37A      0.325111    38A      0.371446  
      39A      0.490964    40A      0.504545    41A      0.520231  
      42A      0.543106    43A      0.557619    44A      0.565304  
      45A      0.575198    46A      0.700063    47A      0.702803  
      48A      0.723757    49A      0.725391    50A      0.743226  
      51A      0.776403    52A      0.787262    53A      0.816938  
      54A      0.834001    55A      0.859622    56A      0.882771  
      57A      0.897386    58A      0.907046    59A      0.921538  
      60A      0.939693    61A      0.961979    62A      0.964983  
      63A      0.977003    64A      0.988176    65A      1.015747  
      66A      1.072720    67A      1.086752    68A      1.109160  
      69A      1.111844    70A      1.147651    71A      1.218432  
      72A      1.221181    73A      1.289078    74A      1.296607  
      75A      1.300934    76A      1.378290    77A      1.397951  
      78A      1.417703    79A      1.451292    80A      1.518090  
      81A      1.619974    82A      1.668238    83A      1.743961  
      84A      1.785713    85A      1.854541    86A      1.889501  
      87A      1.895125    88A      1.928337    89A      1.940660  
      90A      1.953514    91A      1.978346    92A      2.002295  
      93A      2.017017    94A      2.071613    95A      2.094887  
      96A      2.110256    97A      2.168750    98A      2.270699  
      99A      2.333030   100A      2.415910   101A      2.424964  
     102A      2.431474   103A      2.502136   104A      2.562038  
     105A      2.598323   106A      2.629512   107A      2.652679  
     108A      2.686327   109A      2.778181   110A      2.803759  
     111A      2.928425   112A      2.972616   113A      3.067949  
     114A      3.116295   115A      3.143194   116A      3.165018  
     117A      3.186771   118A      3.257479   119A      3.338435  
     120A      3.386006   121A      3.419253   122A      3.808895  
     123A      3.873801   124A      7.721474   125A      7.729220  
     126A      7.769098   127A      9.169346   128A     10.146423  
     129A     10.146928   130A     10.149499   131A     10.159097  
     132A     10.163799   133A     53.958273   134A     53.991323  
     135A     54.163215   136A    128.394755  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38769483524587

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9305666643950872
    Two-Electron Energy =                 266.0998399448218379
    Total Energy =                       -243.3876948352458953


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.700000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09744  B =      0.00884  C =      0.00852 [cm^-1]
  Rotational constants: A =   2921.10481  B =    265.14351  C =    255.35731 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2996417051E-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:  -243.52219147466946   -2.43522e+02   1.00122e-02 
   @DF-RHF iter   1:  -243.66295521738627   -1.40764e-01   3.16585e-04 
   @DF-RHF iter   2:  -243.66387909959752   -9.23882e-04   5.61877e-05 DIIS
   @DF-RHF iter   3:  -243.66394196762297   -6.28680e-05   2.08855e-05 DIIS
   @DF-RHF iter   4:  -243.66395148337153   -9.51575e-06   5.24851e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66395247912692   -9.95755e-07   1.15411e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66395247912735   -4.26326e-13   4.83126e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789530     2A    -15.789448     3A    -15.787260  
       4A    -11.595777     5A    -11.440134     6A     -1.535235  
       7A     -1.400493     8A     -1.387176     9A     -1.142993  
      10A     -1.042023    11A     -0.976991    12A     -0.938375  
      13A     -0.861726    14A     -0.859004    15A     -0.826259  
      16A     -0.797614    17A     -0.745566    18A     -0.727199  
      19A     -0.622303    20A     -0.592883  

    Virtual:                                                              

      21A     -0.082244    22A     -0.060847    23A     -0.055171  
      24A     -0.044413    25A     -0.028514    26A     -0.023338  
      27A     -0.021643    28A     -0.015347    29A     -0.009109  
      30A     -0.001796    31A      0.000741    32A      0.036161  
      33A      0.046351    34A      0.046757    35A      0.053154  
      36A      0.058925    37A      0.068738    38A      0.073379  
      39A      0.079874    40A      0.089032    41A      0.094538  
      42A      0.104296    43A      0.109312    44A      0.122510  
      45A      0.128925    46A      0.131205    47A      0.133325  
      48A      0.141237    49A      0.150997    50A      0.159786  
      51A      0.164283    52A      0.173151    53A      0.179467  
      54A      0.181002    55A      0.190240    56A      0.196637  
      57A      0.200134    58A      0.206526    59A      0.211072  
      60A      0.221423    61A      0.231306    62A      0.232673  
      63A      0.243107    64A      0.257565    65A      0.263844  
      66A      0.275152    67A      0.279469    68A      0.279953  
      69A      0.286624    70A      0.297348    71A      0.307257  
      72A      0.312139    73A      0.317750    74A      0.321064  
      75A      0.326630    76A      0.333189    77A      0.343290  
      78A      0.354494    79A      0.358332    80A      0.373840  
      81A      0.377642    82A      0.391224    83A      0.405775  
      84A      0.409727    85A      0.411897    86A      0.420717  
      87A      0.426088    88A      0.434135    89A      0.440300  
      90A      0.446433    91A      0.461424    92A      0.471190  
      93A      0.474612    94A      0.485570    95A      0.513434  
      96A      0.521952    97A      0.539574    98A      0.543721  
      99A      0.550885   100A      0.560036   101A      0.570228  
     102A      0.596417   103A      0.612102   104A      0.613838  
     105A      0.622701   106A      0.630092   107A      0.637765  
     108A      0.644041   109A      0.650103   110A      0.663340  
     111A      0.676107   112A      0.686162   113A      0.697919  
     114A      0.710709   115A      0.726273   116A      0.735431  
     117A      0.748128   118A      0.765433   119A      0.776044  
     120A      0.786186   121A      0.800443   122A      0.807395  
     123A      0.815193   124A      0.825452   125A      0.829027  
     126A      0.849592   127A      0.880253   128A      0.900549  
     129A      0.914687   130A      0.938147   131A      0.947029  
     132A      0.965135   133A      0.978543   134A      0.988549  
     135A      1.001043   136A      1.012863   137A      1.032190  
     138A      1.032767   139A      1.064987   140A      1.074255  
     141A      1.095373   142A      1.099093   143A      1.126381  
     144A      1.141397   145A      1.151483   146A      1.175070  
     147A      1.189168   148A      1.200150   149A      1.222933  
     150A      1.231665   151A      1.239167   152A      1.275464  
     153A      1.289392   154A      1.298586   155A      1.314679  
     156A      1.338289   157A      1.369956   158A      1.377236  
     159A      1.381690   160A      1.427082   161A      1.435899  
     162A      1.459972   163A      1.494805   164A      1.506875  
     165A      1.522135   166A      1.551620   167A      1.577521  
     168A      1.598066   169A      1.624103   170A      1.634290  
     171A      1.645131   172A      1.664104   173A      1.688544  
     174A      1.722548   175A      1.729012   176A      1.826924  
     177A      1.837988   178A      1.861207   179A      1.866640  
     180A      1.870356   181A      1.875581   182A      1.891239  
     183A      1.906918   184A      1.919972   185A      1.931605  
     186A      1.937763   187A      1.952308   188A      1.959575  
     189A      1.972098   190A      1.997213   191A      2.000246  
     192A      2.016896   193A      2.024396   194A      2.056480  
     195A      2.084077   196A      2.102911   197A      2.206253  
     198A      2.210358   199A      2.221454   200A      2.245883  
     201A      2.262912   202A      2.286260   203A      2.300022  
     204A      2.332266   205A      2.386831   206A      2.423647  
     207A      2.440864   208A      2.530384   209A      2.619760  
     210A      2.640285   211A      2.669496   212A      2.726683  
     213A      2.743724   214A      2.805025   215A      2.831754  
     216A      2.882300   217A      2.902720   218A      2.932875  
     219A      2.955840   220A      2.986571   221A      3.007301  
     222A      3.012946   223A      3.032864   224A      3.044475  
     225A      3.070573   226A      3.074429   227A      3.146317  
     228A      3.172401   229A      3.187329   230A      3.216307  
     231A      3.223259   232A      3.236291   233A      3.263997  
     234A      3.284157   235A      3.287313   236A      3.296724  
     237A      3.303821   238A      3.308154   239A      3.333707  
     240A      3.338571   241A      3.358107   242A      3.365519  
     243A      3.418390   244A      3.433016   245A      3.464581  
     246A      3.497662   247A      3.524978   248A      3.546543  
     249A      3.566552   250A      3.594952   251A      3.600467  
     252A      3.635386   253A      3.644574   254A      3.663380  
     255A      3.668145   256A      3.693541   257A      3.741802  
     258A      3.748134   259A      3.802039   260A      3.827341  
     261A      3.882415   262A      3.918226   263A      3.934581  
     264A      3.945246   265A      3.952780   266A      4.023585  
     267A      4.037730   268A      4.052152   269A      4.069758  
     270A      4.095580   271A      4.129989   272A      4.146538  
     273A      4.184427   274A      4.187185   275A      4.207896  
     276A      4.211331   277A      4.224977   278A      4.233107  
     279A      4.248816   280A      4.252421   281A      4.277851  
     282A      4.299945   283A      4.310320   284A      4.352940  
     285A      4.359805   286A      4.396096   287A      4.431891  
     288A      4.436209   289A      4.464637   290A      4.482744  
     291A      4.508345   292A      4.538127   293A      4.563620  
     294A      4.581903   295A      4.609223   296A      4.629395  
     297A      4.687918   298A      4.718514   299A      4.824110  
     300A      4.871900   301A      4.917977   302A      4.942283  
     303A      4.946061   304A      4.965148   305A      4.982470  
     306A      4.993083   307A      5.018608   308A      5.029152  
     309A      5.052223   310A      5.076713   311A      5.114347  
     312A      5.150277   313A      5.205187   314A      5.243184  
     315A      5.272569   316A      5.275460   317A      5.334156  
     318A      5.388977   319A      5.395241   320A      5.407589  
     321A      5.461211   322A      5.498123   323A      5.516924  
     324A      5.559303   325A      5.569571   326A      5.581022  
     327A      5.615929   328A      5.638720   329A      5.676313  
     330A      5.745219   331A      5.778030   332A      5.809703  
     333A      5.821904   334A      5.861345   335A      5.880659  
     336A      5.888044   337A      5.941633   338A      5.988497  
     339A      6.013665   340A      6.033500   341A      6.086350  
     342A      6.111796   343A      6.151788   344A      6.170793  
     345A      6.317119   346A      6.442308   347A      6.601780  
     348A      6.736422   349A      6.814540   350A      6.976460  
     351A      7.050265   352A      7.125711   353A      7.162801  
     354A      7.318936   355A     10.045234   356A     10.067365  
     357A     10.081635   358A     10.081836   359A     10.089384  
     360A     10.095551   361A     10.103341   362A     10.111679  
     363A     10.115557   364A     10.255034   365A     12.571420  
     366A     12.575331   367A     12.618846   368A     12.644056  
     369A     12.653739   370A     17.004538   371A     24.414068  
     372A     24.752413   373A     34.011570   374A     34.089351  
     375A     34.518873   376A     84.033590   377A     84.056166  
     378A     84.212257   379A     88.204340   380A    288.974922  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66395247912735

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4979883822642250
    Two-Electron Energy =                 266.3910040188094968
    Total Energy =                       -243.6639524791273743



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:     0.5627      Z:     0.0003

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5627      Z:     0.0003     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4303      Z:     0.0007     Total:     1.4305


*** tstop() called on g1 at Wed Mar 13 13:12:19 2019
Module time:
	user time   =      97.97 seconds =       1.63 minutes
	system time =       0.80 seconds =       0.01 minutes
	total time  =         33 seconds =       0.55 minutes
Total time:
	user time   =    6075.68 seconds =     101.26 minutes
	system time =      62.66 seconds =       1.04 minutes
	total time  =       2124 seconds =      35.40 minutes

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


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639524791273459 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393312349976668 [Eh]
	 Opposite-Spin Energy      =      -0.8069052088753021 [Eh]
	 Correlation Energy        =      -1.0462364438729690 [Eh]
	 Total Energy              =    -244.7101889230003167 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797770783325556 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682862506503626 [Eh]
	 SCS Correlation Energy    =      -1.0480633289829182 [Eh]
	 SCS Total Energy          =    -244.7120158081102659 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:12:23 2019
Module time:
	user time   =      11.12 seconds =       0.19 minutes
	system time =       0.37 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6086.80 seconds =     101.45 minutes
	system time =      63.03 seconds =       1.05 minutes
	total time  =       2128 seconds =      35.47 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71018892300032)

   ==> 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 13:12:23 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.700000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09744  B =      0.00884  C =      0.00852 [cm^-1]
  Rotational constants: A =   2921.10481  B =    265.14351  C =    255.35731 [MHz]
  Nuclear repulsion =  324.356350275965497

  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        136     136       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 2.7637120593E-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:  -288.41856690028249   -2.88419e+02   2.00356e-01 
   @DF-RHF iter   1:  -429.95901633904970   -1.41540e+02   1.94276e-01 
   @DF-RHF iter   2:  -437.54294967935414   -7.58393e+00   1.64251e-01 DIIS
   @DF-RHF iter   3:  -508.07706400427202   -7.05341e+01   8.73922e-02 DIIS
   @DF-RHF iter   4:  -450.66769249546900    5.74094e+01   7.55765e-02 DIIS
   @DF-RHF iter   5:  -519.72464678100732   -6.90570e+01   5.95268e-02 DIIS
   @DF-RHF iter   6:  -524.77344017183464   -5.04879e+00   4.34259e-02 DIIS
   @DF-RHF iter   7:  -539.96159766772882   -1.51882e+01   9.82780e-03 DIIS
   @DF-RHF iter   8:  -540.20713671099475   -2.45539e-01   3.26023e-03 SOSCF, nmicro = 10
   @DF-RHF iter   9:  -540.22970839314405   -2.25717e-02   5.62599e-05 SOSCF, nmicro = 9
   @DF-RHF iter  10:  -540.22972585828381   -1.74651e-05   1.22411e-07 SOSCF, nmicro = 9
   @DF-RHF iter  11:  -540.22972585831985   -3.60387e-11   6.40717e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.667922     2A    -15.666689     3A    -15.655811  
       4A    -11.471138     5A    -11.313800     6A     -7.558358  
       7A     -5.407057     8A     -5.406632     9A     -5.406528  
      10A     -2.100639    11A     -2.100523    12A     -2.100415  
      13A     -2.099988    14A     -2.099982    15A     -1.394318  
      16A     -1.257173    17A     -1.249574    18A     -1.003545  
      19A     -0.909533    20A     -0.851110    21A     -0.814409  
      22A     -0.738024    23A     -0.736222    24A     -0.709576  
      25A     -0.689877    26A     -0.668701    27A     -0.614466  
      28A     -0.595753    29A     -0.499020    30A     -0.458882  
      31A     -0.228210    32A     -0.225798    33A     -0.225565  

    Virtual:                                                              

      34A      0.102876    35A      0.137405    36A      0.143817  
      37A      0.148588    38A      0.171963    39A      0.195197  
      40A      0.231313    41A      0.242891    42A      0.267225  
      43A      0.310887    44A      0.357210    45A      0.441700  
      46A      0.452562    47A      0.494761    48A      0.534193  
      49A      0.617556    50A      0.623543    51A      0.637736  
      52A      0.641277    53A      0.669334    54A      0.686432  
      55A      0.691078    56A      0.718571    57A      0.729767  
      58A      0.747424    59A      0.763682    60A      0.768261  
      61A      0.769488    62A      0.784745    63A      0.822583  
      64A      0.832617    65A      0.851629    66A      0.868772  
      67A      0.880682    68A      0.891030    69A      0.911748  
      70A      0.923383    71A      0.947132    72A      0.984341  
      73A      1.002066    74A      1.010754    75A      1.065589  
      76A      1.082363    77A      1.106814    78A      1.237596  
      79A      1.251620    80A      1.337217    81A      1.354682  
      82A      1.412849    83A      1.421451    84A      1.426580  
      85A      1.507077    86A      1.527943    87A      1.549974  
      88A      1.580122    89A      1.648631    90A      1.752459  
      91A      1.803520    92A      1.867253    93A      1.908382  
      94A      1.982570    95A      2.021645    96A      2.026036  
      97A      2.053639    98A      2.066093    99A      2.081638  
     100A      2.108717   101A      2.130375   102A      2.144608  
     103A      2.205250   104A      2.224264   105A      2.240267  
     106A      2.299029   107A      2.398308   108A      2.464824  
     109A      2.538749   110A      2.556528   111A      2.559575  
     112A      2.632910   113A      2.692894   114A      2.728438  
     115A      2.757436   116A      2.779767   117A      2.812176  
     118A      2.911074   119A      2.936427   120A      3.059734  
     121A      3.102923   122A      3.199454   123A      3.250902  
     124A      3.277523   125A      3.294902   126A      3.313982  
     127A      3.385434   128A      3.463404   129A      3.510055  
     130A      3.550531   131A      3.938488   132A      4.001165  
     133A     19.322097   134A     19.340820   135A     19.438477  
     136A     56.567525  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22972585831985

   => Energetics <=

    Nuclear Repulsion Energy =            324.3563502759654966
    One-Electron Energy =               -1493.3216752300331791
    Two-Electron Energy =                 628.7355990957478298
    Total Energy =                       -540.2297258583198527


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.700000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09744  B =      0.00884  C =      0.00852 [cm^-1]
  Rotational constants: A =   2921.10481  B =    265.14351  C =    255.35731 [MHz]
  Nuclear repulsion =  324.356350275965497

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.2996417051E-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:  -540.36880509871594   -5.40369e+02   1.00476e-02 
   @DF-RHF iter   1:  -540.52016207648796   -1.51357e-01   3.35563e-04 
   @DF-RHF iter   2:  -540.52185039518838   -1.68832e-03   6.65794e-05 DIIS
   @DF-RHF iter   3:  -540.52199620188151   -1.45807e-04   2.71599e-05 DIIS
   @DF-RHF iter   4:  -540.52201635611368   -2.01542e-05   8.07214e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.52201975379000   -3.39768e-06   6.94489e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.52201975379262   -2.61480e-12   5.35653e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.663354     2A    -15.661792     3A    -15.654321  
       4A    -11.465778     5A    -11.307359     6A     -7.581310  
       7A     -5.429553     8A     -5.429539     9A     -5.429451  
      10A     -2.123512    11A     -2.123507    12A     -2.123419  
      13A     -2.123394    14A     -2.123367    15A     -1.404323  
      16A     -1.268060    17A     -1.260837    18A     -1.010849  
      19A     -0.913432    20A     -0.848165    21A     -0.811952  
      22A     -0.734482    23A     -0.733055    24A     -0.728216  
      25A     -0.690607    26A     -0.665507    27A     -0.613718  
      28A     -0.595601    29A     -0.496858    30A     -0.458141  
      31A     -0.247240    32A     -0.244097    33A     -0.243736  

    Virtual:                                                              

      34A      0.025679    35A      0.053162    36A      0.056708  
      37A      0.080085    38A      0.086465    39A      0.094328  
      40A      0.097368    41A      0.102481    42A      0.105205  
      43A      0.118589    44A      0.142778    45A      0.149519  
      46A      0.155429    47A      0.167467    48A      0.174344  
      49A      0.180456    50A      0.188155    51A      0.201772  
      52A      0.210438    53A      0.221417    54A      0.227736  
      55A      0.232437    56A      0.245935    57A      0.253324  
      58A      0.257975    59A      0.270211    60A      0.277427  
      61A      0.280416    62A      0.286771    63A      0.294810  
      64A      0.299874    65A      0.303500    66A      0.307306  
      67A      0.316697    68A      0.322903    69A      0.324359  
      70A      0.332903    71A      0.337658    72A      0.345697  
      73A      0.358301    74A      0.361181    75A      0.367487  
      76A      0.376899    77A      0.391841    78A      0.401060  
      79A      0.405997    80A      0.411985    81A      0.415797  
      82A      0.422552    83A      0.426325    84A      0.433499  
      85A      0.443453    86A      0.451439    87A      0.468250  
      88A      0.471165    89A      0.476687    90A      0.483629  
      91A      0.491765    92A      0.498147    93A      0.507521  
      94A      0.522084    95A      0.526275    96A      0.530126  
      97A      0.538795    98A      0.545015    99A      0.550685  
     100A      0.554226   101A      0.562834   102A      0.568695  
     103A      0.579319   104A      0.587708   105A      0.593312  
     106A      0.605714   107A      0.619035   108A      0.620779  
     109A      0.639661   110A      0.646560   111A      0.650441  
     112A      0.671786   113A      0.683129   114A      0.686281  
     115A      0.703709   116A      0.714058   117A      0.723249  
     118A      0.745468   119A      0.758247   120A      0.771573  
     121A      0.777699   122A      0.801095   123A      0.827069  
     124A      0.839351   125A      0.855644   126A      0.864133  
     127A      0.878163   128A      0.886447   129A      0.902107  
     130A      0.908482   131A      0.921669   132A      0.930939  
     133A      0.932005   134A      0.944192   135A      0.966965  
     136A      0.975810   137A      1.003194   138A      1.023695  
     139A      1.039625   140A      1.064969   141A      1.076961  
     142A      1.087038   143A      1.105774   144A      1.108994  
     145A      1.123824   146A      1.138791   147A      1.150707  
     148A      1.171260   149A      1.179002   150A      1.195909  
     151A      1.218378   152A      1.228632   153A      1.238788  
     154A      1.249849   155A      1.269455   156A      1.274067  
     157A      1.276154   158A      1.284048   159A      1.290158  
     160A      1.302203   161A      1.314842   162A      1.328281  
     163A      1.343735   164A      1.346311   165A      1.360356  
     166A      1.375153   167A      1.378016   168A      1.420030  
     169A      1.427412   170A      1.434588   171A      1.457397  
     172A      1.476876   173A      1.498517   174A      1.507045  
     175A      1.510387   176A      1.546284   177A      1.559692  
     178A      1.582540   179A      1.605391   180A      1.622469  
     181A      1.629580   182A      1.643152   183A      1.660535  
     184A      1.678652   185A      1.705575   186A      1.724814  
     187A      1.762921   188A      1.765789   189A      1.779722  
     190A      1.793179   191A      1.816540   192A      1.832653  
     193A      1.863176   194A      1.915398   195A      1.929903  
     196A      1.937124   197A      1.966983   198A      1.976346  
     199A      1.993869   200A      2.016643   201A      2.056004  
     202A      2.071786   203A      2.077248   204A      2.086937  
     205A      2.115666   206A      2.123414   207A      2.145184  
     208A      2.172746   209A      2.181930   210A      2.225355  
     211A      2.362044   212A      2.381213   213A      2.428382  
     214A      2.514878   215A      2.547355   216A      2.569050  
     217A      2.663341   218A      2.743607   219A      2.761507  
     220A      2.789773   221A      2.858637   222A      2.866998  
     223A      2.930288   224A      2.956114   225A      3.006626  
     226A      3.031654   227A      3.060714   228A      3.080742  
     229A      3.114291   230A      3.138584   231A      3.140953  
     232A      3.160202   233A      3.172449   234A      3.199183  
     235A      3.202046   236A      3.277780   237A      3.299300  
     238A      3.315239   239A      3.341586   240A      3.352121  
     241A      3.363321   242A      3.391564   243A      3.407890  
     244A      3.411432   245A      3.420122   246A      3.431537  
     247A      3.436262   248A      3.457795   249A      3.463353  
     250A      3.486079   251A      3.491331   252A      3.546232  
     253A      3.556406   254A      3.593806   255A      3.625558  
     256A      3.636279   257A      3.636765   258A      3.642799  
     259A      3.649150   260A      3.660576   261A      3.670001  
     262A      3.672773   263A      3.683660   264A      3.694867  
     265A      3.702093   266A      3.723757   267A      3.737154  
     268A      3.770435   269A      3.778621   270A      3.797677  
     271A      3.802426   272A      3.824545   273A      3.872805  
     274A      3.885342   275A      3.931641   276A      3.956249  
     277A      4.014932   278A      4.044297   279A      4.063859  
     280A      4.077732   281A      4.082123   282A      4.152601  
     283A      4.163717   284A      4.182660   285A      4.202272  
     286A      4.223549   287A      4.257995   288A      4.275162  
     289A      4.312283   290A      4.330101   291A      4.337944  
     292A      4.348683   293A      4.355128   294A      4.375473  
     295A      4.377669   296A      4.398260   297A      4.425831  
     298A      4.433177   299A      4.480039   300A      4.487645  
     301A      4.525026   302A      4.558062   303A      4.563979  
     304A      4.595078   305A      4.614507   306A      4.634431  
     307A      4.665464   308A      4.692034   309A      4.709379  
     310A      4.738670   311A      4.760891   312A      4.821264  
     313A      4.845498   314A      4.950953   315A      4.966322  
     316A      5.003819   317A      5.046538   318A      5.067476  
     319A      5.073937   320A      5.093280   321A      5.109547  
     322A      5.122219   323A      5.148554   324A      5.157204  
     325A      5.187120   326A      5.204635   327A      5.242083  
     328A      5.281308   329A      5.338437   330A      5.370824  
     331A      5.401909   332A      5.406724   333A      5.461388  
     334A      5.519845   335A      5.525278   336A      5.538012  
     337A      5.592602   338A      5.627286   339A      5.648985  
     340A      5.689261   341A      5.697418   342A      5.715339  
     343A      5.749287   344A      5.769960   345A      5.807139  
     346A      5.871278   347A      5.907580   348A      5.936379  
     349A      5.951063   350A      5.991474   351A      6.011551  
     352A      6.017926   353A      6.067960   354A      6.119452  
     355A      6.141766   356A      6.161702   357A      6.215766  
     358A      6.242391   359A      6.283352   360A      6.295786  
     361A      6.445143   362A      6.573617   363A      6.730165  
     364A      6.863628   365A      6.940837   366A      7.103228  
     367A      7.176141   368A      7.254052   369A      7.288099  
     370A      7.446839   371A     24.544123   372A     24.884697  
     373A     34.137418   374A     34.219523   375A     34.647805  
     376A     35.399301   377A     35.418700   378A     35.554204  
     379A     43.724687   380A    118.859367  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52201975379262

   => Energetics <=

    Nuclear Repulsion Energy =            324.3563502759654966
    One-Electron Energy =               -1493.3396709992771321
    Two-Electron Energy =                 628.4613009695190158
    Total Energy =                       -540.5220197537926197



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:    33.1044      Y:   -29.4682      Z:  -174.7997

  Electronic Dipole Moment: [e a0]
     X:   -34.2401      Y:    31.0530      Z:   180.7861

  Dipole Moment: [e a0]
     X:    -1.1358      Y:     1.5848      Z:     5.9864     Total:     6.2959

  Dipole Moment: [D]
     X:    -2.8869      Y:     4.0282      Z:    15.2160     Total:    16.0027


*** tstop() called on g1 at Wed Mar 13 13:12:55 2019
Module time:
	user time   =     100.65 seconds =       1.68 minutes
	system time =       1.09 seconds =       0.02 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    6187.45 seconds =     103.12 minutes
	system time =      64.12 seconds =       1.07 minutes
	total time  =       2160 seconds =      36.00 minutes

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


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.5220197537926197 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4554085032550711 [Eh]
	 Opposite-Spin Energy      =      -1.1933650262666351 [Eh]
	 Correlation Energy        =      -1.6487735295217063 [Eh]
	 Total Energy              =    -542.1707932833143104 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1518028344183570 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4320380315199621 [Eh]
	 SCS Correlation Energy    =      -1.5838408659383192 [Eh]
	 SCS Total Energy          =    -542.1058606197309473 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:13:00 2019
Module time:
	user time   =      13.81 seconds =       0.23 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6201.26 seconds =     103.35 minutes
	system time =      64.57 seconds =       1.08 minutes
	total time  =       2165 seconds =      36.08 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.17079328331431)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.048393099644        0.000000000000        0.000000000000
        2     -542.170793283314      -76.807278054979      -76.807278054979

   => 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   -76.807278
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 13:13:00 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.800000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09728  B =      0.00842  C =      0.00813 [cm^-1]
  Rotational constants: A =   2916.41334  B =    252.55693  C =    243.65099 [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        136     136       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 2.7679537995E-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:   -30.97061514122350   -3.09706e+01   1.94869e-01 
   @DF-RHF iter   1:  -169.80340372641405   -1.38833e+02   2.12752e-01 
   @DF-RHF iter   2:  -290.12979287777728   -1.20326e+02   1.21491e-01 DIIS
   @DF-RHF iter   3:  -295.17976002192711   -5.04997e+00   2.56059e-02 DIIS
   @DF-RHF iter   4:  -296.67108337739279   -1.49132e+00   6.35543e-03 DIIS
   @DF-RHF iter   5:  -296.72376359672342   -5.26802e-02   1.16347e-03 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.72715254972735   -3.38895e-03   2.43918e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72715859369674   -6.04397e-06   7.61916e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72715859375700   -6.02540e-11   3.50278e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.438808     2A     -5.287362     3A     -5.287101  
       4A     -5.287063     5A     -1.980894     6A     -1.980814  
       7A     -1.980779     8A     -1.980502     9A     -1.980500  
      10A     -0.585119    11A     -0.106511    12A     -0.106395  
      13A     -0.105511  

    Virtual:                                                              

      14A      0.204928    15A      0.244059    16A      0.269156  
      17A      0.326838    18A      0.336756    19A      0.373470  
      20A      0.391768    21A      0.435298    22A      0.445830  
      23A      0.511054    24A      0.514165    25A      0.590265  
      26A      0.608923    27A      0.644174    28A      0.651776  
      29A      0.685796    30A      0.710312    31A      0.727894  
      32A      0.753582    33A      0.798791    34A      0.814019  
      35A      0.829202    36A      0.839389    37A      0.861841  
      38A      0.868135    39A      0.884441    40A      0.886895  
      41A      0.892754    42A      0.898726    43A      0.923028  
      44A      0.973688    45A      1.008201    46A      1.030221  
      47A      1.041037    48A      1.107244    49A      1.200335  
      50A      1.224311    51A      1.351157    52A      1.410538  
      53A      1.674520    54A      1.702981    55A      1.773617  
      56A      1.785582    57A      1.851021    58A      1.867386  
      59A      1.897030    60A      1.986047    61A      2.061709  
      62A      2.080490    63A      2.145905    64A      2.154465  
      65A      2.171236    66A      2.209421    67A      2.282477  
      68A      2.294727    69A      2.313359    70A      2.328265  
      71A      2.336033    72A      2.376220    73A      2.387840  
      74A      2.444636    75A      2.450801    76A      2.460768  
      77A      2.505587    78A      2.551595    79A      2.593146  
      80A      2.697266    81A      2.747483    82A      2.765732  
      83A      2.823466    84A      2.828557    85A      2.956075  
      86A      2.967571    87A      2.971971    88A      3.044483  
      89A      3.076655    90A      3.156587    91A      3.239455  
      92A      3.259174    93A      3.271973    94A      3.332191  
      95A      3.364491    96A      3.474418    97A      3.550068  
      98A      3.577701    99A      3.619607   100A      3.701727  
     101A      4.005502   102A      4.023096   103A      4.043297  
     104A      4.111728   105A      4.160777   106A      4.183349  
     107A      4.212859   108A      4.342236   109A      4.358710  
     110A      4.369847   111A      4.460527   112A      4.471335  
     113A      4.494049   114A      4.554095   115A      4.720222  
     116A      4.863888   117A      4.979552   118A      5.100270  
     119A      5.141007   120A      5.301446   121A      5.329830  
     122A      5.516388   123A      5.939168   124A      6.283766  
     125A      6.299845   126A      6.402133   127A      6.441173  
     128A     19.437546   129A     19.455767   130A     19.531640  
     131A     19.566342   132A     19.800999   133A     26.789440  
     134A     26.925482   135A     27.012122   136A     56.679361  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72715859375700

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2396018238448505
    Two-Electron Energy =                 228.5124432300878823
    Total Energy =                       -296.7271585937569398


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.800000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09728  B =      0.00842  C =      0.00813 [cm^-1]
  Rotational constants: A =   2916.41334  B =    252.55693  C =    243.65099 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3012619876E-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:  -296.73161782755830   -2.96732e+02   8.77880e-04 
   @DF-RHF iter   1:  -296.74247535681934   -1.08575e-02   1.15530e-04 
   @DF-RHF iter   2:  -296.74344348913189   -9.68132e-04   3.59397e-05 DIIS
   @DF-RHF iter   3:  -296.74357560697052   -1.32118e-04   9.20038e-06 DIIS
   @DF-RHF iter   4:  -296.74357980818138   -4.20121e-06   3.27602e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74358051700904   -7.08828e-07   2.60468e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74358051700904    0.00000e+00   2.39947e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464605     2A     -5.312790     3A     -5.312789  
       4A     -5.312789     5A     -2.006690     6A     -2.006689  
       7A     -2.006689     8A     -2.006684     9A     -2.006684  
      10A     -0.607681    11A     -0.126077    12A     -0.126067  
      13A     -0.126035  

    Virtual:                                                              

      14A      0.139102    15A      0.165295    16A      0.175408  
      17A      0.178468    18A      0.188606    19A      0.196841  
      20A      0.205073    21A      0.224834    22A      0.229504  
      23A      0.262248    24A      0.268150    25A      0.283518  
      26A      0.291527    27A      0.297691    28A      0.303318  
      29A      0.320466    30A      0.327382    31A      0.332246  
      32A      0.344165    33A      0.355917    34A      0.366793  
      35A      0.369003    36A      0.374217    37A      0.384780  
      38A      0.388023    39A      0.393694    40A      0.401789  
      41A      0.409881    42A      0.419004    43A      0.425354  
      44A      0.431098    45A      0.433548    46A      0.441788  
      47A      0.449617    48A      0.462372    49A      0.468012  
      50A      0.478930    51A      0.482232    52A      0.491531  
      53A      0.498656    54A      0.511610    55A      0.521381  
      56A      0.536050    57A      0.538472    58A      0.551610  
      59A      0.563117    60A      0.570534    61A      0.576661  
      62A      0.583039    63A      0.591568    64A      0.596555  
      65A      0.599385    66A      0.607683    67A      0.616209  
      68A      0.620811    69A      0.627677    70A      0.642500  
      71A      0.655615    72A      0.671802    73A      0.687235  
      74A      0.696884    75A      0.706159    76A      0.713855  
      77A      0.716493    78A      0.724075    79A      0.732031  
      80A      0.738084    81A      0.746271    82A      0.754973  
      83A      0.766433    84A      0.781677    85A      0.784512  
      86A      0.791590    87A      0.801592    88A      0.810012  
      89A      0.810856    90A      0.829848    91A      0.833636  
      92A      0.842646    93A      0.844857    94A      0.862676  
      95A      0.890164    96A      0.891339    97A      0.899884  
      98A      0.907436    99A      0.925203   100A      0.932738  
     101A      0.955831   102A      0.961387   103A      0.971452  
     104A      0.989061   105A      0.999540   106A      1.025776  
     107A      1.044273   108A      1.052664   109A      1.077850  
     110A      1.100874   111A      1.110893   112A      1.116451  
     113A      1.162272   114A      1.199373   115A      1.221861  
     116A      1.268470   117A      1.335738   118A      1.361371  
     119A      1.372586   120A      1.385173   121A      1.389583  
     122A      1.393234   123A      1.402485   124A      1.403574  
     125A      1.419170   126A      1.423984   127A      1.441746  
     128A      1.448855   129A      1.452324   130A      1.473650  
     131A      1.489520   132A      1.500354   133A      1.506474  
     134A      1.515020   135A      1.525560   136A      1.533130  
     137A      1.548483   138A      1.551818   139A      1.559433  
     140A      1.594777   141A      1.607169   142A      1.612672  
     143A      1.628511   144A      1.644489   145A      1.652557  
     146A      1.670540   147A      1.674998   148A      1.684649  
     149A      1.699814   150A      1.718874   151A      1.720223  
     152A      1.729256   153A      1.742183   154A      1.749455  
     155A      1.760933   156A      1.761398   157A      1.772082  
     158A      1.788701   159A      1.804637   160A      1.818133  
     161A      1.844613   162A      1.865394   163A      1.882893  
     164A      1.896381   165A      1.915466   166A      1.921628  
     167A      1.926007   168A      1.942047   169A      1.967674  
     170A      1.974386   171A      2.030127   172A      2.048174  
     173A      2.051946   174A      2.077600   175A      2.080129  
     176A      2.099294   177A      2.127915   178A      2.147151  
     179A      2.163415   180A      2.187685   181A      2.212078  
     182A      2.223679   183A      2.249275   184A      2.261079  
     185A      2.291809   186A      2.321376   187A      2.405977  
     188A      2.428203   189A      2.497230   190A      2.507073  
     191A      2.532152   192A      2.536193   193A      2.589170  
     194A      2.616784   195A      2.632486   196A      2.713771  
     197A      2.744580   198A      2.810402   199A      2.824121  
     200A      2.918288   201A      2.975158   202A      3.019765  
     203A      3.168008   204A      3.208089   205A      3.234114  
     206A      3.346194   207A      3.361571   208A      3.563749  
     209A      3.627683   210A      3.750642   211A      3.751539  
     212A      3.757091   213A      3.762966   214A      3.768255  
     215A      3.771832   216A      3.779558   217A      3.785575  
     218A      3.805015   219A      3.848063   220A      3.887992  
     221A      3.938064   222A      3.954810   223A      3.965736  
     224A      3.985125   225A      3.998613   226A      4.031521  
     227A      4.053452   228A      4.065611   229A      4.116566  
     230A      4.150786   231A      4.164297   232A      4.178976  
     233A      4.185633   234A      4.236888   235A      4.256969  
     236A      4.321284   237A      4.337989   238A      4.354235  
     239A      4.360958   240A      4.384003   241A      4.427639  
     242A      4.445823   243A      4.487169   244A      4.493904  
     245A      4.512952   246A      4.533636   247A      4.569167  
     248A      4.603411   249A      4.610264   250A      4.662385  
     251A      4.686137   252A      4.713012   253A      4.717954  
     254A      4.728232   255A      4.740648   256A      4.751921  
     257A      4.777286   258A      4.786416   259A      4.799509  
     260A      4.819966   261A      4.826195   262A      4.851445  
     263A      4.865065   264A      4.897058   265A      4.905823  
     266A      4.907007   267A      4.913002   268A      4.942584  
     269A      4.953616   270A      4.957516   271A      4.966643  
     272A      4.978653   273A      4.984594   274A      4.996226  
     275A      5.001899   276A      5.021957   277A      5.034063  
     278A      5.045118   279A      5.071232   280A      5.082957  
     281A      5.090410   282A      5.129070   283A      5.132098  
     284A      5.153116   285A      5.165968   286A      5.214511  
     287A      5.218219   288A      5.263641   289A      5.298010  
     290A      5.305153   291A      5.348673   292A      5.382149  
     293A      5.417613   294A      5.429100   295A      5.500205  
     296A      5.521624   297A      5.550931   298A      5.576867  
     299A      5.602291   300A      5.615155   301A      5.675097  
     302A      5.749606   303A      5.848297   304A      5.902182  
     305A      5.923183   306A      5.973743   307A      5.996948  
     308A      6.054713   309A      6.114408   310A      6.164758  
     311A      6.272473   312A      6.281044   313A      6.303252  
     314A      6.390738   315A      6.426226   316A      6.436057  
     317A      6.510552   318A      6.534963   319A      6.550019  
     320A      6.587892   321A      6.614385   322A      6.660772  
     323A      6.702220   324A      6.822631   325A      6.824385  
     326A      6.863477   327A      6.870684   328A      7.006262  
     329A      7.048261   330A      7.150488   331A      7.192527  
     332A      7.206653   333A      7.303979   334A      7.364756  
     335A      7.374801   336A      7.424797   337A      7.462549  
     338A      7.479748   339A      7.527753   340A      7.537600  
     341A      7.620294   342A      7.630824   343A      7.658390  
     344A      7.737178   345A      7.846337   346A      7.903102  
     347A      7.986138   348A      8.003191   349A      8.033866  
     350A      8.117794   351A      8.168976   352A      8.235886  
     353A      8.406705   354A      8.435215   355A      8.739534  
     356A      8.786442   357A      8.881357   358A      8.923390  
     359A      8.996724   360A      9.489779   361A      9.524285  
     362A      9.576995   363A      9.659253   364A      9.865030  
     365A      9.907456   366A     11.569747   367A     11.740571  
     368A     15.007005   369A     15.058653   370A     15.410577  
     371A     35.513043   372A     35.529720   373A     35.653544  
     374A     43.830634   375A     67.443159   376A     67.655534  
     377A     94.749420   378A     94.848980   379A     95.291966  
     380A    118.973252  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358051700904

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6426244768848619
    Two-Electron Energy =                 227.8990439598758542
    Total Energy =                       -296.7435805170090362



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:    33.1044      Y:   -29.4682      Z:  -179.5240

  Electronic Dipole Moment: [e a0]
     X:   -34.4286      Y:    30.6472      Z:   186.7064

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     7.1824     Total:     7.3981

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9968      Z:    18.2560     Total:    18.8040


*** tstop() called on g1 at Wed Mar 13 13:13:40 2019
Module time:
	user time   =      82.63 seconds =       1.38 minutes
	system time =       0.51 seconds =       0.01 minutes
	total time  =         40 seconds =       0.67 minutes
Total time:
	user time   =    6284.29 seconds =     104.74 minutes
	system time =      65.09 seconds =       1.08 minutes
	total time  =       2205 seconds =      36.75 minutes

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


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435805170090362 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2122759788201819 [Eh]
	 Opposite-Spin Energy      =      -0.3820041748366031 [Eh]
	 Correlation Energy        =      -0.5942801536567850 [Eh]
	 Total Energy              =    -297.3378606706658047 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707586596067273 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4584050098039237 [Eh]
	 SCS Correlation Energy    =      -0.5291636694106510 [Eh]
	 SCS Total Energy          =    -297.2727441864196862 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:13:46 2019
Module time:
	user time   =       9.96 seconds =       0.17 minutes
	system time =       0.26 seconds =       0.00 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    6294.26 seconds =     104.90 minutes
	system time =      65.35 seconds =       1.09 minutes
	total time  =       2211 seconds =      36.85 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33786067066580)

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


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


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.800000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09728  B =      0.00842  C =      0.00813 [cm^-1]
  Rotational constants: A =   2916.41334  B =    252.55693  C =    243.65099 [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        136     136       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 2.7679537995E-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:  -241.09127053928029   -2.41091e+02   6.44830e-02 
   @DF-RHF iter   1:  -243.22982223086757   -2.13855e+00   8.12813e-03 
   @DF-RHF iter   2:  -243.36128315201387   -1.31461e-01   3.33668e-03 DIIS
   @DF-RHF iter   3:  -243.38521501744296   -2.39319e-02   7.94991e-04 DIIS
   @DF-RHF iter   4:  -243.38748618092984   -2.27116e-03   1.99170e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38766241570710   -1.76235e-04   6.45058e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38766241753646   -1.82936e-09   3.50095e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794067     2A    -15.792625     3A    -15.792154  
       4A    -11.601350     5A    -11.447574     6A     -1.525714  
       7A     -1.390092     8A     -1.375920     9A     -1.136234  
      10A     -1.038061    11A     -0.980172    12A     -0.940826  
      13A     -0.865401    14A     -0.861767    15A     -0.828092  
      16A     -0.801492    17A     -0.746905    18A     -0.727962  
      19A     -0.624008    20A     -0.594575  

    Virtual:                                                              

      21A     -0.018370    22A      0.005491    23A      0.018790  
      24A      0.023785    25A      0.047076    26A      0.056081  
      27A      0.082867    28A      0.111822    29A      0.114961  
      30A      0.119611    31A      0.140296    32A      0.152990  
      33A      0.172577    34A      0.203023    35A      0.249389  
      36A      0.315652    37A      0.325025    38A      0.371060  
      39A      0.490107    40A      0.502412    41A      0.520018  
      42A      0.542051    43A      0.554584    44A      0.565131  
      45A      0.574953    46A      0.699926    47A      0.702466  
      48A      0.723828    49A      0.725473    50A      0.743259  
      51A      0.776248    52A      0.787348    53A      0.817064  
      54A      0.834568    55A      0.859804    56A      0.882873  
      57A      0.898886    58A      0.910063    59A      0.924673  
      60A      0.940020    61A      0.964280    62A      0.966503  
      63A      0.974530    64A      0.985264    65A      1.007923  
      66A      1.073146    67A      1.085776    68A      1.108633  
      69A      1.109180    70A      1.140680    71A      1.215424  
      72A      1.220526    73A      1.288995    74A      1.296611  
      75A      1.300826    76A      1.378222    77A      1.397895  
      78A      1.415005    79A      1.449317    80A      1.517409  
      81A      1.619546    82A      1.667762    83A      1.743889  
      84A      1.785593    85A      1.854228    86A      1.888650  
      87A      1.894341    88A      1.928130    89A      1.940473  
      90A      1.953234    91A      1.977865    92A      2.002168  
      93A      2.016437    94A      2.070691    95A      2.094608  
      96A      2.109573    97A      2.167944    98A      2.270601  
      99A      2.332629   100A      2.415665   101A      2.424597  
     102A      2.431272   103A      2.501998   104A      2.561925  
     105A      2.597776   106A      2.629513   107A      2.652679  
     108A      2.686313   109A      2.778174   110A      2.803479  
     111A      2.928173   112A      2.972643   113A      3.067863  
     114A      3.116123   115A      3.142691   116A      3.164914  
     117A      3.186044   118A      3.257452   119A      3.338326  
     120A      3.386002   121A      3.419272   122A      3.808793  
     123A      3.873523   124A      7.722178   125A      7.729373  
     126A      7.765898   127A      9.165356   128A     10.148182  
     129A     10.148517   130A     10.150172   131A     10.157747  
     132A     10.161254   133A     53.955077   134A     53.985562  
     135A     54.141624   136A    128.384489  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38766241753646

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9314058890857950
    Two-Electron Energy =                 266.1007115872219515
    Total Energy =                       -243.3876624175364896


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.800000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09728  B =      0.00842  C =      0.00813 [cm^-1]
  Rotational constants: A =   2916.41334  B =    252.55693  C =    243.65099 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3012619876E-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:  -243.52218705711704   -2.43522e+02   1.00114e-02 
   @DF-RHF iter   1:  -243.66295111320287   -1.40764e-01   3.16559e-04 
   @DF-RHF iter   2:  -243.66387654649060   -9.25433e-04   5.61868e-05 DIIS
   @DF-RHF iter   3:  -243.66393954459966   -6.29981e-05   2.08706e-05 DIIS
   @DF-RHF iter   4:  -243.66394906390354   -9.51930e-06   5.25864e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66395006388788   -9.99984e-07   1.15647e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66395006388782    5.68434e-14   4.00616e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789531     2A    -15.789449     3A    -15.787261  
       4A    -11.595775     5A    -11.440134     6A     -1.535235  
       7A     -1.400493     8A     -1.387176     9A     -1.142993  
      10A     -1.042023    11A     -0.976991    12A     -0.938375  
      13A     -0.861727    14A     -0.859004    15A     -0.826259  
      16A     -0.797614    17A     -0.745566    18A     -0.727199  
      19A     -0.622303    20A     -0.592882  

    Virtual:                                                              

      21A     -0.082280    22A     -0.060479    23A     -0.054977  
      24A     -0.043864    25A     -0.028548    26A     -0.023405  
      27A     -0.021866    28A     -0.015391    29A     -0.009115  
      30A     -0.001908    31A     -0.000072    32A      0.036223  
      33A      0.046288    34A      0.046560    35A      0.053080  
      36A      0.058904    37A      0.068272    38A      0.072980  
      39A      0.079968    40A      0.088391    41A      0.094474  
      42A      0.104175    43A      0.109289    44A      0.122013  
      45A      0.128477    46A      0.131151    47A      0.132516  
      48A      0.140682    49A      0.150428    50A      0.159358  
      51A      0.163923    52A      0.172957    53A      0.179104  
      54A      0.179938    55A      0.189481    56A      0.195947  
      57A      0.199344    58A      0.204887    59A      0.209927  
      60A      0.220052    61A      0.230434    62A      0.232471  
      63A      0.241613    64A      0.256905    65A      0.262896  
      66A      0.273578    67A      0.278698    68A      0.279347  
      69A      0.285439    70A      0.296747    71A      0.306086  
      72A      0.311148    73A      0.316513    74A      0.320565  
      75A      0.326314    76A      0.333008    77A      0.342346  
      78A      0.352898    79A      0.354577    80A      0.373273  
      81A      0.376620    82A      0.391148    83A      0.405642  
      84A      0.409001    85A      0.411039    86A      0.420035  
      87A      0.425655    88A      0.433552    89A      0.439037  
      90A      0.445371    91A      0.460913    92A      0.470879  
      93A      0.474296    94A      0.485267    95A      0.513451  
      96A      0.521583    97A      0.538804    98A      0.544437  
      99A      0.550752   100A      0.560600   101A      0.570593  
     102A      0.595509   103A      0.609897   104A      0.611969  
     105A      0.621244   106A      0.628721   107A      0.634207  
     108A      0.642746   109A      0.647045   110A      0.661024  
     111A      0.675019   112A      0.684273   113A      0.694249  
     114A      0.709466   115A      0.725505   116A      0.735088  
     117A      0.747211   118A      0.764536   119A      0.772865  
     120A      0.784241   121A      0.797342   122A      0.804735  
     123A      0.813638   124A      0.824253   125A      0.825338  
     126A      0.848912   127A      0.879406   128A      0.898349  
     129A      0.914579   130A      0.938050   131A      0.946397  
     132A      0.964823   133A      0.978805   134A      0.986641  
     135A      0.999967   136A      1.010931   137A      1.027512  
     138A      1.032763   139A      1.063483   140A      1.072780  
     141A      1.090522   142A      1.096783   143A      1.126117  
     144A      1.138049   145A      1.151423   146A      1.175056  
     147A      1.186801   148A      1.199642   149A      1.222379  
     150A      1.230749   151A      1.234976   152A      1.271412  
     153A      1.287725   154A      1.296573   155A      1.309473  
     156A      1.337644   157A      1.369551   158A      1.377279  
     159A      1.381628   160A      1.423874   161A      1.435695  
     162A      1.459458   163A      1.494486   164A      1.506742  
     165A      1.521953   166A      1.551298   167A      1.576713  
     168A      1.597790   169A      1.622883   170A      1.634104  
     171A      1.645100   172A      1.664608   173A      1.687444  
     174A      1.722963   175A      1.727960   176A      1.831477  
     177A      1.837888   178A      1.861662   179A      1.866101  
     180A      1.868707   181A      1.874744   182A      1.888362  
     183A      1.905479   184A      1.918450   185A      1.924369  
     186A      1.936445   187A      1.948396   188A      1.954856  
     189A      1.964721   190A      1.993600   191A      1.998076  
     192A      2.007584   193A      2.016234   194A      2.047022  
     195A      2.074728   196A      2.100331   197A      2.206376  
     198A      2.210342   199A      2.222786   200A      2.246032  
     201A      2.259495   202A      2.281436   203A      2.292318  
     204A      2.319625   205A      2.386266   206A      2.422619  
     207A      2.440768   208A      2.530363   209A      2.615653  
     210A      2.635359   211A      2.665688   212A      2.724032  
     213A      2.743393   214A      2.803800   215A      2.830861  
     216A      2.881296   217A      2.902259   218A      2.930322  
     219A      2.951478   220A      2.985594   221A      3.006839  
     222A      3.012220   223A      3.032586   224A      3.044026  
     225A      3.069915   226A      3.072955   227A      3.145744  
     228A      3.171538   229A      3.185000   230A      3.213651  
     231A      3.220145   232A      3.235563   233A      3.263400  
     234A      3.282959   235A      3.286253   236A      3.295931  
     237A      3.303192   238A      3.306293   239A      3.331377  
     240A      3.337771   241A      3.357491   242A      3.364589  
     243A      3.418262   244A      3.431400   245A      3.464175  
     246A      3.496910   247A      3.524665   248A      3.546447  
     249A      3.566319   250A      3.594861   251A      3.599416  
     252A      3.634750   253A      3.643542   254A      3.662624  
     255A      3.667601   256A      3.693182   257A      3.741468  
     258A      3.746479   259A      3.801698   260A      3.826573  
     261A      3.881016   262A      3.916523   263A      3.934282  
     264A      3.944281   265A      3.950090   266A      4.023187  
     267A      4.037356   268A      4.051527   269A      4.065316  
     270A      4.094833   271A      4.129420   272A      4.144444  
     273A      4.180010   274A      4.186412   275A      4.207594  
     276A      4.210681   277A      4.223950   278A      4.229087  
     279A      4.246135   280A      4.251204   281A      4.276812  
     282A      4.300342   283A      4.309352   284A      4.352555  
     285A      4.358803   286A      4.394526   287A      4.431223  
     288A      4.435471   289A      4.464398   290A      4.480353  
     291A      4.507692   292A      4.536640   293A      4.562926  
     294A      4.580866   295A      4.608610   296A      4.628992  
     297A      4.687396   298A      4.718243   299A      4.823949  
     300A      4.871518   301A      4.917833   302A      4.942183  
     303A      4.945863   304A      4.964809   305A      4.982376  
     306A      4.992940   307A      5.018400   308A      5.028706  
     309A      5.050662   310A      5.076423   311A      5.114021  
     312A      5.149227   313A      5.204851   314A      5.243137  
     315A      5.272366   316A      5.274938   317A      5.334020  
     318A      5.388446   319A      5.394837   320A      5.406601  
     321A      5.460802   322A      5.497849   323A      5.516744  
     324A      5.559181   325A      5.569028   326A      5.580365  
     327A      5.615409   328A      5.638128   329A      5.675868  
     330A      5.745088   331A      5.777772   332A      5.808558  
     333A      5.821502   334A      5.861185   335A      5.879816  
     336A      5.887597   337A      5.941381   338A      5.988509  
     339A      6.013626   340A      6.033409   341A      6.086200  
     342A      6.111411   343A      6.151566   344A      6.170618  
     345A      6.316919   346A      6.442197   347A      6.601539  
     348A      6.736156   349A      6.814405   350A      6.975780  
     351A      7.050028   352A      7.125374   353A      7.162393  
     354A      7.318883   355A     10.043257   356A     10.064005  
     357A     10.083105   358A     10.083222   359A     10.089612  
     360A     10.094605   361A     10.101520   362A     10.110404  
     363A     10.111565   364A     10.234268   365A     12.571296  
     366A     12.574712   367A     12.614353   368A     12.639451  
     369A     12.650165   370A     16.995561   371A     24.413812  
     372A     24.750404   373A     34.010672   374A     34.087546  
     375A     34.518728   376A     84.032174   377A     84.051702  
     378A     84.195500   379A     88.192982   380A    288.967449  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66395006388782

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4979837340366657
    Two-Electron Energy =                 266.3910017858214587
    Total Energy =                       -243.6639500638878530



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:     0.5627      Z:     0.0003

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5627      Z:     0.0003     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4303      Z:     0.0008     Total:     1.4305


*** tstop() called on g1 at Wed Mar 13 13:14:17 2019
Module time:
	user time   =      92.26 seconds =       1.54 minutes
	system time =       0.79 seconds =       0.01 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =    6386.52 seconds =     106.44 minutes
	system time =      66.14 seconds =       1.10 minutes
	total time  =       2242 seconds =      37.37 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:14:17 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639500638878246 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393255417226479 [Eh]
	 Opposite-Spin Energy      =      -0.8068848852928237 [Eh]
	 Correlation Energy        =      -1.0462104270154715 [Eh]
	 Total Energy              =    -244.7101604909032915 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797751805742160 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682618623513883 [Eh]
	 SCS Correlation Energy    =      -1.0480370429256043 [Eh]
	 SCS Total Energy          =    -244.7119871068134387 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:14:21 2019
Module time:
	user time   =      10.62 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6397.14 seconds =     106.62 minutes
	system time =      66.48 seconds =       1.11 minutes
	total time  =       2246 seconds =      37.43 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71016049090329)

   ==> 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 13:14:21 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.800000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09728  B =      0.00842  C =      0.00813 [cm^-1]
  Rotational constants: A =   2916.41334  B =    252.55693  C =    243.65099 [MHz]
  Nuclear repulsion =  321.484826678721220

  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        136     136       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 2.7679537995E-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:  -288.41787073518134   -2.88418e+02   1.99282e-01 
   @DF-RHF iter   1:  -429.50892240390345   -1.41091e+02   1.94239e-01 
   @DF-RHF iter   2:  -436.94732843235039   -7.43841e+00   1.63758e-01 DIIS
   @DF-RHF iter   3:  -507.75658211338180   -7.08093e+01   8.75966e-02 DIIS
   @DF-RHF iter   4:  -449.19935973283134    5.85572e+01   7.24801e-02 DIIS
   @DF-RHF iter   5:  -517.12142966639294   -6.79221e+01   6.62813e-02 DIIS
   @DF-RHF iter   6:  -521.01953212614853   -3.89810e+00   5.52060e-02 DIIS
   @DF-RHF iter   7:  -532.13360119029483   -1.11141e+01   3.25549e-02 DIIS
   @DF-RHF iter   8:  -539.89634839017219   -7.76275e+00   1.03641e-02 DIIS
   @DF-RHF iter   9:  -540.18821970544502   -2.91871e-01   4.31568e-03 DIIS
   @DF-RHF iter  10:  -540.22355549417966   -3.53358e-02   9.20424e-04 SOSCF, nmicro = 10
   @DF-RHF iter  11:  -540.22853058998999   -4.97510e-03   3.60775e-05 SOSCF, nmicro = 10
   @DF-RHF iter  12:  -540.22853371351027   -3.12352e-06   1.00017e-08 SOSCF, nmicro = 10
   @DF-RHF iter  13:  -540.22853371351061   -3.41061e-13   2.84296e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.670346     2A    -15.669079     3A    -15.658888  
       4A    -11.473821     5A    -11.316586     6A     -7.556306  
       7A     -5.405038     8A     -5.404555     9A     -5.404454  
      10A     -2.098610    11A     -2.098474    12A     -2.098369  
      13A     -2.097879    14A     -2.097874    15A     -1.397011  
      16A     -1.259953    17A     -1.252010    18A     -1.006271  
      19A     -0.912070    20A     -0.853693    21A     -0.816848  
      22A     -0.740430    23A     -0.738724    24A     -0.707271  
      25A     -0.692473    26A     -0.671479    27A     -0.617091  
      28A     -0.598432    29A     -0.501336    30A     -0.461693  
      31A     -0.226077    32A     -0.223517    33A     -0.223308  

    Virtual:                                                              

      34A      0.100960    35A      0.134987    36A      0.141669  
      37A      0.146401    38A      0.169968    39A      0.193268  
      40A      0.229305    41A      0.240686    42A      0.263839  
      43A      0.308196    44A      0.354393    45A      0.439467  
      46A      0.450303    47A      0.492439    48A      0.533616  
      49A      0.615247    50A      0.621250    51A      0.637213  
      52A      0.640517    53A      0.667241    54A      0.685099  
      55A      0.689569    56A      0.718258    57A      0.732303  
      58A      0.751600    59A      0.766084    60A      0.770821  
      61A      0.771588    62A      0.781064    63A      0.816751  
      64A      0.829206    65A      0.848677    66A      0.863277  
      67A      0.874200    68A      0.884615    69A      0.909284  
      70A      0.918906    71A      0.944634    72A      0.981543  
      73A      0.995988    74A      1.008536    75A      1.062644  
      76A      1.074245    77A      1.098175    78A      1.234470  
      79A      1.248076    80A      1.333496    81A      1.351666  
      82A      1.410492    83A      1.419156    84A      1.424020  
      85A      1.504464    86A      1.525233    87A      1.545355  
      88A      1.575980    89A      1.645469    90A      1.749462  
      91A      1.800322    92A      1.864920    93A      1.906021  
      94A      1.979883    95A      2.018188    96A      2.022728  
      97A      2.051033    98A      2.063513    99A      2.078862  
     100A      2.105709   101A      2.127667   102A      2.141529  
     103A      2.201680   104A      2.221539   105A      2.236908  
     106A      2.295664   107A      2.395678   108A      2.461739  
     109A      2.536253   110A      2.553973   111A      2.556402  
     112A      2.630171   113A      2.690099   114A      2.725232  
     115A      2.754899   116A      2.777266   117A      2.809742  
     118A      2.908283   119A      2.933448   120A      3.056795  
     121A      3.100264   122A      3.196669   123A      3.247894  
     124A      3.274274   125A      3.292188   126A      3.310716  
     127A      3.382850   128A      3.460889   129A      3.507716  
     130A      3.547801   131A      3.935730   132A      3.998361  
     133A     19.321247   134A     19.338542   135A     19.427297  
     136A     56.561828  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22853371351061

   => Energetics <=

    Nuclear Repulsion Energy =            321.4848266787212197
    One-Electron Energy =               -1487.5267915760191499
    Two-Electron Energy =                 625.8134311837873156
    Total Energy =                       -540.2285337135106147


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.800000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09728  B =      0.00842  C =      0.00813 [cm^-1]
  Rotational constants: A =   2916.41334  B =    252.55693  C =    243.65099 [MHz]
  Nuclear repulsion =  321.484826678721333

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3012619876E-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:  -540.36763316795611   -5.40368e+02   1.00473e-02 
   @DF-RHF iter   1:  -540.51922532953802   -1.51592e-01   3.36123e-04 
   @DF-RHF iter   2:  -540.52093446315826   -1.70913e-03   6.69138e-05 DIIS
   @DF-RHF iter   3:  -540.52108225558391   -1.47792e-04   2.72940e-05 DIIS
   @DF-RHF iter   4:  -540.52110258601795   -2.03304e-05   8.03468e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.52110597971080   -3.39369e-06   7.13558e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -540.52110597971216   -1.36424e-12   6.19846e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.665575     2A    -15.663967     3A    -15.657090  
       4A    -11.468232     5A    -11.309913     6A     -7.579875  
       7A     -5.428129     8A     -5.428082     9A     -5.428014  
      10A     -2.122078    11A     -2.122062    12A     -2.121995  
      13A     -2.121923    14A     -2.121911    15A     -1.406764  
      16A     -1.270586    17A     -1.263057    18A     -1.013334  
      19A     -0.915761    20A     -0.850517    21A     -0.814180  
      22A     -0.736644    23A     -0.735370    24A     -0.726043  
      25A     -0.693328    26A     -0.668031    27A     -0.616105  
      28A     -0.598048    29A     -0.498987    30A     -0.460673  
      31A     -0.245479    32A     -0.242249    33A     -0.241912  

    Virtual:                                                              

      34A      0.024411    35A      0.052087    36A      0.055614  
      37A      0.078896    38A      0.085448    39A      0.093650  
      40A      0.097087    41A      0.102474    42A      0.106650  
      43A      0.116796    44A      0.141510    45A      0.148225  
      46A      0.154163    47A      0.165945    48A      0.172466  
      49A      0.179382    50A      0.186634    51A      0.200237  
      52A      0.209606    53A      0.219109    54A      0.226086  
      55A      0.230459    56A      0.244207    57A      0.252070  
      58A      0.256326    59A      0.268390    60A      0.275154  
      61A      0.278631    62A      0.285377    63A      0.293130  
      64A      0.298613    65A      0.302278    66A      0.306009  
      67A      0.315610    68A      0.320918    69A      0.322935  
      70A      0.331188    71A      0.336280    72A      0.343862  
      73A      0.356430    74A      0.359053    75A      0.366570  
      76A      0.374919    77A      0.390328    78A      0.399142  
      79A      0.403731    80A      0.409799    81A      0.412664  
      82A      0.420828    83A      0.424684    84A      0.431037  
      85A      0.441956    86A      0.450048    87A      0.466856  
      88A      0.468867    89A      0.475279    90A      0.482320  
      91A      0.490651    92A      0.495722    93A      0.506727  
      94A      0.520096    95A      0.524830    96A      0.527380  
      97A      0.536730    98A      0.543016    99A      0.548665  
     100A      0.553201   101A      0.560215   102A      0.567547  
     103A      0.576700   104A      0.586664   105A      0.591556  
     106A      0.606026   107A      0.615469   108A      0.618792  
     109A      0.637512   110A      0.643999   111A      0.648685  
     112A      0.666457   113A      0.679175   114A      0.682598  
     115A      0.700027   116A      0.710087   117A      0.720283  
     118A      0.741723   119A      0.756253   120A      0.769673  
     121A      0.773671   122A      0.799003   123A      0.825005  
     124A      0.838264   125A      0.853235   126A      0.860424  
     127A      0.875077   128A      0.883046   129A      0.898311  
     130A      0.906082   131A      0.918580   132A      0.925903  
     133A      0.928570   134A      0.942564   135A      0.961745  
     136A      0.970244   137A      1.000077   138A      1.022043  
     139A      1.037640   140A      1.063482   141A      1.074869  
     142A      1.084642   143A      1.102759   144A      1.106079  
     145A      1.121767   146A      1.137301   147A      1.149710  
     148A      1.167157   149A      1.177794   150A      1.193520  
     151A      1.216794   152A      1.223451   153A      1.238150  
     154A      1.247420   155A      1.268862   156A      1.272472  
     157A      1.274972   158A      1.282897   159A      1.284713  
     160A      1.297858   161A      1.312488   162A      1.326010  
     163A      1.340499   164A      1.345897   165A      1.356427  
     166A      1.370278   167A      1.371974   168A      1.414780  
     169A      1.420008   170A      1.429713   171A      1.451418  
     172A      1.470183   173A      1.494868   174A      1.503965  
     175A      1.506949   176A      1.541280   177A      1.556922  
     178A      1.579622   179A      1.602969   180A      1.617799  
     181A      1.626580   182A      1.638144   183A      1.656634  
     184A      1.675925   185A      1.700828   186A      1.722361  
     187A      1.757493   188A      1.762634   189A      1.775288  
     190A      1.791561   191A      1.808395   192A      1.832481  
     193A      1.859731   194A      1.898657   195A      1.928678  
     196A      1.935054   197A      1.959527   198A      1.973341  
     199A      1.988420   200A      2.015003   201A      2.053161  
     202A      2.064393   203A      2.070346   204A      2.082043  
     205A      2.112620   206A      2.120827   207A      2.140828  
     208A      2.165477   209A      2.176182   210A      2.222707  
     211A      2.358497   212A      2.378672   213A      2.425192  
     214A      2.512349   215A      2.544729   216A      2.566683  
     217A      2.660711   218A      2.737312   219A      2.755386  
     220A      2.784013   221A      2.854452   222A      2.864293  
     223A      2.926964   224A      2.953469   225A      3.003857  
     226A      3.028893   227A      3.056074   228A      3.074629  
     229A      3.110769   230A      3.135786   231A      3.137854  
     232A      3.157775   233A      3.169988   234A      3.196395  
     235A      3.198464   236A      3.274925   237A      3.296190  
     238A      3.310496   239A      3.337209   240A      3.347963  
     241A      3.360658   242A      3.388975   243A      3.404612  
     244A      3.408485   245A      3.417177   246A      3.428992  
     247A      3.433265   248A      3.454601   249A      3.460571  
     250A      3.483018   251A      3.489256   252A      3.543894  
     253A      3.553880   254A      3.591235   255A      3.622629  
     256A      3.636895   257A      3.637150   258A      3.641703  
     259A      3.647745   260A      3.657154   261A      3.666275  
     262A      3.669994   263A      3.678459   264A      3.691920  
     265A      3.697703   266A      3.721212   267A      3.732002  
     268A      3.766764   269A      3.774561   270A      3.793517  
     271A      3.799140   272A      3.821582   273A      3.870053  
     274A      3.879483   275A      3.928816   276A      3.953138  
     277A      4.010580   278A      4.040204   279A      4.061198  
     280A      4.073930   281A      4.077257   282A      4.149795  
     283A      4.161106   284A      4.179687   285A      4.195033  
     286A      4.220467   287A      4.255041   288A      4.272061  
     289A      4.309576   290A      4.327954   291A      4.334556  
     292A      4.346009   293A      4.351674   294A      4.370750  
     295A      4.372927   296A      4.395715   297A      4.422931  
     298A      4.430401   299A      4.477605   300A      4.484243  
     301A      4.521669   302A      4.555170   303A      4.560842  
     304A      4.592476   305A      4.609334   306A      4.631567  
     307A      4.661496   308A      4.689041   309A      4.706049  
     310A      4.735547   311A      4.757997   312A      4.817574  
     313A      4.843102   314A      4.948958   315A      4.957308  
     316A      5.000711   317A      5.044057   318A      5.065213  
     319A      5.071225   320A      5.090302   321A      5.107157  
     322A      5.119535   323A      5.145979   324A      5.154379  
     325A      5.182713   326A      5.201961   327A      5.239429  
     328A      5.277801   329A      5.335557   330A      5.368530  
     331A      5.399225   332A      5.403769   333A      5.458938  
     334A      5.516735   335A      5.522438   336A      5.534631  
     337A      5.589800   338A      5.624676   339A      5.646297  
     340A      5.686753   341A      5.694543   342A      5.712103  
     343A      5.746204   344A      5.766967   345A      5.804212  
     346A      5.868950   347A      5.904923   348A      5.932979  
     349A      5.948291   350A      5.989008   351A      6.008565  
     352A      6.014973   353A      6.065461   354A      6.116998  
     355A      6.139418   356A      6.159271   357A      6.213204  
     358A      6.239615   359A      6.280699   360A      6.293422  
     361A      6.442618   362A      6.571008   363A      6.727625  
     364A      6.861084   365A      6.938467   366A      7.100358  
     367A      7.173703   368A      7.251342   369A      7.285535  
     370A      7.444459   371A     24.541413   372A     24.880146  
     373A     34.134333   374A     34.214989   375A     34.645248  
     376A     35.397832   377A     35.414654   378A     35.539587  
     379A     43.715401   380A    118.858036  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.52110597971216

   => Energetics <=

    Nuclear Repulsion Energy =            321.4848266787213333
    One-Electron Energy =               -1487.5400392946994543
    Two-Electron Energy =                 625.5341066362660740
    Total Energy =                       -540.5211059797121607



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:    33.1044      Y:   -29.4682      Z:  -179.5240

  Electronic Dipole Moment: [e a0]
     X:   -34.2457      Y:    31.0584      Z:   185.7059

  Dipole Moment: [e a0]
     X:    -1.1413      Y:     1.5902      Z:     6.1820     Total:     6.4844

  Dipole Moment: [D]
     X:    -2.9009      Y:     4.0419      Z:    15.7130     Total:    16.4818


*** tstop() called on g1 at Wed Mar 13 13:14:59 2019
Module time:
	user time   =     104.16 seconds =       1.74 minutes
	system time =       1.10 seconds =       0.02 minutes
	total time  =         38 seconds =       0.63 minutes
Total time:
	user time   =    6501.30 seconds =     108.35 minutes
	system time =      67.58 seconds =       1.13 minutes
	total time  =       2284 seconds =      38.07 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:14:59 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.5211059797121607 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4548713048185221 [Eh]
	 Opposite-Spin Energy      =      -1.1926238532132807 [Eh]
	 Correlation Energy        =      -1.6474951580318027 [Eh]
	 Total Energy              =    -542.1686011377439627 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1516237682728407 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4311486238559368 [Eh]
	 SCS Correlation Energy    =      -1.5827723921287775 [Eh]
	 SCS Total Energy          =    -542.1038783718408922 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:15:04 2019
Module time:
	user time   =      13.73 seconds =       0.23 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6515.03 seconds =     108.58 minutes
	system time =      68.03 seconds =       1.13 minutes
	total time  =       2289 seconds =      38.15 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.16860113774396)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.048021161569        0.000000000000        0.000000000000
        2     -542.168601137744      -75.665080559520      -75.665080559520

   => 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   -75.665081
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 13:15:04 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.900000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09714  B =      0.00803  C =      0.00776 [cm^-1]
  Rotational constants: A =   2912.08565  B =    240.81801  C =    232.69792 [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        136     136       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 2.7711655589E-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:   -30.97061454976554   -3.09706e+01   1.93739e-01 
   @DF-RHF iter   1:  -169.04452080916525   -1.38074e+02   2.12418e-01 
   @DF-RHF iter   2:  -290.13611503634951   -1.21092e+02   1.21574e-01 DIIS
   @DF-RHF iter   3:  -295.17248732729053   -5.03637e+00   2.56844e-02 DIIS
   @DF-RHF iter   4:  -296.67086419082210   -1.49838e+00   6.37683e-03 DIIS
   @DF-RHF iter   5:  -296.72356711679197   -5.27029e-02   1.17753e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72700170480340   -3.43459e-03   2.45025e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72700777976519   -6.07496e-06   7.65115e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72700777982510   -5.99130e-11   3.26329e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.438415     2A     -5.286965     3A     -5.286708  
       4A     -5.286673     5A     -1.980495     6A     -1.980417  
       7A     -1.980382     8A     -1.980111     9A     -1.980109  
      10A     -0.584799    11A     -0.106212    12A     -0.106107  
      13A     -0.105264  

    Virtual:                                                              

      14A      0.202411    15A      0.242052    16A      0.266979  
      17A      0.324752    18A      0.334718    19A      0.370565  
      20A      0.389291    21A      0.433045    22A      0.443551  
      23A      0.508729    24A      0.511517    25A      0.587470  
      26A      0.606219    27A      0.642430    28A      0.649685  
      29A      0.683570    30A      0.707580    31A      0.725781  
      32A      0.750696    33A      0.795389    34A      0.811570  
      35A      0.827524    36A      0.838220    37A      0.863054  
      38A      0.868831    39A      0.885019    40A      0.887658  
      41A      0.891897    42A      0.895977    43A      0.917485  
      44A      0.963539    45A      1.002297    46A      1.026116  
      47A      1.032318    48A      1.103036    49A      1.196606  
      50A      1.220507    51A      1.347794    52A      1.406321  
      53A      1.669362    54A      1.700471    55A      1.770973  
      56A      1.783127    57A      1.847646    58A      1.864170  
      59A      1.893411    60A      1.982034    61A      2.058934  
      62A      2.076445    63A      2.143855    64A      2.152123  
      65A      2.168125    66A      2.205815    67A      2.278833  
      68A      2.292043    69A      2.310327    70A      2.325020  
      71A      2.332591    72A      2.373564    73A      2.385353  
      74A      2.442189    75A      2.448521    76A      2.458021  
      77A      2.502679    78A      2.548429    79A      2.587766  
      80A      2.694104    81A      2.744526    82A      2.762710  
      83A      2.817665    84A      2.824209    85A      2.952053  
      86A      2.964214    87A      2.968320    88A      3.040961  
      89A      3.073166    90A      3.153526    91A      3.236465  
      92A      3.253363    93A      3.267862    94A      3.328695  
      95A      3.361459    96A      3.471164    97A      3.546969  
      98A      3.574391    99A      3.616347   100A      3.698359  
     101A      4.002038   102A      4.020431   103A      4.040771  
     104A      4.108444   105A      4.157332   106A      4.180867  
     107A      4.209599   108A      4.337895   109A      4.355808  
     110A      4.367167   111A      4.457433   112A      4.468581  
     113A      4.490295   114A      4.549917   115A      4.716848  
     116A      4.860850   117A      4.975907   118A      5.097143  
     119A      5.137546   120A      5.298294   121A      5.326591  
     122A      5.513344   123A      5.935664   124A      6.281374  
     125A      6.297201   126A      6.399477   127A      6.437936  
     128A     19.435398   129A     19.451926   130A     19.526104  
     131A     19.556038   132A     19.797007   133A     26.785732  
     134A     26.922150   135A     27.009392   136A     56.672847  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72700777982510

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2486995306052222
    Two-Electron Energy =                 228.5216917507801497
    Total Energy =                       -296.7270077798250441


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.900000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09714  B =      0.00803  C =      0.00776 [cm^-1]
  Rotational constants: A =   2912.08565  B =    240.81801  C =    232.69792 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3045641096E-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:  -296.73146228706696   -2.96731e+02   8.84784e-04 
   @DF-RHF iter   1:  -296.74247246378070   -1.10102e-02   1.16217e-04 
   @DF-RHF iter   2:  -296.74344640469980   -9.73941e-04   3.59447e-05 DIIS
   @DF-RHF iter   3:  -296.74357845741253   -1.32053e-04   8.82534e-06 DIIS
   @DF-RHF iter   4:  -296.74358245438543   -3.99697e-06   3.18819e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74358311386902   -6.59484e-07   2.41282e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74358311386965   -6.25278e-13   2.26611e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464610     2A     -5.312795     3A     -5.312794  
       4A     -5.312794     5A     -2.006695     6A     -2.006694  
       7A     -2.006693     8A     -2.006689     9A     -2.006689  
      10A     -0.607685    11A     -0.126081    12A     -0.126072  
      13A     -0.126039  

    Virtual:                                                              

      14A      0.137805    15A      0.164277    16A      0.174863  
      17A      0.179164    18A      0.188555    19A      0.196191  
      20A      0.204241    21A      0.223382    22A      0.228281  
      23A      0.260452    24A      0.266710    25A      0.282038  
      26A      0.290135    27A      0.296367    28A      0.301683  
      29A      0.319051    30A      0.326550    31A      0.331274  
      32A      0.342042    33A      0.353645    34A      0.365139  
      35A      0.366194    36A      0.372180    37A      0.382283  
      38A      0.386364    39A      0.392119    40A      0.400445  
      41A      0.408496    42A      0.417811    43A      0.423905  
      44A      0.429913    45A      0.432242    46A      0.440254  
      47A      0.448082    48A      0.460283    49A      0.466207  
      50A      0.476647    51A      0.480419    52A      0.489531  
      53A      0.496452    54A      0.508444    55A      0.519411  
      56A      0.533952    57A      0.536629    58A      0.550732  
      59A      0.561653    60A      0.568309    61A      0.574034  
      62A      0.581159    63A      0.589721    64A      0.594688  
      65A      0.597491    66A      0.604494    67A      0.614624  
      68A      0.618921    69A      0.624925    70A      0.639554  
      71A      0.654075    72A      0.669898    73A      0.685810  
      74A      0.694418    75A      0.703284    76A      0.713287  
      77A      0.716476    78A      0.721139    79A      0.730100  
      80A      0.736242    81A      0.743298    82A      0.751115  
      83A      0.763678    84A      0.777153    85A      0.781634  
      86A      0.788198    87A      0.798968    88A      0.806971  
      89A      0.807892    90A      0.825319    91A      0.828553  
      92A      0.840530    93A      0.843276    94A      0.858936  
      95A      0.886363    96A      0.888201    97A      0.896436  
      98A      0.904607    99A      0.922832   100A      0.927801  
     101A      0.952049   102A      0.955788   103A      0.968011  
     104A      0.986648   105A      0.994474   106A      1.023233  
     107A      1.040140   108A      1.050093   109A      1.073120  
     110A      1.099124   111A      1.108172   112A      1.115038  
     113A      1.160067   114A      1.193096   115A      1.219432  
     116A      1.266492   117A      1.333267   118A      1.361331  
     119A      1.369523   120A      1.385117   121A      1.388808  
     122A      1.390318   123A      1.399831   124A      1.404406  
     125A      1.418195   126A      1.420624   127A      1.437234  
     128A      1.443477   129A      1.448063   130A      1.470223  
     131A      1.486072   132A      1.498542   133A      1.504352  
     134A      1.511592   135A      1.521162   136A      1.529881  
     137A      1.545502   138A      1.548245   139A      1.556054  
     140A      1.586716   141A      1.602716   142A      1.608854  
     143A      1.625087   144A      1.638211   145A      1.649700  
     146A      1.667535   147A      1.671551   148A      1.681536  
     149A      1.698082   150A      1.714216   151A      1.717588  
     152A      1.724062   153A      1.738243   154A      1.745999  
     155A      1.755700   156A      1.756903   157A      1.766016  
     158A      1.784416   159A      1.799119   160A      1.810832  
     161A      1.840175   162A      1.862848   163A      1.877340  
     164A      1.891861   165A      1.907452   166A      1.918714  
     167A      1.924191   168A      1.936866   169A      1.963821  
     170A      1.968532   171A      2.019611   172A      2.044763  
     173A      2.047930   174A      2.072962   175A      2.074688  
     176A      2.092665   177A      2.117899   178A      2.145496  
     179A      2.153416   180A      2.184357   181A      2.208899  
     182A      2.215412   183A      2.246836   184A      2.258450  
     185A      2.288239   186A      2.313629   187A      2.403381  
     188A      2.424948   189A      2.494394   190A      2.504035  
     191A      2.525199   192A      2.532187   193A      2.586176  
     194A      2.613949   195A      2.629421   196A      2.710914  
     197A      2.742018   198A      2.806837   199A      2.819878  
     200A      2.915220   201A      2.972539   202A      3.016499  
     203A      3.165332   204A      3.205315   205A      3.231122  
     206A      3.342950   207A      3.358707   208A      3.561215  
     209A      3.624151   210A      3.750028   211A      3.750955  
     212A      3.754619   213A      3.759902   214A      3.765360  
     215A      3.769268   216A      3.775172   217A      3.782055  
     218A      3.799429   219A      3.844313   220A      3.885055  
     221A      3.935264   222A      3.952924   223A      3.962666  
     224A      3.982624   225A      3.995535   226A      4.027723  
     227A      4.049981   228A      4.063118   229A      4.114445  
     230A      4.147622   231A      4.161491   232A      4.175569  
     233A      4.182351   234A      4.233624   235A      4.254604  
     236A      4.318323   237A      4.333251   238A      4.350738  
     239A      4.357532   240A      4.380255   241A      4.425020  
     242A      4.442074   243A      4.484147   244A      4.489352  
     245A      4.509837   246A      4.530887   247A      4.566321  
     248A      4.600134   249A      4.605696   250A      4.659447  
     251A      4.683394   252A      4.710177   253A      4.714265  
     254A      4.724200   255A      4.736980   256A      4.748883  
     257A      4.772661   258A      4.783597   259A      4.796524  
     260A      4.816735   261A      4.823815   262A      4.847294  
     263A      4.862150   264A      4.894660   265A      4.902027  
     266A      4.904171   267A      4.910018   268A      4.938363  
     269A      4.949748   270A      4.954795   271A      4.963319  
     272A      4.975570   273A      4.981421   274A      4.993016  
     275A      4.998137   276A      5.015633   277A      5.029837  
     278A      5.041593   279A      5.068749   280A      5.077453  
     281A      5.083679   282A      5.122150   283A      5.129807  
     284A      5.150245   285A      5.162130   286A      5.211458  
     287A      5.215413   288A      5.256506   289A      5.295399  
     290A      5.301446   291A      5.345224   292A      5.379138  
     293A      5.411720   294A      5.423595   295A      5.497396  
     296A      5.518490   297A      5.548155   298A      5.573306  
     299A      5.599244   300A      5.612802   301A      5.671578  
     302A      5.746878   303A      5.845526   304A      5.899200  
     305A      5.920490   306A      5.970512   307A      5.994122  
     308A      6.051394   309A      6.112204   310A      6.161920  
     311A      6.269885   312A      6.278206   313A      6.300635  
     314A      6.387768   315A      6.423191   316A      6.433340  
     317A      6.507843   318A      6.532509   319A      6.547241  
     320A      6.584883   321A      6.611312   322A      6.658122  
     323A      6.698421   324A      6.819958   325A      6.821153  
     326A      6.860225   327A      6.867764   328A      7.003524  
     329A      7.045390   330A      7.146677   331A      7.189611  
     332A      7.203390   333A      7.300024   334A      7.362400  
     335A      7.370546   336A      7.421156   337A      7.458324  
     338A      7.477030   339A      7.524539   340A      7.529781  
     341A      7.615308   342A      7.626936   343A      7.655491  
     344A      7.734148   345A      7.842052   346A      7.900011  
     347A      7.982897   348A      7.999996   349A      8.030774  
     350A      8.114848   351A      8.166104   352A      8.233258  
     353A      8.403129   354A      8.432576   355A      8.736918  
     356A      8.784122   357A      8.878718   358A      8.920801  
     359A      8.993547   360A      9.487340   361A      9.521881  
     362A      9.574393   363A      9.655646   364A      9.862387  
     365A      9.904116   366A     11.565788   367A     11.737423  
     368A     15.004305   369A     15.054441   370A     15.407842  
     371A     35.510720   372A     35.525034   373A     35.638526  
     374A     43.820585   375A     67.440034   376A     67.650217  
     377A     94.746488   378A     94.843431   379A     95.289092  
     380A    118.970683  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358311386965

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6425052440310992
    Two-Electron Energy =                 227.8989221301614521
    Total Energy =                       -296.7435831138696471



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:    33.1044      Y:   -29.4682      Z:  -184.2483

  Electronic Dipole Moment: [e a0]
     X:   -34.4286      Y:    30.6472      Z:   191.6199

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     7.3716     Total:     7.5818

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9967      Z:    18.7367     Total:    19.2711


*** tstop() called on g1 at Wed Mar 13 13:15:34 2019
Module time:
	user time   =      80.32 seconds =       1.34 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    6595.76 seconds =     109.93 minutes
	system time =      68.57 seconds =       1.14 minutes
	total time  =       2319 seconds =      38.65 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:15:34 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435831138696471 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2121966018158492 [Eh]
	 Opposite-Spin Energy      =      -0.3817666442846295 [Eh]
	 Correlation Energy        =      -0.5939632461004788 [Eh]
	 Total Energy              =    -297.3375463599701334 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707322006052831 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4581199731415554 [Eh]
	 SCS Correlation Energy    =      -0.5288521737468385 [Eh]
	 SCS Total Energy          =    -297.2724352876164744 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:15:37 2019
Module time:
	user time   =       9.93 seconds =       0.17 minutes
	system time =       0.29 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    6605.69 seconds =     110.09 minutes
	system time =      68.86 seconds =       1.15 minutes
	total time  =       2322 seconds =      38.70 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33754635997013)

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


*** tstart() called on g1
*** at Wed Mar 13 13:15:37 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.900000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09714  B =      0.00803  C =      0.00776 [cm^-1]
  Rotational constants: A =   2912.08565  B =    240.81801  C =    232.69792 [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        136     136       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 2.7711655589E-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:  -241.09126855573999   -2.41091e+02   6.44824e-02 
   @DF-RHF iter   1:  -243.22979759408787   -2.13853e+00   8.12821e-03 
   @DF-RHF iter   2:  -243.36125832873830   -1.31461e-01   3.33629e-03 DIIS
   @DF-RHF iter   3:  -243.38518422293481   -2.39259e-02   7.94961e-04 DIIS
   @DF-RHF iter   4:  -243.38745487063383   -2.27065e-03   1.99203e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38763111414332   -1.76244e-04   6.45457e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38763111597490   -1.83158e-09   3.50877e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794034     2A    -15.792573     3A    -15.792130  
       4A    -11.601321     5A    -11.447564     6A     -1.525684  
       7A     -1.390064     8A     -1.375895     9A     -1.136217  
      10A     -1.038037    11A     -0.980145    12A     -0.940804  
      13A     -0.865373    14A     -0.861743    15A     -0.828078  
      16A     -0.801470    17A     -0.746893    18A     -0.727955  
      19A     -0.623988    20A     -0.594558  

    Virtual:                                                              

      21A     -0.018097    22A      0.005492    23A      0.019019  
      24A      0.024054    25A      0.047498    26A      0.056189  
      27A      0.082933    28A      0.112151    29A      0.114442  
      30A      0.119627    31A      0.141699    32A      0.153649  
      33A      0.172939    34A      0.201574    35A      0.246734  
      36A      0.315360    37A      0.324948    38A      0.370711  
      39A      0.488833    40A      0.500622    41A      0.519847  
      42A      0.540980    43A      0.552145    44A      0.565033  
      45A      0.574807    46A      0.699703    47A      0.702222  
      48A      0.723877    49A      0.725504    50A      0.743265  
      51A      0.776117    52A      0.787411    53A      0.817147  
      54A      0.835007    55A      0.859926    56A      0.882716  
      57A      0.899366    58A      0.913757    59A      0.927054  
      60A      0.940439    61A      0.966464    62A      0.968111  
      63A      0.972638    64A      0.983564    65A      1.001107  
      66A      1.073775    67A      1.085008    68A      1.105297  
      69A      1.109316    70A      1.135226    71A      1.212740  
      72A      1.220178    73A      1.288923    74A      1.296620  
      75A      1.300735    76A      1.378177    77A      1.397859  
      78A      1.412813    79A      1.447449    80A      1.516855  
      81A      1.619218    82A      1.667421    83A      1.743838  
      84A      1.785494    85A      1.853893    86A      1.887821  
      87A      1.893691    88A      1.927959    89A      1.940326  
      90A      1.952987    91A      1.977461    92A      2.002051  
      93A      2.015915    94A      2.069901    95A      2.094366  
      96A      2.108985    97A      2.167256    98A      2.270498  
      99A      2.332274   100A      2.415453   101A      2.424322  
     102A      2.431123   103A      2.501868   104A      2.561829  
     105A      2.597317   106A      2.629517   107A      2.652686  
     108A      2.686305   109A      2.778176   110A      2.803218  
     111A      2.927981   112A      2.972671   113A      3.067795  
     114A      3.115997   115A      3.142217   116A      3.164833  
     117A      3.185398   118A      3.257432   119A      3.338235  
     120A      3.386002   121A      3.419294   122A      3.808717  
     123A      3.873302   124A      7.722946   125A      7.729530  
     126A      7.762647   127A      9.161941   128A     10.149956  
     129A     10.150168   130A     10.151190   131A     10.156954  
     132A     10.159778   133A     53.952357   134A     53.980049  
     135A     54.120429   136A    128.375496  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38763111597490

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9322775268866508
    Two-Electron Energy =                 266.1016145265843988
    Total Energy =                       -243.3876311159748980


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -3.900000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09714  B =      0.00803  C =      0.00776 [cm^-1]
  Rotational constants: A =   2912.08565  B =    240.81801  C =    232.69792 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3045641096E-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:  -243.52218680649023   -2.43522e+02   1.00105e-02 
   @DF-RHF iter   1:  -243.66294700688061   -1.40760e-01   3.16532e-04 
   @DF-RHF iter   2:  -243.66387392540361   -9.26919e-04   5.61800e-05 DIIS
   @DF-RHF iter   3:  -243.66393704234792   -6.31169e-05   2.08509e-05 DIIS
   @DF-RHF iter   4:  -243.66394656176169   -9.51941e-06   5.26799e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66394756564523   -1.00388e-06   1.15842e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66394756564503    1.98952e-13   4.07668e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789531     2A    -15.789450     3A    -15.787262  
       4A    -11.595773     5A    -11.440133     6A     -1.535235  
       7A     -1.400493     8A     -1.387175     9A     -1.142993  
      10A     -1.042022    11A     -0.976991    12A     -0.938374  
      13A     -0.861726    14A     -0.859004    15A     -0.826259  
      16A     -0.797614    17A     -0.745566    18A     -0.727199  
      19A     -0.622302    20A     -0.592882  

    Virtual:                                                              

      21A     -0.082317    22A     -0.060113    23A     -0.054785  
      24A     -0.043347    25A     -0.028568    26A     -0.023466  
      27A     -0.022066    28A     -0.015426    29A     -0.009114  
      30A     -0.002004    31A     -0.000834    32A      0.036285  
      33A      0.045900    34A      0.046658    35A      0.052995  
      36A      0.058916    37A      0.067779    38A      0.072535  
      39A      0.080049    40A      0.087685    41A      0.094444  
      42A      0.104045    43A      0.109316    44A      0.121498  
      45A      0.128073    46A      0.131211    47A      0.131885  
      48A      0.140219    49A      0.149855    50A      0.158978  
      51A      0.163566    52A      0.172736    53A      0.178650  
      54A      0.178932    55A      0.188628    56A      0.195260  
      57A      0.198614    58A      0.203166    59A      0.208837  
      60A      0.218560    61A      0.229602    62A      0.232240  
      63A      0.240284    64A      0.256085    65A      0.262020  
      66A      0.271899    67A      0.277601    68A      0.279091  
      69A      0.284346    70A      0.296030    71A      0.304946  
      72A      0.310234    73A      0.314977    74A      0.320162  
      75A      0.326044    76A      0.332773    77A      0.340935  
      78A      0.349087    79A      0.353529    80A      0.372783  
      81A      0.376249    82A      0.391078    83A      0.405464  
      84A      0.408250    85A      0.410219    86A      0.419407  
      87A      0.425216    88A      0.432995    89A      0.437678  
      90A      0.444360    91A      0.460320    92A      0.470708  
      93A      0.474096    94A      0.484854    95A      0.513463  
      96A      0.521244    97A      0.537824    98A      0.545154  
      99A      0.550932   100A      0.561252   101A      0.571207  
     102A      0.594840   103A      0.607308   104A      0.610492  
     105A      0.620389   106A      0.627525   107A      0.630254  
     108A      0.641591   109A      0.644915   110A      0.658880  
     111A      0.674136   112A      0.681946   113A      0.690990  
     114A      0.708516   115A      0.724539   116A      0.734638  
     117A      0.745461   118A      0.763772   119A      0.769906  
     120A      0.782522   121A      0.794494   122A      0.802071  
     123A      0.811459   124A      0.820909   125A      0.825090  
     126A      0.848415   127A      0.878572   128A      0.895753  
     129A      0.914559   130A      0.937910   131A      0.945894  
     132A      0.964301   133A      0.978703   134A      0.984581  
     135A      0.998965   136A      1.008697   137A      1.023679  
     138A      1.032897   139A      1.062300   140A      1.071470  
     141A      1.085060   142A      1.096419   143A      1.125902  
     144A      1.135061   145A      1.151235   146A      1.174966  
     147A      1.184383   148A      1.199129   149A      1.220795  
     150A      1.224587   151A      1.235619   152A      1.266692  
     153A      1.287087   154A      1.295171   155A      1.306060  
     156A      1.337056   157A      1.369162   158A      1.377368  
     159A      1.381550   160A      1.420787   161A      1.435648  
     162A      1.459042   163A      1.494142   164A      1.506591  
     165A      1.521878   166A      1.551028   167A      1.575812  
     168A      1.597715   169A      1.621867   170A      1.634009  
     171A      1.645037   172A      1.665034   173A      1.686382  
     174A      1.723736   175A      1.727106   176A      1.835464  
     177A      1.838132   178A      1.862239   179A      1.865841  
     180A      1.867403   181A      1.873848   182A      1.885838  
     183A      1.902458   184A      1.914061   185A      1.920288  
     186A      1.934354   187A      1.942780   188A      1.949704  
     189A      1.959927   190A      1.987595   191A      1.993211  
     192A      1.997934   193A      2.014143   194A      2.040055  
     195A      2.069830   196A      2.099050   197A      2.206301  
     198A      2.209903   199A      2.224190   200A      2.244526  
     201A      2.255946   202A      2.278525   203A      2.285311  
     204A      2.310702   205A      2.385862   206A      2.421559  
     207A      2.440704   208A      2.530247   209A      2.611686  
     210A      2.630867   211A      2.661082   212A      2.722042  
     213A      2.743105   214A      2.802702   215A      2.830041  
     216A      2.880505   217A      2.901740   218A      2.926989  
     219A      2.947611   220A      2.984326   221A      3.006333  
     222A      3.011526   223A      3.032340   224A      3.043689  
     225A      3.069353   226A      3.071471   227A      3.145277  
     228A      3.170679   229A      3.182121   230A      3.210532  
     231A      3.218309   232A      3.235014   233A      3.262880  
     234A      3.281641   235A      3.285544   236A      3.295010  
     237A      3.302739   238A      3.304992   239A      3.329855  
     240A      3.336987   241A      3.356886   242A      3.364106  
     243A      3.418127   244A      3.429983   245A      3.463902  
     246A      3.496008   247A      3.524379   248A      3.546355  
     249A      3.566087   250A      3.594729   251A      3.598447  
     252A      3.634270   253A      3.642674   254A      3.662077  
     255A      3.667039   256A      3.692834   257A      3.741287  
     258A      3.745395   259A      3.801362   260A      3.825887  
     261A      3.879939   262A      3.914875   263A      3.933950  
     264A      3.943591   265A      3.947850   266A      4.022857  
     267A      4.036923   268A      4.051019   269A      4.061571  
     270A      4.094179   271A      4.128919   272A      4.141358  
     273A      4.175483   274A      4.186210   275A      4.207459  
     276A      4.209887   277A      4.222964   278A      4.225776  
     279A      4.244112   280A      4.250122   281A      4.275919  
     282A      4.300506   283A      4.308479   284A      4.352094  
     285A      4.357894   286A      4.393375   287A      4.430656  
     288A      4.434847   289A      4.464130   290A      4.477855  
     291A      4.507186   292A      4.535345   293A      4.562365  
     294A      4.580006   295A      4.607975   296A      4.628663  
     297A      4.686787   298A      4.717866   299A      4.823804  
     300A      4.871165   301A      4.917737   302A      4.942121  
     303A      4.945766   304A      4.964517   305A      4.982283  
     306A      4.992788   307A      5.018233   308A      5.028326  
     309A      5.049329   310A      5.076114   311A      5.113620  
     312A      5.148226   313A      5.204540   314A      5.243081  
     315A      5.272206   316A      5.274506   317A      5.333944  
     318A      5.388112   319A      5.394497   320A      5.405674  
     321A      5.460314   322A      5.497559   323A      5.516608  
     324A      5.559035   325A      5.568588   326A      5.579740  
     327A      5.614893   328A      5.637506   329A      5.675452  
     330A      5.744970   331A      5.777545   332A      5.807402  
     333A      5.821130   334A      5.860937   335A      5.878739  
     336A      5.887191   337A      5.941143   338A      5.988493  
     339A      6.013587   340A      6.033333   341A      6.086069  
     342A      6.110896   343A      6.151275   344A      6.170469  
     345A      6.316761   346A      6.442092   347A      6.601221  
     348A      6.735863   349A      6.814251   350A      6.974997  
     351A      7.049802   352A      7.125045   353A      7.161923  
     354A      7.318834   355A     10.041888   356A     10.060651  
     357A     10.084633   358A     10.084704   359A     10.090028  
     360A     10.093990   361A     10.100342   362A     10.107728  
     363A     10.110573   364A     10.215311   365A     12.571387  
     366A     12.574292   367A     12.610142   368A     12.634644  
     369A     12.646874   370A     16.987249   371A     24.413568  
     372A     24.748210   373A     34.009982   374A     34.085329  
     375A     34.518552   376A     84.031397   377A     84.048148  
     378A     84.180054   379A     88.182454   380A    288.960537  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66394756564503

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4979906888328287
    Two-Electron Energy =                 266.3910112388604148
    Total Energy =                       -243.6639475656450600



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:     0.5627      Z:     0.0003

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5627      Z:     0.0003     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4303      Z:     0.0008     Total:     1.4305


*** tstop() called on g1 at Wed Mar 13 13:16:08 2019
Module time:
	user time   =      99.97 seconds =       1.67 minutes
	system time =       0.74 seconds =       0.01 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =    6705.66 seconds =     111.76 minutes
	system time =      69.60 seconds =       1.16 minutes
	total time  =       2353 seconds =      39.22 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:16:08 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639475656450315 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393204846877032 [Eh]
	 Opposite-Spin Energy      =      -0.8068668636255281 [Eh]
	 Correlation Energy        =      -1.0461873483132313 [Eh]
	 Total Energy              =    -244.7101349139582567 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797734948959010 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682402363506336 [Eh]
	 SCS Correlation Energy    =      -1.0480137312465347 [Eh]
	 SCS Total Energy          =    -244.7119612968915590 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:16:12 2019
Module time:
	user time   =      11.09 seconds =       0.18 minutes
	system time =       0.36 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    6716.75 seconds =     111.95 minutes
	system time =      69.96 seconds =       1.17 minutes
	total time  =       2357 seconds =      39.28 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71013491395826)

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


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


*** tstart() called on g1
*** at Wed Mar 13 13:16:12 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.900000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09714  B =      0.00803  C =      0.00776 [cm^-1]
  Rotational constants: A =   2912.08565  B =    240.81801  C =    232.69792 [MHz]
  Nuclear repulsion =  318.726617398927715

  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        136     136       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 2.7711655589E-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:  -288.41740028381804   -2.88417e+02   1.98290e-01 
   @DF-RHF iter   1:  -429.30715429396582   -1.40890e+02   1.94134e-01 
   @DF-RHF iter   2:  -436.61904782793300   -7.31189e+00   1.63211e-01 DIIS
   @DF-RHF iter   3:  -507.53482745546211   -7.09158e+01   8.76034e-02 DIIS
   @DF-RHF iter   4:  -448.04179196502707    5.94930e+01   7.08174e-02 DIIS
   @DF-RHF iter   5:  -501.65447165023681   -5.36127e+01   7.64842e-02 DIIS
   @DF-RHF iter   6:  -517.31226172185291   -1.56578e+01   6.53827e-02 DIIS
   @DF-RHF iter   7:  -520.21014346227935   -2.89788e+00   5.75747e-02 DIIS
   @DF-RHF iter   8:  -522.49599220404241   -2.28585e+00   5.11261e-02 DIIS
   @DF-RHF iter   9:  -531.93052020947960   -9.43453e+00   3.25534e-02 DIIS
   @DF-RHF iter  10:  -538.98917755030141   -7.05866e+00   1.46397e-02 DIIS
   @DF-RHF iter  11:  -539.26950486106750   -2.80327e-01   9.66873e-03 DIIS
   @DF-RHF iter  12:  -540.13501311068660   -8.65508e-01   5.62095e-03 SOSCF, nmicro = 10
   @DF-RHF iter  13:  -540.20167462193024   -6.66615e-02   1.92201e-03 SOSCF, nmicro = 10
   @DF-RHF iter  14:  -540.22635752972474   -2.46829e-02   3.33469e-04 SOSCF, nmicro = 10
   @DF-RHF iter  15:  -540.22709937580225   -7.41846e-04   1.18126e-05 SOSCF, nmicro = 10
   @DF-RHF iter  16:  -540.22710035870693   -9.82905e-07   1.67358e-08 SOSCF, nmicro = 10
   @DF-RHF iter  17:  -540.22710035870909   -2.16005e-12   5.80891e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.672752     2A    -15.671453     3A    -15.661912  
       4A    -11.476472     5A    -11.319350     6A     -7.554178  
       7A     -5.402936     8A     -5.402406     9A     -5.402308  
      10A     -2.096499    11A     -2.096346    12A     -2.096246  
      13A     -2.095704    14A     -2.095699    15A     -1.399684  
      16A     -1.262712    17A     -1.254427    18A     -1.008982  
      19A     -0.914590    20A     -0.856256    21A     -0.819271  
      22A     -0.742834    23A     -0.741191    24A     -0.705509  
      25A     -0.694556    26A     -0.674231    27A     -0.619719  
      28A     -0.601099    29A     -0.503644    30A     -0.464520  
      31A     -0.223865    32A     -0.221225    33A     -0.221039  

    Virtual:                                                              

      34A      0.099042    35A      0.132545    36A      0.139542  
      37A      0.144218    38A      0.167977    39A      0.191341  
      40A      0.227295    41A      0.238480    42A      0.260407  
      43A      0.305569    44A      0.351691    45A      0.437195  
      46A      0.447996    47A      0.490162    48A      0.533603  
      49A      0.612869    50A      0.618951    51A      0.636567  
      52A      0.640265    53A      0.665153    54A      0.683573  
      55A      0.687969    56A      0.717967    57A      0.733820  
      58A      0.755588    59A      0.768302    60A      0.773319  
      61A      0.773830    62A      0.778589    63A      0.810476  
      64A      0.826364    65A      0.845904    66A      0.856398  
      67A      0.867418    68A      0.880485    69A      0.906831  
      70A      0.914627    71A      0.942173    72A      0.978647  
      73A      0.990008    74A      1.006291    75A      1.059501  
      76A      1.067822    77A      1.090813    78A      1.231479  
      79A      1.244836    80A      1.329820    81A      1.348736  
      82A      1.408151    83A      1.416871    84A      1.421485  
      85A      1.501881    86A      1.522560    87A      1.541067  
      88A      1.571881    89A      1.642410    90A      1.746546  
      91A      1.797227    92A      1.862608    93A      1.903685  
      94A      1.977170    95A      2.014742    96A      2.019536  
      97A      2.048474    98A      2.060985    99A      2.076124  
     100A      2.102766   101A      2.124982   102A      2.138529  
     103A      2.198226   104A      2.218845   105A      2.233660  
     106A      2.292418   107A      2.393060   108A      2.458714  
     109A      2.533799   110A      2.551442   111A      2.553360  
     112A      2.627443   113A      2.687340   114A      2.722134  
     115A      2.752381   116A      2.774787   117A      2.807330  
     118A      2.905520   119A      2.930498   120A      3.053931  
     121A      3.097629   122A      3.193918   123A      3.244948  
     124A      3.271054   125A      3.289509   126A      3.307553  
     127A      3.380294   128A      3.458410   129A      3.505396  
     130A      3.545099   131A      3.933022   132A      3.995634  
     133A     19.320755   134A     19.336492   135A     19.416401  
     136A     56.557051  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22710035870909

   => Energetics <=

    Nuclear Repulsion Energy =            318.7266173989277149
    One-Electron Energy =               -1481.9601988068397986
    Two-Electron Energy =                 623.0064810492028755
    Total Energy =                       -540.2271003587090945


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -3.900000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09714  B =      0.00803  C =      0.00776 [cm^-1]
  Rotational constants: A =   2912.08565  B =    240.81801  C =    232.69792 [MHz]
  Nuclear repulsion =  318.726617398927715

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3045641096E-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:  -540.36622084223541   -5.40366e+02   1.00469e-02 
   @DF-RHF iter   1:  -540.51805030962385   -1.51829e-01   3.36704e-04 
   @DF-RHF iter   2:  -540.51978086794429   -1.73056e-03   6.72700e-05 DIIS
   @DF-RHF iter   3:  -540.51993065349893   -1.49786e-04   2.74419e-05 DIIS
   @DF-RHF iter   4:  -540.51995115197576   -2.04985e-05   7.99807e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51995453017503   -3.37820e-06   7.30133e-09 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -540.51995453017548   -4.54747e-13   8.13906e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.667776     2A    -15.666128     3A    -15.659802  
       4A    -11.470654     5A    -11.312433     6A     -7.578384  
       7A     -5.426663     8A     -5.426565     9A     -5.426512  
      10A     -2.120605    11A     -2.120572    12A     -2.120517  
      13A     -2.120390    14A     -2.120384    15A     -1.409185  
      16A     -1.273091    17A     -1.265262    18A     -1.015800  
      19A     -0.918072    20A     -0.852849    21A     -0.816391  
      22A     -0.738800    23A     -0.737670    24A     -0.723945  
      25A     -0.695993    26A     -0.670527    27A     -0.618489  
      28A     -0.600477    29A     -0.501109    30A     -0.463216  
      31A     -0.243642    32A     -0.240405    33A     -0.240094  

    Virtual:                                                              

      34A      0.023130    35A      0.050987    36A      0.054476  
      37A      0.077651    38A      0.084378    39A      0.092736  
      40A      0.096857    41A      0.102511    42A      0.108172  
      43A      0.115149    44A      0.140234    45A      0.146872  
      46A      0.152856    47A      0.164449    48A      0.170511  
      49A      0.178293    50A      0.185133    51A      0.198653  
      52A      0.208795    53A      0.216881    54A      0.224285  
      55A      0.228461    56A      0.242413    57A      0.250997  
      58A      0.254774    59A      0.266530    60A      0.272930  
      61A      0.276865    62A      0.283917    63A      0.291470  
      64A      0.297167    65A      0.300962    66A      0.304671  
      67A      0.314080    68A      0.318929    69A      0.321442  
      70A      0.329378    71A      0.334839    72A      0.342139  
      73A      0.354500    74A      0.357252    75A      0.365800  
      76A      0.372975    77A      0.388727    78A      0.397150  
      79A      0.401449    80A      0.407332    81A      0.409902  
      82A      0.419059    83A      0.423126    84A      0.428573  
      85A      0.440374    86A      0.448533    87A      0.465359  
      88A      0.466640    89A      0.474126    90A      0.480982  
      91A      0.489532    92A      0.493260    93A      0.505870  
      94A      0.518213    95A      0.523303    96A      0.524577  
      97A      0.534633    98A      0.540946    99A      0.546707  
     100A      0.552084   101A      0.557508   102A      0.566831  
     103A      0.574091   104A      0.585421   105A      0.589910  
     106A      0.606484   107A      0.611799   108A      0.617301  
     109A      0.635301   110A      0.642108   111A      0.647248  
     112A      0.660712   113A      0.675784   114A      0.678958  
     115A      0.696476   116A      0.706026   117A      0.716333  
     118A      0.738881   119A      0.754087   120A      0.766658  
     121A      0.770496   122A      0.796956   123A      0.822980  
     124A      0.836778   125A      0.850299   126A      0.856573  
     127A      0.872516   128A      0.879974   129A      0.894508  
     130A      0.903554   131A      0.915437   132A      0.920437  
     133A      0.925641   134A      0.940683   135A      0.953791  
     136A      0.968286   137A      0.997330   138A      1.020262  
     139A      1.035663   140A      1.062047   141A      1.071983  
     142A      1.082265   143A      1.099896   144A      1.103144  
     145A      1.119716   146A      1.135597   147A      1.148191  
     148A      1.161870   149A      1.177183   150A      1.191276  
     151A      1.214713   152A      1.218891   153A      1.238095  
     154A      1.245289   155A      1.265306   156A      1.271292  
     157A      1.275524   158A      1.280649   159A      1.283122  
     160A      1.294326   161A      1.309831   162A      1.323492  
     163A      1.336319   164A      1.347260   165A      1.352491  
     166A      1.362135   167A      1.369005   168A      1.407420  
     169A      1.415515   170A      1.425465   171A      1.444150  
     172A      1.464525   173A      1.491598   174A      1.501011  
     175A      1.503782   176A      1.536723   177A      1.554346  
     178A      1.576863   179A      1.601450   180A      1.613726  
     181A      1.623836   182A      1.633940   183A      1.652559  
     184A      1.673285   185A      1.696373   186A      1.720290  
     187A      1.751758   188A      1.759538   189A      1.771381  
     190A      1.789676   191A      1.800067   192A      1.832086  
     193A      1.856154   194A      1.881631   195A      1.927989  
     196A      1.933626   197A      1.954887   198A      1.971547  
     199A      1.982799   200A      2.012936   201A      2.048529  
     202A      2.056378   203A      2.063351   204A      2.078679  
     205A      2.109667   206A      2.118201   207A      2.136517  
     208A      2.157940   209A      2.172661   210A      2.220072  
     211A      2.355512   212A      2.376263   213A      2.422478  
     214A      2.509843   215A      2.542169   216A      2.564342  
     217A      2.658044   218A      2.731185   219A      2.749683  
     220A      2.777885   221A      2.850279   222A      2.861720  
     223A      2.923794   224A      2.950781   225A      3.001224  
     226A      3.026104   227A      3.050849   228A      3.068950  
     229A      3.107241   230A      3.132935   231A      3.134850  
     232A      3.155396   233A      3.167586   234A      3.193240  
     235A      3.195245   236A      3.272128   237A      3.293119  
     238A      3.305587   239A      3.332757   240A      3.344174  
     241A      3.358169   242A      3.386443   243A      3.401295  
     244A      3.405826   245A      3.414289   246A      3.426665  
     247A      3.430297   248A      3.451607   249A      3.457850  
     250A      3.480097   251A      3.487211   252A      3.541544  
     253A      3.551643   254A      3.588633   255A      3.619611  
     256A      3.637703   257A      3.637895   258A      3.640694  
     259A      3.646831   260A      3.654270   261A      3.662905  
     262A      3.667164   263A      3.674201   264A      3.688773  
     265A      3.693727   266A      3.718643   267A      3.727347  
     268A      3.763373   269A      3.770739   270A      3.790005  
     271A      3.795835   272A      3.818642   273A      3.867514  
     274A      3.874887   275A      3.926031   276A      3.950120  
     277A      4.006613   278A      4.036304   279A      4.058502  
     280A      4.070437   281A      4.072796   282A      4.147080  
     283A      4.158497   284A      4.176830   285A      4.188366  
     286A      4.217502   287A      4.252260   288A      4.268749  
     289A      4.306905   290A      4.325810   291A      4.331149  
     292A      4.343453   293A      4.348330   294A      4.366377  
     295A      4.368638   296A      4.393228   297A      4.419908  
     298A      4.427806   299A      4.475200   300A      4.480852  
     301A      4.518550   302A      4.552379   303A      4.557810  
     304A      4.589867   305A      4.604195   306A      4.628863  
     307A      4.657878   308A      4.686208   309A      4.703083  
     310A      4.732481   311A      4.755215   312A      4.813823  
     313A      4.840529   314A      4.946730   315A      4.948717  
     316A      4.997625   317A      5.041657   318A      5.062963  
     319A      5.068675   320A      5.087508   321A      5.104839  
     322A      5.116984   323A      5.143483   324A      5.151653  
     325A      5.178598   326A      5.199300   327A      5.236781  
     328A      5.274302   329A      5.332721   330A      5.366244  
     331A      5.396585   332A      5.400969   333A      5.456581  
     334A      5.513849   335A      5.519713   336A      5.531325  
     337A      5.586918   338A      5.622059   339A      5.643679  
     340A      5.684255   341A      5.691804   342A      5.708909  
     343A      5.743144   344A      5.763972   345A      5.801348  
     346A      5.866650   347A      5.902330   348A      5.929579  
     349A      5.945574   350A      5.986527   351A      6.005267  
     352A      6.012072   353A      6.062999   354A      6.114559  
     355A      6.137090   356A      6.156886   357A      6.210691  
     358A      6.236726   359A      6.277974   360A      6.291110  
     361A      6.440158   362A      6.568434   363A      6.725012  
     364A      6.858524   365A      6.936092   366A      7.097380  
     367A      7.171292   368A      7.248666   369A      7.282900  
     370A      7.442105   371A     24.538745   372A     24.875470  
     373A     34.131471   374A     34.210219   375A     34.642699  
     376A     35.397013   377A     35.411474   378A     35.526077  
     379A     43.706866   380A    118.856944  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51995453017548

   => Energetics <=

    Nuclear Repulsion Energy =            318.7266173989277149
    One-Electron Energy =               -1481.9683412250856236
    Two-Electron Energy =                 622.7217692959823125
    Total Energy =                       -540.5199545301754824



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:    33.1044      Y:   -29.4682      Z:  -184.2483

  Electronic Dipole Moment: [e a0]
     X:   -34.2514      Y:    31.0636      Z:   190.6283

  Dipole Moment: [e a0]
     X:    -1.1470      Y:     1.5954      Z:     6.3800     Total:     6.6758

  Dipole Moment: [D]
     X:    -2.9154      Y:     4.0552      Z:    16.2164     Total:    16.9681


*** tstop() called on g1 at Wed Mar 13 13:16:48 2019
Module time:
	user time   =     114.58 seconds =       1.91 minutes
	system time =       1.09 seconds =       0.02 minutes
	total time  =         36 seconds =       0.60 minutes
Total time:
	user time   =    6831.34 seconds =     113.86 minutes
	system time =      71.05 seconds =       1.18 minutes
	total time  =       2393 seconds =      39.88 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:16:48 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.5199545301754824 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4543960940165251 [Eh]
	 Opposite-Spin Energy      =      -1.1919619930082157 [Eh]
	 Correlation Energy        =      -1.6463580870247407 [Eh]
	 Total Energy              =    -542.1663126172002194 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1514653646721750 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4303543916098589 [Eh]
	 SCS Correlation Energy    =      -1.5818197562820340 [Eh]
	 SCS Total Energy          =    -542.1017742864574984 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:16:53 2019
Module time:
	user time   =      13.57 seconds =       0.23 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    6844.91 seconds =     114.08 minutes
	system time =      71.49 seconds =       1.19 minutes
	total time  =       2398 seconds =      39.97 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.16631261720022)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047681273928        0.000000000000        0.000000000000
        2     -542.166312617200      -74.442294900798      -74.442294900798

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 3.9   -74.442295
Molecule: Setting geometry variable R to 4.000000


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

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


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


*** tstart() called on g1
*** at Wed Mar 13 13:16:53 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09700  B =      0.00767  C =      0.00742 [cm^-1]
  Rotational constants: A =   2908.08504  B =    229.85492  C =    222.43786 [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        136     136       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 2.7735719570E-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:   -30.97061584210322   -3.09706e+01   1.92667e-01 
   @DF-RHF iter   1:  -168.38647442786529   -1.37416e+02   2.12262e-01 
   @DF-RHF iter   2:  -290.14299675355869   -1.21757e+02   1.21624e-01 DIIS
   @DF-RHF iter   3:  -295.16913597978390   -5.02614e+00   2.57208e-02 DIIS
   @DF-RHF iter   4:  -296.67106860419273   -1.50193e+00   6.37878e-03 DIIS
   @DF-RHF iter   5:  -296.72341658340821   -5.23480e-02   1.18476e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72685112438546   -3.43454e-03   2.42590e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72685702601365   -5.90163e-06   7.42038e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72685702606907   -5.54223e-11   2.90858e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.438015     2A     -5.286561     3A     -5.286311  
       4A     -5.286276     5A     -1.980089     6A     -1.980013  
       7A     -1.979980     8A     -1.979714     9A     -1.979713  
      10A     -0.584475    11A     -0.105908    12A     -0.105813  
      13A     -0.105019  

    Virtual:                                                              

      14A      0.199956    15A      0.240083    16A      0.264850  
      17A      0.322706    18A      0.332735    19A      0.367688  
      20A      0.386905    21A      0.430823    22A      0.441330  
      23A      0.506277    24A      0.509135    25A      0.584781  
      26A      0.603674    27A      0.640553    28A      0.647642  
      29A      0.681546    30A      0.704932    31A      0.723616  
      32A      0.748080    33A      0.792204    34A      0.808961  
      35A      0.826128    36A      0.836852    37A      0.863564  
      38A      0.870240    39A      0.885168    40A      0.888325  
      41A      0.891196    42A      0.893775    43A      0.912529  
      44A      0.953424    45A      0.996254    46A      1.019852  
      47A      1.027565    48A      1.099241    49A      1.193167  
      50A      1.216961    51A      1.344637    52A      1.402370  
      53A      1.664380    54A      1.698021    55A      1.768460  
      56A      1.780746    57A      1.844331    58A      1.861111  
      59A      1.890016    60A      1.978167    61A      2.056209  
      62A      2.072565    63A      2.141848    64A      2.149847  
      65A      2.165175    66A      2.202447    67A      2.275441  
      68A      2.289458    69A      2.307399    70A      2.321830  
      71A      2.329292    72A      2.370978    73A      2.382951  
      74A      2.439787    75A      2.446307    76A      2.455368  
      77A      2.499896    78A      2.545383    79A      2.582559  
      80A      2.691071    81A      2.741630    82A      2.759815  
      83A      2.811617    84A      2.820990    85A      2.948288  
      86A      2.960966    87A      2.964933    88A      3.037586  
      89A      3.069821    90A      3.150592    91A      3.233586  
      92A      3.248008    93A      3.264165    94A      3.325406  
      95A      3.358538    96A      3.468029    97A      3.543987  
      98A      3.571195    99A      3.613227   100A      3.695136  
     101A      3.998708   102A      4.017844   103A      4.038312  
     104A      4.105277   105A      4.154036   106A      4.178456  
     107A      4.206491   108A      4.333927   109A      4.353017  
     110A      4.364583   111A      4.454447   112A      4.465926  
     113A      4.486750   114A      4.545988   115A      4.713591  
     116A      4.857932   117A      4.972437   118A      5.094152  
     119A      5.134256   120A      5.295248   121A      5.323457  
     122A      5.510403   123A      5.932295   124A      6.279043  
     125A      6.294635   126A      6.396900   127A      6.434831  
     128A     19.433593   129A     19.448293   130A     19.518189  
     131A     19.548667   132A     19.793213   133A     26.782138  
     134A     26.919005   135A     27.006777   136A     56.667145  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72685702606907

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2579367366441829
    Two-Electron Energy =                 228.5310797105751135
    Total Energy =                       -296.7268570260690694


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09700  B =      0.00767  C =      0.00742 [cm^-1]
  Rotational constants: A =   2908.08504  B =    229.85492  C =    222.43786 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3100189691E-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:  -296.73130648610044   -2.96731e+02   8.91516e-04 
   @DF-RHF iter   1:  -296.74247056623346   -1.11641e-02   1.16906e-04 
   @DF-RHF iter   2:  -296.74345007669314   -9.79510e-04   3.59510e-05 DIIS
   @DF-RHF iter   3:  -296.74358194146623   -1.31865e-04   8.46005e-06 DIIS
   @DF-RHF iter   4:  -296.74358574103366   -3.79957e-06   3.08174e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74358634762098   -6.06587e-07   2.21207e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74358634762086    1.13687e-13   2.11007e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464616     2A     -5.312802     3A     -5.312801  
       4A     -5.312800     5A     -2.006702     6A     -2.006701  
       7A     -2.006700     8A     -2.006696     9A     -2.006696  
      10A     -0.607691    11A     -0.126087    12A     -0.126078  
      13A     -0.126045  

    Virtual:                                                              

      14A      0.136554    15A      0.163251    16A      0.174268  
      17A      0.179783    18A      0.188520    19A      0.195573  
      20A      0.203585    21A      0.221964    22A      0.227096  
      23A      0.258667    24A      0.265439    25A      0.280498  
      26A      0.288782    27A      0.295055    28A      0.300100  
      29A      0.317613    30A      0.325746    31A      0.330276  
      32A      0.340065    33A      0.351371    34A      0.363108  
      35A      0.363735    36A      0.370266    37A      0.379735  
      38A      0.384707    39A      0.390582    40A      0.399050  
      41A      0.406949    42A      0.416621    43A      0.422587  
      44A      0.428233    45A      0.431153    46A      0.438872  
      47A      0.446453    48A      0.458213    49A      0.464456  
      50A      0.474326    51A      0.478766    52A      0.487421  
      53A      0.494257    54A      0.505828    55A      0.517494  
      56A      0.531451    57A      0.535010    58A      0.549896  
      59A      0.560103    60A      0.565984    61A      0.571166  
      62A      0.579402    63A      0.587654    64A      0.592723  
      65A      0.595618    66A      0.601468    67A      0.612857  
      68A      0.617020    69A      0.622578    70A      0.636687  
      71A      0.652632    72A      0.667722    73A      0.684248  
      74A      0.691910    75A      0.700588    76A      0.712186  
      77A      0.716421    78A      0.718986    79A      0.728477  
      80A      0.734716    81A      0.739986    82A      0.748013  
      83A      0.761150    84A      0.772643    85A      0.778791  
      86A      0.784979    87A      0.796350    88A      0.803483  
      89A      0.805387    90A      0.820917    91A      0.823316  
      92A      0.837446    93A      0.842723    94A      0.855320  
      95A      0.882062    96A      0.886186    97A      0.893285  
      98A      0.901730    99A      0.919797   100A      0.923025  
     101A      0.947364   102A      0.951614   103A      0.963853  
     104A      0.984197   105A      0.989254   106A      1.020693  
     107A      1.035989   108A      1.047573   109A      1.068281  
     110A      1.097085   111A      1.105466   112A      1.112730  
     113A      1.157623   114A      1.187598   115A      1.216897  
     116A      1.264472   117A      1.331347   118A      1.360869  
     119A      1.367429   120A      1.384765   121A      1.388017  
     122A      1.388569   123A      1.397254   124A      1.405036  
     125A      1.415563   126A      1.418847   127A      1.431331  
     128A      1.437586   129A      1.445271   130A      1.466632  
     131A      1.482800   132A      1.496589   133A      1.502288  
     134A      1.508216   135A      1.517482   136A      1.526766  
     137A      1.542702   138A      1.545135   139A      1.552928  
     140A      1.579392   141A      1.598487   142A      1.605333  
     143A      1.621836   144A      1.632422   145A      1.647027  
     146A      1.664240   147A      1.668608   148A      1.678480  
     149A      1.696496   150A      1.709295   151A      1.715118  
     152A      1.719756   153A      1.734972   154A      1.742442  
     155A      1.750366   156A      1.753228   157A      1.759470  
     158A      1.779886   159A      1.794338   160A      1.803541  
     161A      1.836642   162A      1.860305   163A      1.871445  
     164A      1.887136   165A      1.900889   166A      1.916235  
     167A      1.923208   168A      1.931806   169A      1.959523  
     170A      1.964716   171A      2.007659   172A      2.041921  
     173A      2.044539   174A      2.067346   175A      2.070129  
     176A      2.086144   177A      2.108665   178A      2.142999  
     179A      2.145029   180A      2.181403   181A      2.205507  
     182A      2.207375   183A      2.244406   184A      2.255861  
     185A      2.284718   186A      2.306624   187A      2.400717  
     188A      2.421850   189A      2.491762   190A      2.501164  
     191A      2.518045   192A      2.528931   193A      2.583332  
     194A      2.611157   195A      2.626687   196A      2.708234  
     197A      2.739209   198A      2.803394   199A      2.815848  
     200A      2.911702   201A      2.969936   202A      3.013403  
     203A      3.162717   204A      3.202640   205A      3.228206  
     206A      3.339709   207A      3.355945   208A      3.558762  
     209A      3.620767   210A      3.749439   211A      3.750493  
     212A      3.752651   213A      3.757201   214A      3.762687  
     215A      3.766737   216A      3.771889   217A      3.778692  
     218A      3.793636   219A      3.840439   220A      3.882300  
     221A      3.932590   222A      3.951077   223A      3.959695  
     224A      3.980157   225A      3.992837   226A      4.024133  
     227A      4.046769   228A      4.060701   229A      4.112372  
     230A      4.144638   231A      4.158610   232A      4.172278  
     233A      4.179457   234A      4.230620   235A      4.252495  
     236A      4.315461   237A      4.328023   238A      4.347361  
     239A      4.354405   240A      4.376710   241A      4.422394  
     242A      4.438675   243A      4.481162   244A      4.485333  
     245A      4.506947   246A      4.528196   247A      4.563659  
     248A      4.597159   249A      4.601615   250A      4.656528  
     251A      4.680757   252A      4.707425   253A      4.710720  
     254A      4.720223   255A      4.733773   256A      4.746017  
     257A      4.768713   258A      4.780972   259A      4.793712  
     260A      4.813709   261A      4.821578   262A      4.843601  
     263A      4.859309   264A      4.892351   265A      4.898386  
     266A      4.901237   267A      4.907017   268A      4.934140  
     269A      4.946746   270A      4.952348   271A      4.960165  
     272A      4.972590   273A      4.978327   274A      4.989861  
     275A      4.994210   276A      5.006861   277A      5.027144  
     278A      5.038294   279A      5.066361   280A      5.070761  
     281A      5.080338   282A      5.115864   283A      5.127596  
     284A      5.147395   285A      5.158710   286A      5.208392  
     287A      5.212900   288A      5.250810   289A      5.292867  
     290A      5.298158   291A      5.341990   292A      5.376031  
     293A      5.404856   294A      5.419029   295A      5.494704  
     296A      5.515503   297A      5.545518   298A      5.570237  
     299A      5.596326   300A      5.610591   301A      5.668204  
     302A      5.744228   303A      5.842843   304A      5.896255  
     305A      5.917891   306A      5.967424   307A      5.991452  
     308A      6.048372   309A      6.110047   310A      6.159181  
     311A      6.267330   312A      6.275425   313A      6.298103  
     314A      6.384902   315A      6.420073   316A      6.430676  
     317A      6.505230   318A      6.530063   319A      6.544563  
     320A      6.581950   321A      6.608389   322A      6.655549  
     323A      6.694474   324A      6.817319   325A      6.818215  
     326A      6.857187   327A      6.865007   328A      7.000786  
     329A      7.042605   330A      7.143049   331A      7.186765  
     332A      7.200233   333A      7.296078   334A      7.360125  
     335A      7.366545   336A      7.417676   337A      7.454287  
     338A      7.474453   339A      7.521058   340A      7.522947  
     341A      7.609979   342A      7.623670   343A      7.652840  
     344A      7.731249   345A      7.837668   346A      7.897100  
     347A      7.979805   348A      7.996710   349A      8.027817  
     350A      8.111999   351A      8.163325   352A      8.230732  
     353A      8.399655   354A      8.430046   355A      8.734381  
     356A      8.781880   357A      8.876156   358A      8.918190  
     359A      8.990487   360A      9.484969   361A      9.519530  
     362A      9.571879   363A      9.652120   364A      9.859856  
     365A      9.901032   366A     11.561955   367A     11.734434  
     368A     15.001754   369A     15.050233   370A     15.405168  
     371A     35.508882   372A     35.521082   373A     35.624568  
     374A     43.811111   375A     67.437025   376A     67.645058  
     377A     94.743791   378A     94.837747   379A     95.286281  
     380A    118.968256  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74358634762086

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6423399814115101
    Two-Electron Energy =                 227.8987536337905908
    Total Energy =                       -296.7435863476209192



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:    33.1044      Y:   -29.4682      Z:  -188.9726

  Electronic Dipole Moment: [e a0]
     X:   -34.4286      Y:    30.6472      Z:   196.5333

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     7.5607     Total:     7.7658

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9967      Z:    19.2174     Total:    19.7388


*** tstop() called on g1 at Wed Mar 13 13:18:06 2019
Module time:
	user time   =      90.18 seconds =       1.50 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =         73 seconds =       1.22 minutes
Total time:
	user time   =    6935.48 seconds =     115.59 minutes
	system time =      72.03 seconds =       1.20 minutes
	total time  =       2471 seconds =      41.18 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:18:06 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435863476208624 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2121233392716017 [Eh]
	 Opposite-Spin Energy      =      -0.3815495241505495 [Eh]
	 Correlation Energy        =      -0.5936728634221513 [Eh]
	 Total Energy              =    -297.3372592110430332 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0707077797572006 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4578594289806595 [Eh]
	 SCS Correlation Energy    =      -0.5285672087378600 [Eh]
	 SCS Total Energy          =    -297.2721535563587167 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:18:12 2019
Module time:
	user time   =       9.62 seconds =       0.16 minutes
	system time =       0.27 seconds =       0.00 minutes
	total time  =          6 seconds =       0.10 minutes
Total time:
	user time   =    6945.11 seconds =     115.75 minutes
	system time =      72.30 seconds =       1.21 minutes
	total time  =       2477 seconds =      41.28 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33725921104303)

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


*** tstart() called on g1
*** at Wed Mar 13 13:18:12 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -4.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09700  B =      0.00767  C =      0.00742 [cm^-1]
  Rotational constants: A =   2908.08504  B =    229.85492  C =    222.43786 [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        136     136       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 2.7735719570E-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:  -241.09127007220553   -2.41091e+02   6.44821e-02 
   @DF-RHF iter   1:  -243.22977321765441   -2.13850e+00   8.12829e-03 
   @DF-RHF iter   2:  -243.36123421073518   -1.31461e-01   3.33595e-03 DIIS
   @DF-RHF iter   3:  -243.38515485320806   -2.39206e-02   7.94936e-04 DIIS
   @DF-RHF iter   4:  -243.38742503653535   -2.27018e-03   1.99240e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38760129508887   -1.76259e-04   6.45817e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38760129692236   -1.83348e-09   3.51653e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.794003     2A    -15.792518     3A    -15.792107  
       4A    -11.601291     5A    -11.447555     6A     -1.525655  
       7A     -1.390035     8A     -1.375870     9A     -1.136199  
      10A     -1.038013    11A     -0.980117    12A     -0.940782  
      13A     -0.865346    14A     -0.861720    15A     -0.828065  
      16A     -0.801448    17A     -0.746880    18A     -0.727947  
      19A     -0.623969    20A     -0.594540  

    Virtual:                                                              

      21A     -0.017775    22A      0.005497    23A      0.019307  
      24A      0.024347    25A      0.048024    26A      0.056332  
      27A      0.082978    28A      0.112414    29A      0.114093  
      30A      0.119688    31A      0.143290    32A      0.154488  
      33A      0.173275    34A      0.200099    35A      0.244109  
      36A      0.315105    37A      0.324881    38A      0.370398  
      39A      0.487143    40A      0.499288    41A      0.519712  
      42A      0.539909    43A      0.550286    44A      0.564967  
      45A      0.574712    46A      0.699432    47A      0.702044  
      48A      0.723911    49A      0.725492    50A      0.743244  
      51A      0.776008    52A      0.787459    53A      0.817205  
      54A      0.835393    55A      0.860015    56A      0.882404  
      57A      0.899319    58A      0.917399    59A      0.928776  
      60A      0.940926    61A      0.968509    62A      0.969761  
      63A      0.971820    64A      0.982463    65A      0.995339  
      66A      1.074569    67A      1.084395    68A      1.101894  
      69A      1.109553    70A      1.131101    71A      1.210356  
      72A      1.219965    73A      1.288860    74A      1.296627  
      75A      1.300656    76A      1.378148    77A      1.397835  
      78A      1.411053    79A      1.445689    80A      1.516409  
      81A      1.618970    82A      1.667177    83A      1.743801  
      84A      1.785411    85A      1.853531    86A      1.887030  
      87A      1.893161    88A      1.927820    89A      1.940214  
      90A      1.952769    91A      1.977126    92A      2.001942  
      93A      2.015449    94A      2.069228    95A      2.094159  
      96A      2.108485    97A      2.166679    98A      2.270393  
      99A      2.331963   100A      2.415272   101A      2.424124  
     102A      2.431015   103A      2.501740   104A      2.561750  
     105A      2.596934   106A      2.629521   107A      2.652697  
     108A      2.686300   109A      2.778183   110A      2.802978  
     111A      2.927840   112A      2.972700   113A      3.067742  
     114A      3.115906   115A      3.141767   116A      3.164771  
     117A      3.184832   118A      3.257419   119A      3.338158  
     120A      3.386007   121A      3.419317   122A      3.808661  
     123A      3.873127   124A      7.723796   125A      7.729721  
     126A      7.759447   127A      9.159086   128A     10.151725  
     129A     10.151852   130A     10.152440   131A     10.156669  
     132A     10.159093   133A     53.950167   134A     53.974900  
     135A     54.100025   136A    128.367721  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38760129692236

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9331482708889780
    Two-Electron Energy =                 266.1025150896392688
    Total Energy =                       -243.3876012969223552


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -4.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09700  B =      0.00767  C =      0.00742 [cm^-1]
  Rotational constants: A =   2908.08504  B =    229.85492  C =    222.43786 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3100189691E-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:  -243.52218977258781   -2.43522e+02   1.00095e-02 
   @DF-RHF iter   1:  -243.66294310513646   -1.40753e-01   3.16504e-04 
   @DF-RHF iter   2:  -243.66387146156563   -9.28356e-04   5.61694e-05 DIIS
   @DF-RHF iter   3:  -243.66393468928027   -6.32277e-05   2.08284e-05 DIIS
   @DF-RHF iter   4:  -243.66394420659500   -9.51731e-06   5.27666e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66394521415054   -1.00756e-06   1.16021e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66394521415046    8.52651e-14   5.65996e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789531     2A    -15.789450     3A    -15.787263  
       4A    -11.595770     5A    -11.440132     6A     -1.535235  
       7A     -1.400493     8A     -1.387175     9A     -1.142992  
      10A     -1.042022    11A     -0.976991    12A     -0.938374  
      13A     -0.861726    14A     -0.859003    15A     -0.826258  
      16A     -0.797614    17A     -0.745566    18A     -0.727199  
      19A     -0.622302    20A     -0.592881  

    Virtual:                                                              

      21A     -0.082351    22A     -0.059749    23A     -0.054595  
      24A     -0.042837    25A     -0.028511    26A     -0.023508  
      27A     -0.022243    28A     -0.015450    29A     -0.009120  
      30A     -0.002123    31A     -0.001511    32A      0.036345  
      33A      0.045512    34A      0.046784    35A      0.052967  
      36A      0.058911    37A      0.067257    38A      0.072063  
      39A      0.080091    40A      0.087039    41A      0.094421  
      42A      0.103907    43A      0.109429    44A      0.120997  
      45A      0.127731    46A      0.131028    47A      0.131759  
      48A      0.139845    49A      0.149246    50A      0.158626  
      51A      0.163222    52A      0.172469    53A      0.177709  
      54A      0.178413    55A      0.187717    56A      0.194599  
      57A      0.197914    58A      0.201398    59A      0.207974  
      60A      0.217005    61A      0.228823    62A      0.231977  
      63A      0.239119    64A      0.254900    65A      0.261299  
      66A      0.270311    67A      0.276444    68A      0.278850  
      69A      0.283348    70A      0.295293    71A      0.303870  
      72A      0.309300    73A      0.313442    74A      0.319812  
      75A      0.325806    76A      0.332645    77A      0.338613  
      78A      0.346188    79A      0.352784    80A      0.372446  
      81A      0.376124    82A      0.390995    83A      0.405168  
      84A      0.407551    85A      0.409422    86A      0.418727  
      87A      0.424752    88A      0.432393    89A      0.436279  
      90A      0.443536    91A      0.459433    92A      0.470184  
      93A      0.473703    94A      0.484341    95A      0.513363  
      96A      0.520924    97A      0.536754    98A      0.545683  
      99A      0.551403   100A      0.561934   101A      0.572022  
     102A      0.594415   103A      0.604756   104A      0.609181  
     105A      0.619798   106A      0.626403   107A      0.626701  
     108A      0.640086   109A      0.643806   110A      0.657122  
     111A      0.673184   112A      0.679107   113A      0.688332  
     114A      0.707777   115A      0.723586   116A      0.734207  
     117A      0.742638   118A      0.762937   119A      0.767683  
     120A      0.780767   121A      0.791968   122A      0.798761  
     123A      0.809243   124A      0.818873   125A      0.825012  
     126A      0.847850   127A      0.877714   128A      0.892446  
     129A      0.914596   130A      0.937535   131A      0.945595  
     132A      0.963650   133A      0.978365   134A      0.982310  
     135A      0.998375   136A      1.006914   137A      1.020869  
     138A      1.032990   139A      1.061267   140A      1.070080  
     141A      1.080659   142A      1.096185   143A      1.125695  
     144A      1.132413   145A      1.150110   146A      1.174723  
     147A      1.181622   148A      1.198515   149A      1.213753  
     150A      1.222312   151A      1.236317   152A      1.262129  
     153A      1.286699   154A      1.294336   155A      1.303826  
     156A      1.336511   157A      1.368811   158A      1.377340  
     159A      1.381181   160A      1.417994   161A      1.435638  
     162A      1.458690   163A      1.493781   164A      1.506446  
     165A      1.521734   166A      1.550788   167A      1.574905  
     168A      1.597751   169A      1.621064   170A      1.633969  
     171A      1.644936   172A      1.665320   173A      1.685407  
     174A      1.723856   175A      1.727360   176A      1.838145  
     177A      1.839110   178A      1.862540   179A      1.865708  
     180A      1.867037   181A      1.873034   182A      1.883595  
     183A      1.898396   184A      1.906194   185A      1.920270  
     186A      1.930626   187A      1.937268   188A      1.944610  
     189A      1.957235   190A      1.974346   191A      1.989404  
     192A      1.994962   193A      2.013808   194A      2.035372  
     195A      2.066816   196A      2.098287   197A      2.206293  
     198A      2.209373   199A      2.224392   200A      2.242052  
     201A      2.249738   202A      2.276606   203A      2.281587  
     204A      2.305089   205A      2.385542   206A      2.420504  
     207A      2.440647   208A      2.530025   209A      2.607827  
     210A      2.626870   211A      2.655884   212A      2.720172  
     213A      2.742825   214A      2.801753   215A      2.829251  
     216A      2.879886   217A      2.901142   218A      2.923118  
     219A      2.944293   220A      2.982950   221A      3.005799  
     222A      3.010858   223A      3.032105   224A      3.043447  
     225A      3.068646   226A      3.070071   227A      3.144879  
     228A      3.169869   229A      3.178930   230A      3.207521  
     231A      3.217078   232A      3.234622   233A      3.262415  
     234A      3.280437   235A      3.285059   236A      3.293942  
     237A      3.302466   238A      3.303997   239A      3.328853  
     240A      3.336244   241A      3.356308   242A      3.363886  
     243A      3.417982   244A      3.428852   245A      3.463697  
     246A      3.495043   247A      3.524111   248A      3.546266  
     249A      3.565858   250A      3.594538   251A      3.597555  
     252A      3.633897   253A      3.641959   254A      3.661658  
     255A      3.666486   256A      3.692510   257A      3.741220  
     258A      3.744635   259A      3.801035   260A      3.825292  
     261A      3.879170   262A      3.913274   263A      3.933611  
     264A      3.943037   265A      3.946136   266A      4.022572  
     267A      4.036431   268A      4.050608   269A      4.058448  
     270A      4.093586   271A      4.128385   272A      4.137571  
     273A      4.171460   274A      4.186030   275A      4.207215  
     276A      4.209053   277A      4.221752   278A      4.223867  
     279A      4.242602   280A      4.248788   281A      4.275140  
     282A      4.300300   283A      4.307764   284A      4.351526  
     285A      4.357146   286A      4.392524   287A      4.430176  
     288A      4.434310   289A      4.463841   290A      4.475372  
     291A      4.506797   292A      4.534276   293A      4.561916  
     294A      4.579335   295A      4.607355   296A      4.628381  
     297A      4.686020   298A      4.717371   299A      4.823658  
     300A      4.870822   301A      4.917674   302A      4.942076  
     303A      4.945723   304A      4.964263   305A      4.982184  
     306A      4.992603   307A      5.018079   308A      5.028015  
     309A      5.048186   310A      5.075783   311A      5.113154  
     312A      5.147335   313A      5.204255   314A      5.243010  
     315A      5.272082   316A      5.274140   317A      5.333895  
     318A      5.387917   319A      5.394211   320A      5.404823  
     321A      5.459796   322A      5.497272   323A      5.516504  
     324A      5.558826   325A      5.568232   326A      5.579146  
     327A      5.614388   328A      5.636880   329A      5.675064  
     330A      5.744860   331A      5.777291   332A      5.806261  
     333A      5.820783   334A      5.860540   335A      5.877478  
     336A      5.886827   337A      5.940916   338A      5.988413  
     339A      6.013541   340A      6.033258   341A      6.085952  
     342A      6.110271   343A      6.150933   344A      6.170336  
     345A      6.316638   346A      6.441986   347A      6.600880  
     348A      6.735557   349A      6.814092   350A      6.974189  
     351A      7.049584   352A      7.124726   353A      7.161442  
     354A      7.318786   355A     10.041098   356A     10.057586  
     357A     10.086200   358A     10.086247   359A     10.090603  
     360A     10.093694   361A     10.099591   362A     10.105687  
     363A     10.109983   364A     10.197867   365A     12.571677  
     366A     12.574091   367A     12.606315   368A     12.629748  
     369A     12.643849   370A     16.979469   371A     24.413347  
     372A     24.746029   373A     34.009446   374A     34.082871  
     375A     34.518334   376A     84.031137   377A     84.045408  
     378A     84.165769   379A     88.172603   380A    288.954077  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66394521415046

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4980017357660245
    Two-Electron Energy =                 266.3910246372882398
    Total Energy =                       -243.6639452141504307



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:     0.5627      Z:     0.0003

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5627      Z:     0.0003     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4304      Z:     0.0008     Total:     1.4306


*** tstop() called on g1 at Wed Mar 13 13:18:46 2019
Module time:
	user time   =      99.96 seconds =       1.67 minutes
	system time =       0.82 seconds =       0.01 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    7045.08 seconds =     117.42 minutes
	system time =      73.12 seconds =       1.22 minutes
	total time  =       2511 seconds =      41.85 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:18:46 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639452141504592 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393159550422260 [Eh]
	 Opposite-Spin Energy      =      -0.8068506972901759 [Eh]
	 Correlation Energy        =      -1.0461666523324018 [Eh]
	 Total Energy              =    -244.7101118664828618 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797719850140753 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682208367482110 [Eh]
	 SCS Correlation Energy    =      -1.0479928217622863 [Eh]
	 SCS Total Energy          =    -244.7119380359127376 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:18:49 2019
Module time:
	user time   =      10.55 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    7055.63 seconds =     117.59 minutes
	system time =      73.46 seconds =       1.22 minutes
	total time  =       2514 seconds =      41.90 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71011186648286)

   ==> 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 13:18:49 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09700  B =      0.00767  C =      0.00742 [cm^-1]
  Rotational constants: A =   2908.08504  B =    229.85492  C =    222.43786 [MHz]
  Nuclear repulsion =  316.075590258594787

  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        136     136       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 2.7735719570E-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:  -288.41720732826434   -2.88417e+02   1.97354e-01 
   @DF-RHF iter   1:  -428.84032444819866   -1.40423e+02   1.94099e-01 
   @DF-RHF iter   2:  -435.96376438747063   -7.12344e+00   1.62690e-01 DIIS
   @DF-RHF iter   3:  -507.21035109828989   -7.12466e+01   8.78614e-02 DIIS
   @DF-RHF iter   4:  -447.05513856489097    6.01552e+01   6.98067e-02 DIIS
   @DF-RHF iter   5:  -432.60028371416985    1.44549e+01   1.06931e-01 DIIS
   @DF-RHF iter   6:  -482.72193743067254   -5.01217e+01   8.65162e-02 DIIS
   @DF-RHF iter   7:  -483.27677868081099   -5.54841e-01   8.56221e-02 DIIS
   @DF-RHF iter   8:  -501.33862053035432   -1.80618e+01   7.67761e-02 DIIS
   @DF-RHF iter   9:  -501.89420569541301   -5.55585e-01   7.58600e-02 DIIS
   @DF-RHF iter  10:  -502.49937770127474   -6.05172e-01   7.48460e-02 DIIS
   @DF-RHF iter  11:  -517.22472962365691   -1.47254e+01   6.58079e-02 DIIS
   @DF-RHF iter  12:  -518.71233521585737   -1.48761e+00   6.23628e-02 DIIS
   @DF-RHF iter  13:  -520.62411677950888   -1.91178e+00   5.67844e-02 DIIS
   @DF-RHF iter  14:  -531.74507065637692   -1.11210e+01   3.30002e-02 DIIS
   @DF-RHF iter  15:  -539.98677705906869   -8.24171e+00   9.21541e-03 DIIS
   @DF-RHF iter  16:  -540.16114943977448   -1.74372e-01   5.17686e-03 SOSCF, nmicro = 10
   @DF-RHF iter  17:  -540.22509120031759   -6.39418e-02   2.07082e-04 SOSCF, nmicro = 10
   @DF-RHF iter  18:  -540.22549110000830   -3.99900e-04   3.54889e-06 SOSCF, nmicro = 10
   @DF-RHF iter  19:  -540.22549116209495   -6.20867e-08   6.74003e-10 SOSCF, nmicro = 10
   @DF-RHF iter  20:  -540.22549116209484    1.13687e-13   5.06864e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.675132     2A    -15.673803     3A    -15.664876  
       4A    -11.479083     5A    -11.322083     6A     -7.551987  
       7A     -5.400765     8A     -5.400198     9A     -5.400104  
      10A     -2.094320    11A     -2.094154    12A     -2.094058  
      13A     -2.093477    14A     -2.093473    15A     -1.402324  
      16A     -1.265438    17A     -1.256819    18A     -1.011666  
      19A     -0.917085    20A     -0.858788    21A     -0.821670  
      22A     -0.745227    23A     -0.743615    24A     -0.704842  
      25A     -0.695555    26A     -0.676947    27A     -0.622337  
      28A     -0.603743    29A     -0.505936    30A     -0.467338  
      31A     -0.221601    32A     -0.218931    33A     -0.218766  

    Virtual:                                                              

      34A      0.097128    35A      0.130092    36A      0.137439  
      37A      0.142051    38A      0.165994    39A      0.189422  
      40A      0.225293    41A      0.236285    42A      0.256970  
      43A      0.303011    44A      0.349089    45A      0.434899  
      46A      0.445659    47A      0.487927    48A      0.534149  
      49A      0.610466    50A      0.616705    51A      0.635563  
      52A      0.640471    53A      0.663116    54A      0.681888  
      55A      0.686320    56A      0.717859    57A      0.734234  
      58A      0.759204    59A      0.770208    60A      0.775751  
      61A      0.776141    62A      0.777690    63A      0.803973  
      64A      0.823773    65A      0.843257    66A      0.848167  
      67A      0.862208    68A      0.877199    69A      0.904371  
      70A      0.910523    71A      0.939735    72A      0.975524  
      73A      0.984498    74A      1.004023    75A      1.056165  
      76A      1.062878    77A      1.084402    78A      1.228569  
      79A      1.241814    80A      1.326202    81A      1.345883  
      82A      1.405833    83A      1.414603    84A      1.418982  
      85A      1.499333    86A      1.519930    87A      1.537074  
      88A      1.567853    89A      1.639453    90A      1.743709  
      91A      1.794223    92A      1.860324    93A      1.901382  
      94A      1.974441    95A      2.011333    96A      2.016466  
      97A      2.045966    98A      2.058512    99A      2.073434  
     100A      2.099898   101A      2.122333   102A      2.135613  
     103A      2.194892   104A      2.216190   105A      2.230532  
     106A      2.289297   107A      2.390467   108A      2.455757  
     109A      2.531393   110A      2.548932   111A      2.550449  
     112A      2.624735   113A      2.684628   114A      2.719143  
     115A      2.749891   116A      2.772340   117A      2.804945  
     118A      2.902794   119A      2.927591   120A      3.051146  
     121A      3.095028   122A      3.191209   123A      3.242068  
     124A      3.267874   125A      3.286873   126A      3.304502  
     127A      3.377774   128A      3.455971   129A      3.503100  
     130A      3.542434   131A      3.930368   132A      3.992983  
     133A     19.320640   134A     19.334721   135A     19.406001  
     136A     56.553143  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22549116209484

   => Energetics <=

    Nuclear Repulsion Energy =            316.0755902585947865
    One-Electron Energy =               -1476.6098800514278082
    Two-Electron Energy =                 620.3087986307382380
    Total Energy =                       -540.2254911620948405


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.000000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09700  B =      0.00767  C =      0.00742 [cm^-1]
  Rotational constants: A =   2908.08504  B =    229.85492  C =    222.43786 [MHz]
  Nuclear repulsion =  316.075590258594843

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3100189691E-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:  -540.36463244716367   -5.40365e+02   1.00464e-02 
   @DF-RHF iter   1:  -540.51670130184516   -1.52069e-01   3.37302e-04 
   @DF-RHF iter   2:  -540.51845385424747   -1.75255e-03   6.76368e-05 DIIS
   @DF-RHF iter   3:  -540.51860564309800   -1.51789e-04   2.75920e-05 DIIS
   @DF-RHF iter   4:  -540.51862629538243   -2.06523e-05   7.96179e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51862964591601   -3.35053e-06   7.43573e-09 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -540.51862964591760   -1.59162e-12   8.44417e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.669953     2A    -15.668268     3A    -15.662455  
       4A    -11.473038     5A    -11.314912     6A     -7.576850  
       7A     -5.425153     8A     -5.425009     9A     -5.424965  
      10A     -2.119091    11A     -2.119041    12A     -2.118995  
      13A     -2.118817    14A     -2.118814    15A     -1.411578  
      16A     -1.275565    17A     -1.267443    18A     -1.018236  
      19A     -0.920358    20A     -0.855154    21A     -0.818581  
      22A     -0.740945    23A     -0.739936    24A     -0.721924  
      25A     -0.698597    26A     -0.672988    27A     -0.620860  
      28A     -0.602878    29A     -0.503218    30A     -0.465749  
      31A     -0.241757    32A     -0.238572    33A     -0.238287  

    Virtual:                                                              

      34A      0.021867    35A      0.049866    36A      0.053323  
      37A      0.076506    38A      0.083273    39A      0.091687  
      40A      0.096567    41A      0.102587    42A      0.109695  
      43A      0.113670    44A      0.138960    45A      0.145540  
      46A      0.151540    47A      0.162983    48A      0.168498  
      49A      0.177151    50A      0.183632    51A      0.197039  
      52A      0.207991    53A      0.214727    54A      0.222577  
      55A      0.226524    56A      0.240585    57A      0.250064  
      58A      0.253409    59A      0.264582    60A      0.270799  
      61A      0.275132    62A      0.282379    63A      0.289799  
      64A      0.295622    65A      0.299543    66A      0.303279  
      67A      0.312098    68A      0.316930    69A      0.320039  
      70A      0.327520    71A      0.333339    72A      0.340520  
      73A      0.352613    74A      0.355617    75A      0.365115  
      76A      0.371160    77A      0.387061    78A      0.395082  
      79A      0.399119    80A      0.404751    81A      0.407565  
      82A      0.417304    83A      0.421543    84A      0.426244  
      85A      0.438774    86A      0.446995    87A      0.463768  
      88A      0.464478    89A      0.473056    90A      0.479626  
      91A      0.488308    92A      0.490744    93A      0.504940  
      94A      0.516461    95A      0.521409    96A      0.522016  
      97A      0.532210    98A      0.538859    99A      0.544665  
     100A      0.550826   101A      0.554976   102A      0.565839  
     103A      0.571587   104A      0.583821   105A      0.588646  
     106A      0.605875   107A      0.608972   108A      0.616382  
     109A      0.633126   110A      0.640162   111A      0.646020  
     112A      0.655442   113A      0.672600   114A      0.675366  
     115A      0.693049   116A      0.701878   117A      0.711593  
     118A      0.736899   119A      0.751668   120A      0.762733  
     121A      0.768062   122A      0.794958   123A      0.820982  
     124A      0.834916   125A      0.846620   126A      0.853037  
     127A      0.870447   128A      0.877018   129A      0.890671  
     130A      0.901102   131A      0.911899   132A      0.915683  
     133A      0.922461   134A      0.938705   135A      0.946247  
     136A      0.967104   137A      0.994806   138A      1.017923  
     139A      1.033654   140A      1.060119   141A      1.068729  
     142A      1.080031   143A      1.097371   144A      1.100196  
     145A      1.117656   146A      1.133875   147A      1.146107  
     148A      1.156987   149A      1.176180   150A      1.189022  
     151A      1.211567   152A      1.215500   153A      1.238434  
     154A      1.243277   155A      1.260417   156A      1.271045  
     157A      1.276365   158A      1.277782   159A      1.282720  
     160A      1.291694   161A      1.307142   162A      1.320456  
     163A      1.332063   164A      1.347590   165A      1.348902  
     166A      1.354029   167A      1.366105   168A      1.399472  
     169A      1.411982   170A      1.421869   171A      1.436542  
     172A      1.460016   173A      1.488526   174A      1.497938  
     175A      1.500855   176A      1.532781   177A      1.551939  
     178A      1.574250   179A      1.600646   180A      1.610420  
     181A      1.621270   182A      1.630297   183A      1.648174  
     184A      1.670680   185A      1.692289   186A      1.718449  
     187A      1.746182   188A      1.756508   189A      1.768010  
     190A      1.786175   191A      1.792480   192A      1.830929  
     193A      1.852530   194A      1.866379   195A      1.927704  
     196A      1.932614   197A      1.952437   198A      1.970242  
     199A      1.977270   200A      2.010267   201A      2.039815  
     202A      2.051236   203A      2.056282   204A      2.075909  
     205A      2.106855   206A      2.115534   207A      2.132469  
     208A      2.151260   209A      2.169794   210A      2.217477  
     211A      2.352608   212A      2.373798   213A      2.420037  
     214A      2.507362   215A      2.539638   216A      2.562024  
     217A      2.655352   218A      2.725202   219A      2.744415  
     220A      2.771708   221A      2.845906   222A      2.859273  
     223A      2.920795   224A      2.948057   225A      2.998690  
     226A      3.023288   227A      3.045219   228A      3.063783  
     229A      3.103840   230A      3.130065   231A      3.131944  
     232A      3.153033   233A      3.165228   234A      3.189694  
     235A      3.192357   236A      3.269385   237A      3.290127  
     238A      3.300644   239A      3.328518   240A      3.340437  
     241A      3.355738   242A      3.383942   243A      3.398117  
     244A      3.403334   245A      3.411458   246A      3.424310  
     247A      3.427369   248A      3.448768   249A      3.455197  
     250A      3.477324   251A      3.485134   252A      3.539177  
     253A      3.549543   254A      3.586098   255A      3.616602  
     256A      3.638635   257A      3.638856   258A      3.639754  
     259A      3.646334   260A      3.651971   261A      3.659951  
     262A      3.664300   263A      3.670749   264A      3.685348  
     265A      3.690057   266A      3.716163   267A      3.723159  
     268A      3.760247   269A      3.767113   270A      3.786947  
     271A      3.792540   272A      3.815766   273A      3.865160  
     274A      3.871119   275A      3.923306   276A      3.947210  
     277A      4.003067   278A      4.032557   279A      4.055815  
     280A      4.067035   281A      4.068913   282A      4.144445  
     283A      4.155897   284A      4.174068   285A      4.182292  
     286A      4.214619   287A      4.249593   288A      4.265159  
     289A      4.304270   290A      4.323662   291A      4.327872  
     292A      4.340956   293A      4.345131   294A      4.362495  
     295A      4.364633   296A      4.390804   297A      4.416841  
     298A      4.425337   299A      4.472782   300A      4.477559  
     301A      4.515603   302A      4.549688   303A      4.554886  
     304A      4.587269   305A      4.599247   306A      4.626282  
     307A      4.654587   308A      4.683503   309A      4.700408  
     310A      4.729522   311A      4.752510   312A      4.810044  
     313A      4.837780   314A      4.939485   315A      4.945073  
     316A      4.994613   317A      5.039325   318A      5.060745  
     319A      5.066282   320A      5.084880   321A      5.102561  
     322A      5.114495   323A      5.141037   324A      5.149041  
     325A      5.174753   326A      5.196647   327A      5.234122  
     328A      5.270913   329A      5.329941   330A      5.363961  
     331A      5.394015   332A      5.398290   333A      5.454288  
     334A      5.511171   335A      5.517089   336A      5.528116  
     337A      5.584013   338A      5.619459   339A      5.641124  
     340A      5.681733   341A      5.689193   342A      5.705768  
     343A      5.740123   344A      5.760997   345A      5.798553  
     346A      5.864380   347A      5.899751   348A      5.926213  
     349A      5.942910   350A      5.983965   351A      6.001656  
     352A      6.009277   353A      6.060577   354A      6.112094  
     355A      6.134779   356A      6.154539   357A      6.208226  
     358A      6.233741   359A      6.275199   360A      6.288839  
     361A      6.437763   362A      6.565895   363A      6.722385  
     364A      6.855970   365A      6.933732   366A      7.094372  
     367A      7.168913   368A      7.246032   369A      7.280256  
     370A      7.439782   371A     24.536139   372A     24.870864  
     373A     34.128786   374A     34.205380   375A     34.640154  
     376A     35.396725   377A     35.409067   378A     35.513539  
     379A     43.698942   380A    118.856044  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51862964591760

   => Energetics <=

    Nuclear Repulsion Energy =            316.0755902585948434
    One-Electron Energy =               -1476.6124620390851305
    Two-Electron Energy =                 620.0182421345728017
    Total Energy =                       -540.5186296459175992



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:    33.1044      Y:   -29.4682      Z:  -188.9726

  Electronic Dipole Moment: [e a0]
     X:   -34.2571      Y:    31.0687      Z:   195.5529

  Dipole Moment: [e a0]
     X:    -1.1528      Y:     1.6005      Z:     6.5803     Total:     6.8696

  Dipole Moment: [D]
     X:    -2.9300      Y:     4.0682      Z:    16.7254     Total:    17.4607


*** tstop() called on g1 at Wed Mar 13 13:19:23 2019
Module time:
	user time   =     108.33 seconds =       1.81 minutes
	system time =       1.03 seconds =       0.02 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    7163.97 seconds =     119.40 minutes
	system time =      74.49 seconds =       1.24 minutes
	total time  =       2548 seconds =      42.47 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:19:23 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.5186296459175992 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4539753438056537 [Eh]
	 Opposite-Spin Energy      =      -1.1913701151283185 [Eh]
	 Correlation Energy        =      -1.6453454589339722 [Eh]
	 Total Energy              =    -542.1639751048516018 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1513251146018846 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4296441381539822 [Eh]
	 SCS Correlation Energy    =      -1.5809692527558667 [Eh]
	 SCS Total Energy          =    -542.0995988986734346 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:19:28 2019
Module time:
	user time   =      13.75 seconds =       0.23 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    7177.72 seconds =     119.63 minutes
	system time =      74.93 seconds =       1.25 minutes
	total time  =       2553 seconds =      42.55 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.16397510485160)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047371077526        0.000000000000        0.000000000000
        2     -542.163975104852      -73.170134885141      -73.170134885141

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 4.0   -73.170135
Molecule: Setting geometry variable R to 4.100000


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

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


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


*** tstart() called on g1
*** at Wed Mar 13 13:19:28 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09688  B =      0.00733  C =      0.00710 [cm^-1]
  Rotational constants: A =   2904.37934  B =    219.60300  C =    212.81615 [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        136     136       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 2.7753567333E-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:   -30.97061548627711   -3.09706e+01   1.91719e-01 
   @DF-RHF iter   1:  -167.70353128701731   -1.36733e+02   2.12114e-01 
   @DF-RHF iter   2:  -290.14870147351809   -1.22445e+02   1.21685e-01 DIIS
   @DF-RHF iter   3:  -295.16555529083757   -5.01685e+00   2.57593e-02 DIIS
   @DF-RHF iter   4:  -296.67130045204874   -1.50575e+00   6.38344e-03 DIIS
   @DF-RHF iter   5:  -296.72327014377584   -5.19697e-02   1.19359e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72670017986798   -3.43004e-03   2.38947e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72670584413720   -5.66427e-06   7.10528e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72670584418694   -4.97380e-11   2.53661e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.437610     2A     -5.286150     3A     -5.285907  
       4A     -5.285875     5A     -1.979676     6A     -1.979602  
       7A     -1.979570     8A     -1.979314     9A     -1.979312  
      10A     -0.584147    11A     -0.105599    12A     -0.105514  
      13A     -0.104775  

    Virtual:                                                              

      14A      0.197566    15A      0.238154    16A      0.262771  
      17A      0.320704    18A      0.330806    19A      0.364857  
      20A      0.384604    21A      0.428640    22A      0.439176  
      23A      0.503744    24A      0.506953    25A      0.582222  
      26A      0.601280    27A      0.638548    28A      0.645632  
      29A      0.679744    30A      0.702370    31A      0.721427  
      32A      0.745733    33A      0.789309    34A      0.806304  
      35A      0.825026    36A      0.835429    37A      0.863333  
      38A      0.871923    39A      0.884723    40A      0.888914  
      41A      0.890679    42A      0.892333    43A      0.908168  
      44A      0.943418    45A      0.990155    46A      1.013461  
      47A      1.024607    48A      1.095786    49A      1.189977  
      50A      1.213645    51A      1.341659    52A      1.398667  
      53A      1.659598    54A      1.695626    55A      1.766062  
      56A      1.778440    57A      1.841094    58A      1.858198  
      59A      1.886819    60A      1.974461    61A      2.053528  
      62A      2.068852    63A      2.139886    64A      2.147641  
      65A      2.162377    66A      2.199295    67A      2.272264  
      68A      2.286971    69A      2.304573    70A      2.318706  
      71A      2.326125    72A      2.368462    73A      2.380632  
      74A      2.437435    75A      2.444160    76A      2.452805  
      77A      2.497232    78A      2.542453    79A      2.577579  
      80A      2.688161    81A      2.738809    82A      2.757038  
      83A      2.806011    84A      2.818147    85A      2.944764  
      86A      2.957832    87A      2.961762    88A      3.034361  
      89A      3.066623    90A      3.147785    91A      3.230811  
      92A      3.243122    93A      3.260781    94A      3.322298  
      95A      3.355724    96A      3.465011    97A      3.541120  
      98A      3.568113    99A      3.610238   100A      3.692051  
     101A      3.995512   102A      4.015335   103A      4.035921  
     104A      4.102225   105A      4.150883   106A      4.176117  
     107A      4.203531   108A      4.330267   109A      4.350326  
     110A      4.362091   111A      4.451567   112A      4.463365  
     113A      4.483392   114A      4.542294   115A      4.710450  
     116A      4.855128   117A      4.969138   118A      5.091286  
     119A      5.131127   120A      5.292307   121A      5.320430  
     122A      5.507564   123A      5.929059   124A      6.276776  
     125A      6.292148   126A      6.394404   127A      6.431853  
     128A     19.432134   129A     19.444944   130A     19.508485  
     131A     19.543785   132A     19.789632   133A     26.778661  
     134A     26.916029   135A     27.004269   136A     56.662208  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72670584418694

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2673064037766153
    Two-Electron Energy =                 228.5406005595897057
    Total Energy =                       -296.7267058441868812


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09688  B =      0.00733  C =      0.00710 [cm^-1]
  Rotational constants: A =   2904.37934  B =    219.60300  C =    212.81615 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3178805048E-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:  -296.73115032479296   -2.96731e+02   8.98065e-04 
   @DF-RHF iter   1:  -296.74246951482957   -1.13192e-02   1.17607e-04 
   @DF-RHF iter   2:  -296.74345452065614   -9.85006e-04   3.59659e-05 DIIS
   @DF-RHF iter   3:  -296.74358610419762   -1.31584e-04   8.12570e-06 DIIS
   @DF-RHF iter   4:  -296.74358971810176   -3.61390e-06   2.95870e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74359027077236   -5.52671e-07   2.01159e-09 SOSCF, nmicro = 8
   @DF-RHF iter   6:  -296.74359027077224    1.13687e-13   1.96124e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464626     2A     -5.312811     3A     -5.312810  
       4A     -5.312810     5A     -2.006711     6A     -2.006710  
       7A     -2.006709     8A     -2.006706     9A     -2.006706  
      10A     -0.607699    11A     -0.126094    12A     -0.126085  
      13A     -0.126053  

    Virtual:                                                              

      14A      0.135310    15A      0.162219    16A      0.173619  
      17A      0.180305    18A      0.188483    19A      0.194982  
      20A      0.202987    21A      0.220591    22A      0.225907  
      23A      0.256862    24A      0.264149    25A      0.278952  
      26A      0.287453    27A      0.293761    28A      0.298562  
      29A      0.316173    30A      0.325018    31A      0.329275  
      32A      0.338174    33A      0.349174    34A      0.360280  
      35A      0.362101    36A      0.368408    37A      0.377177  
      38A      0.383025    39A      0.389049    40A      0.397602  
      41A      0.405293    42A      0.415375    43A      0.421268  
      44A      0.426298    45A      0.430224    46A      0.437398  
      47A      0.444760    48A      0.456171    49A      0.462746  
      50A      0.472029    51A      0.477156    52A      0.485168  
      53A      0.492081    54A      0.503271    55A      0.515593  
      56A      0.528953    57A      0.533560    58A      0.549003  
      59A      0.558564    60A      0.563553    61A      0.568473  
      62A      0.577789    63A      0.585076    64A      0.590942  
      65A      0.593812    66A      0.598645    67A      0.611089  
      68A      0.615104    69A      0.620570    70A      0.633862  
      71A      0.651220    72A      0.665425    73A      0.682553  
      74A      0.689211    75A      0.698360    76A      0.710843  
      77A      0.715493    78A      0.718493    79A      0.727108  
      80A      0.733199    81A      0.736774    82A      0.745538  
      83A      0.758740    84A      0.768299    85A      0.775994  
      86A      0.781889    87A      0.793655    88A      0.799831  
      89A      0.802783    90A      0.816788    91A      0.818197  
      92A      0.834279    93A      0.841627    94A      0.851868  
      95A      0.877609    96A      0.884217    97A      0.890198  
      98A      0.898715    99A      0.915565   100A      0.920224  
     101A      0.942065   102A      0.948366   103A      0.958934  
     104A      0.981411   105A      0.984795   106A      1.018190  
     107A      1.031952   108A      1.045133   109A      1.063730  
     110A      1.094808   111A      1.102797   112A      1.110128  
     113A      1.154985   114A      1.183042   115A      1.214297  
     116A      1.262449   117A      1.329861   118A      1.359938  
     119A      1.366256   120A      1.384059   121A      1.387295  
     122A      1.388004   123A      1.395011   124A      1.405127  
     125A      1.412127   126A      1.417868   127A      1.424966  
     128A      1.432108   129A      1.442547   130A      1.462923  
     131A      1.479691   132A      1.494186   133A      1.500006  
     134A      1.504903   135A      1.514488   136A      1.523730  
     137A      1.540105   138A      1.542485   139A      1.549870  
     140A      1.572575   141A      1.594761   142A      1.602129  
     143A      1.618754   144A      1.627310   145A      1.644585  
     146A      1.660700   147A      1.665932   148A      1.675738  
     149A      1.695094   150A      1.704437   151A      1.712685  
     152A      1.716141   153A      1.732097   154A      1.738740  
     155A      1.745137   156A      1.749501   157A      1.753166  
     158A      1.774726   159A      1.789483   160A      1.797486  
     161A      1.833964   162A      1.857781   163A      1.865837  
     164A      1.882680   165A      1.895788   166A      1.913743  
     167A      1.921890   168A      1.927094   169A      1.955512  
     170A      1.961834   171A      1.995123   172A      2.039501  
     173A      2.041684   174A      2.061824   175A      2.065963  
     176A      2.079716   177A      2.100460   178A      2.134801  
     179A      2.143364   180A      2.178649   181A      2.199228  
     182A      2.202225   183A      2.242010   184A      2.253300  
     185A      2.281292   186A      2.300563   187A      2.398021  
     188A      2.418916   189A      2.489302   190A      2.498431  
     191A      2.511344   192A      2.525927   193A      2.580637  
     194A      2.608421   195A      2.624195   196A      2.705672  
     197A      2.736143   198A      2.800069   199A      2.812097  
     200A      2.907763   201A      2.967357   202A      3.010579  
     203A      3.160153   204A      3.200070   205A      3.225410  
     206A      3.336509   207A      3.353292   208A      3.556395  
     209A      3.617589   210A      3.748713   211A      3.750131  
     212A      3.751214   213A      3.754902   214A      3.760277  
     215A      3.764042   216A      3.769524   217A      3.775406  
     218A      3.787813   219A      3.836603   220A      3.879698  
     221A      3.930027   222A      3.949267   223A      3.956840  
     224A      3.977761   225A      3.990356   226A      4.020767  
     227A      4.043699   228A      4.058387   229A      4.110356  
     230A      4.141797   231A      4.155687   232A      4.169205  
     233A      4.176867   234A      4.227852   235A      4.250544  
     236A      4.312712   237A      4.322519   238A      4.344200  
     239A      4.351523   240A      4.373443   241A      4.419801  
     242A      4.435596   243A      4.478275   244A      4.481743  
     245A      4.504238   246A      4.525568   247A      4.561151  
     248A      4.594304   249A      4.598038   250A      4.653642  
     251A      4.678232   252A      4.704747   253A      4.707336  
     254A      4.716388   255A      4.730873   256A      4.743327  
     257A      4.765328   258A      4.778481   259A      4.791026  
     260A      4.810859   261A      4.819472   262A      4.840275  
     263A      4.856567   264A      4.890123   265A      4.894940  
     266A      4.898249   267A      4.904030   268A      4.930222  
     269A      4.944146   270A      4.950080   271A      4.957190  
     272A      4.969663   273A      4.975167   274A      4.985936  
     275A      4.990098   276A      4.998578   277A      5.025059  
     278A      5.035256   279A      5.063856   280A      5.065137  
     281A      5.077674   282A      5.110260   283A      5.125417  
     284A      5.144545   285A      5.155533   286A      5.205326  
     287A      5.210597   288A      5.246142   289A      5.290417  
     290A      5.295196   291A      5.338968   292A      5.372749  
     293A      5.397515   294A      5.415351   295A      5.492090  
     296A      5.512667   297A      5.543018   298A      5.567426  
     299A      5.593542   300A      5.608495   301A      5.664999  
     302A      5.741651   303A      5.840242   304A      5.893413  
     305A      5.915387   306A      5.964503   307A      5.988917  
     308A      6.045564   309A      6.107935   310A      6.156532  
     311A      6.264834   312A      6.272699   313A      6.295636  
     314A      6.382100   315A      6.416897   316A      6.428077  
     317A      6.502712   318A      6.527632   319A      6.541978  
     320A      6.579096   321A      6.605627   322A      6.653048  
     323A      6.690558   324A      6.814707   325A      6.815533  
     326A      6.854341   327A      6.862370   328A      6.998096  
     329A      7.039871   330A      7.139573   331A      7.183966  
     332A      7.197198   333A      7.292165   334A      7.357915  
     335A      7.362819   336A      7.414305   337A      7.450450  
     338A      7.471988   339A      7.515249   340A      7.519196  
     341A      7.604588   342A      7.620825   343A      7.650375  
     344A      7.728508   345A      7.833238   346A      7.894356  
     347A      7.976853   348A      7.993260   349A      8.024988  
     350A      8.109266   351A      8.160673   352A      8.228302  
     353A      8.396335   354A      8.427615   355A      8.731937  
     356A      8.779709   357A      8.873681   358A      8.915591  
     359A      8.987547   360A      9.482681   361A      9.517248  
     362A      9.569460   363A      9.648712   364A      9.857420  
     365A      9.898177   366A     11.558307   367A     11.731590  
     368A     14.999322   369A     15.046140   370A     15.402559  
     371A     35.507433   372A     35.517780   373A     35.611638  
     374A     43.802128   375A     67.434136   376A     67.640224  
     377A     94.741278   378A     94.832145   379A     95.283526  
     380A    118.965949  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74359027077224

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6421241861753515
    Two-Electron Energy =                 227.8985339154031067
    Total Energy =                       -296.7435902707722448



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:    33.1044      Y:   -29.4682      Z:  -193.6969

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6472      Z:   201.4468

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     7.7498     Total:     7.9501

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9967      Z:    19.6981     Total:    20.2071


*** tstop() called on g1 at Wed Mar 13 13:20:05 2019
Module time:
	user time   =      81.44 seconds =       1.36 minutes
	system time =       0.52 seconds =       0.01 minutes
	total time  =         37 seconds =       0.62 minutes
Total time:
	user time   =    7259.55 seconds =     120.99 minutes
	system time =      75.45 seconds =       1.26 minutes
	total time  =       2590 seconds =      43.17 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:20:05 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435902707722448 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2120557479563773 [Eh]
	 Opposite-Spin Energy      =      -0.3813510678505148 [Eh]
	 Correlation Energy        =      -0.5934068158068921 [Eh]
	 Total Energy              =    -297.3369970865791174 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706852493187924 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4576212814206178 [Eh]
	 SCS Correlation Energy    =      -0.5283065307394101 [Eh]
	 SCS Total Energy          =    -297.2718968015116729 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:20:09 2019
Module time:
	user time   =       9.58 seconds =       0.16 minutes
	system time =       0.27 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7269.13 seconds =     121.15 minutes
	system time =      75.72 seconds =       1.26 minutes
	total time  =       2594 seconds =      43.23 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33699708657912)

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


*** tstart() called on g1
*** at Wed Mar 13 13:20:09 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -4.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09688  B =      0.00733  C =      0.00710 [cm^-1]
  Rotational constants: A =   2904.37934  B =    219.60300  C =    212.81615 [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        136     136       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 2.7753567333E-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:  -241.09127091056558   -2.41091e+02   6.44819e-02 
   @DF-RHF iter   1:  -243.22974961906064   -2.13848e+00   8.12838e-03 
   @DF-RHF iter   2:  -243.36121117106478   -1.31462e-01   3.33567e-03 DIIS
   @DF-RHF iter   3:  -243.38512727611251   -2.39161e-02   7.94916e-04 DIIS
   @DF-RHF iter   4:  -243.38739704976834   -2.26977e-03   1.99277e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38757332759900   -1.76278e-04   6.46136e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38757332943482   -1.83582e-09   3.52380e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.793974     2A    -15.792464     3A    -15.792085  
       4A    -11.601261     5A    -11.447546     6A     -1.525626  
       7A     -1.390007     8A     -1.375847     9A     -1.136182  
      10A     -1.037990    11A     -0.980091    12A     -0.940761  
      13A     -0.865319    14A     -0.861698    15A     -0.828052  
      16A     -0.801425    17A     -0.746868    18A     -0.727940  
      19A     -0.623950    20A     -0.594523  

    Virtual:                                                              

      21A     -0.017416    22A      0.005514    23A      0.019639  
      24A      0.024659    25A      0.048650    26A      0.056524  
      27A      0.083002    28A      0.112506    29A      0.114009  
      30A      0.119780    31A      0.145055    32A      0.155471  
      33A      0.173580    34A      0.198602    35A      0.241542  
      36A      0.314883    37A      0.324821    38A      0.370119  
      39A      0.485162    40A      0.498381    41A      0.519605  
      42A      0.538878    43A      0.548910    44A      0.564918  
      45A      0.574648    46A      0.699144    47A      0.701910  
      48A      0.723932    49A      0.725443    50A      0.743202  
      51A      0.775920    52A      0.787496    53A      0.817250  
      54A      0.835766    55A      0.860089    56A      0.882014  
      57A      0.899004    58A      0.920556    59A      0.930091  
      60A      0.941475    61A      0.970382    62A      0.971401  
      63A      0.972057    64A      0.981718    65A      0.990620  
      66A      1.075498    67A      1.083898    68A      1.098690  
      69A      1.109783    70A      1.128013    71A      1.208211  
      72A      1.219831    73A      1.288803    74A      1.296632  
      75A      1.300588    76A      1.378128    77A      1.397820  
      78A      1.409652    79A      1.444043    80A      1.516055  
      81A      1.618786    82A      1.667003    83A      1.743776  
      84A      1.785342    85A      1.853143    86A      1.886290  
      87A      1.892734    88A      1.927707    89A      1.940129  
      90A      1.952578    91A      1.976852    92A      2.001837  
      93A      2.015037    94A      2.068659    95A      2.093986  
      96A      2.108064    97A      2.166201    98A      2.270287  
      99A      2.331692   100A      2.415117   101A      2.423986  
     102A      2.430938   103A      2.501610   104A      2.561687  
     105A      2.596617   106A      2.629525   107A      2.652710  
     108A      2.686298   109A      2.778193   110A      2.802761  
     111A      2.927740   112A      2.972727   113A      3.067699  
     114A      3.115843   115A      3.141341   116A      3.164722  
     117A      3.184342   118A      3.257411   119A      3.338093  
     120A      3.386013   121A      3.419337   122A      3.808619  
     123A      3.872992   124A      7.724736   125A      7.729972  
     126A      7.756387   127A      9.156766   128A     10.153476  
     129A     10.153545   130A     10.153839   131A     10.156839  
     132A     10.158974   133A     53.948527   134A     53.970220  
     135A     54.080723   136A    128.361096  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38757332943482

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9339892870431186
    Two-Electron Energy =                 266.1033840732809495
    Total Energy =                       -243.3875733294348152


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -4.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09688  B =      0.00733  C =      0.00710 [cm^-1]
  Rotational constants: A =   2904.37934  B =    219.60300  C =    212.81615 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3178805048E-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:  -243.52219512441638   -2.43522e+02   1.00083e-02 
   @DF-RHF iter   1:  -243.66293931169673   -1.40744e-01   3.16480e-04 
   @DF-RHF iter   2:  -243.66386904595063   -9.29734e-04   5.61568e-05 DIIS
   @DF-RHF iter   3:  -243.66393237686952   -6.33309e-05   2.08046e-05 DIIS
   @DF-RHF iter   4:  -243.66394189079361   -9.51392e-06   5.28465e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66394290176962   -1.01098e-06   1.16192e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66394290176927    3.41061e-13   3.89676e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789530     2A    -15.789451     3A    -15.787263  
       4A    -11.595768     5A    -11.440131     6A     -1.535234  
       7A     -1.400492     8A     -1.387174     9A     -1.142992  
      10A     -1.042021    11A     -0.976990    12A     -0.938373  
      13A     -0.861726    14A     -0.859003    15A     -0.826258  
      16A     -0.797613    17A     -0.745565    18A     -0.727198  
      19A     -0.622301    20A     -0.592880  

    Virtual:                                                              

      21A     -0.082386    22A     -0.059387    23A     -0.054407  
      24A     -0.042363    25A     -0.028438    26A     -0.023540  
      27A     -0.022398    28A     -0.015466    29A     -0.009117  
      30A     -0.002312    31A     -0.002053    32A      0.036403  
      33A      0.045102    34A      0.046910    35A      0.052931  
      36A      0.058921    37A      0.066687    38A      0.071583  
      39A      0.080070    40A      0.086542    41A      0.094381  
      42A      0.103759    43A      0.109517    44A      0.120502  
      45A      0.127441    46A      0.130609    47A      0.132090  
      48A      0.139573    49A      0.148634    50A      0.158289  
      51A      0.162887    52A      0.172144    53A      0.176608  
      54A      0.178008    55A      0.186748    56A      0.193992  
      57A      0.197147    58A      0.199643    59A      0.207146  
      60A      0.215380    61A      0.228093    62A      0.231680  
      63A      0.238115    64A      0.253498    65A      0.260738  
      66A      0.268727    67A      0.275222    68A      0.278609  
      69A      0.282467    70A      0.294386    71A      0.302796  
      72A      0.308245    73A      0.312069    74A      0.319489  
      75A      0.325583    76A      0.332342    77A      0.335565  
      78A      0.344698    79A      0.352080    80A      0.372201  
      81A      0.376091    82A      0.390887    83A      0.404680  
      84A      0.406995    85A      0.408665    86A      0.418031  
      87A      0.424283    88A      0.431762    89A      0.434918  
      90A      0.442818    91A      0.458534    92A      0.469760  
      93A      0.473413    94A      0.483710    95A      0.513242  
      96A      0.520609    97A      0.535661    98A      0.545962  
      99A      0.552116   100A      0.562633   101A      0.573115  
     102A      0.594226   103A      0.602443   104A      0.607881  
     105A      0.619238   106A      0.623311   107A      0.625894  
     108A      0.638608   109A      0.643256   110A      0.655941  
     111A      0.671801   112A      0.676177   113A      0.686195  
     114A      0.707204   115A      0.722515   116A      0.733456  
     117A      0.738997   118A      0.762415   119A      0.765881  
     120A      0.779277   121A      0.789741   122A      0.794681  
     123A      0.807641   124A      0.817514   125A      0.824681  
     126A      0.847141   127A      0.876755   128A      0.888678  
     129A      0.914659   130A      0.937022   131A      0.945393  
     132A      0.962948   133A      0.977837   134A      0.980109  
     135A      0.998131   136A      1.005304   137A      1.018947  
     138A      1.033140   139A      1.060458   140A      1.068766  
     141A      1.077206   142A      1.095856   143A      1.125429  
     144A      1.130153   145A      1.148332   146A      1.174322  
     147A      1.179007   148A      1.197342   149A      1.205527  
     150A      1.221701   151A      1.236715   152A      1.258423  
     153A      1.286455   154A      1.293754   155A      1.302314  
     156A      1.336029   157A      1.368477   158A      1.377242  
     159A      1.380748   160A      1.415542   161A      1.435615  
     162A      1.458388   163A      1.493404   164A      1.506289  
     165A      1.521484   166A      1.550564   167A      1.574052  
     168A      1.597821   169A      1.620459   170A      1.633955  
     171A      1.644753   172A      1.665462   173A      1.684545  
     174A      1.723147   175A      1.728592   176A      1.838750  
     177A      1.841458   178A      1.862221   179A      1.866227  
     180A      1.867484   181A      1.872439   182A      1.881538  
     183A      1.893433   184A      1.899861   185A      1.920396  
     186A      1.924831   187A      1.932774   188A      1.940119  
     189A      1.954762   190A      1.962254   191A      1.987671  
     192A      1.992898   193A      2.013038   194A      2.033199  
     195A      2.063592   196A      2.097869   197A      2.206432  
     198A      2.208975   199A      2.222607   200A      2.239714  
     201A      2.242870   202A      2.270220   203A      2.284328  
     204A      2.302067   205A      2.385263   206A      2.419616  
     207A      2.440585   208A      2.529736   209A      2.604061  
     210A      2.623381   211A      2.650404   212A      2.718312  
     213A      2.742509   214A      2.800964   215A      2.828458  
     216A      2.879429   217A      2.900460   218A      2.919186  
     219A      2.941424   220A      2.981635   221A      3.005251  
     222A      3.010176   223A      3.031909   224A      3.043281  
     225A      3.067577   226A      3.069093   227A      3.144512  
     228A      3.169032   229A      3.175723   230A      3.204891  
     231A      3.216267   232A      3.234362   233A      3.262007  
     234A      3.279458   235A      3.284649   236A      3.292794  
     237A      3.302342   238A      3.303212   239A      3.328184  
     240A      3.335548   241A      3.355780   242A      3.363797  
     243A      3.417821   244A      3.428023   245A      3.463520  
     246A      3.494090   247A      3.523868   248A      3.546180  
     249A      3.565648   250A      3.594265   251A      3.596753  
     252A      3.633578   253A      3.641395   254A      3.661310  
     255A      3.665968   256A      3.692221   257A      3.741195  
     258A      3.744043   259A      3.800741   260A      3.824791  
     261A      3.878655   262A      3.911759   263A      3.933286  
     264A      3.942445   265A      3.945043   266A      4.022313  
     267A      4.035897   268A      4.050271   269A      4.055884  
     270A      4.093051   271A      4.127589   272A      4.133727  
     273A      4.167930   274A      4.185759   275A      4.206577  
     276A      4.208592   277A      4.220550   278A      4.223034  
     279A      4.241336   280A      4.247308   281A      4.274460  
     282A      4.299737   283A      4.307232   284A      4.350861  
     285A      4.356584   286A      4.391877   287A      4.429786  
     288A      4.433840   289A      4.463537   290A      4.473061  
     291A      4.506499   292A      4.533410   293A      4.561557  
     294A      4.578836   295A      4.606778   296A      4.628139  
     297A      4.685110   298A      4.716784   299A      4.823510  
     300A      4.870508   301A      4.917630   302A      4.942038  
     303A      4.945710   304A      4.964037   305A      4.982078  
     306A      4.992383   307A      5.017922   308A      5.027770  
     309A      5.047210   310A      5.075449   311A      5.112639  
     312A      5.146557   313A      5.203995   314A      5.242929  
     315A      5.271978   316A      5.273826   317A      5.333852  
     318A      5.387808   319A      5.393975   320A      5.404055  
     321A      5.459288   322A      5.496998   323A      5.516421  
     324A      5.558543   325A      5.567939   326A      5.578585  
     327A      5.613902   328A      5.636269   329A      5.674696  
     330A      5.744760   331A      5.776979   332A      5.805167  
     333A      5.820462   334A      5.859986   335A      5.876163  
     336A      5.886500   337A      5.940706   338A      5.988256  
     339A      6.013487   340A      6.033177   341A      6.085847  
     342A      6.109581   343A      6.150588   344A      6.170214  
     345A      6.316541   346A      6.441877   347A      6.600564  
     348A      6.735253   349A      6.813943   350A      6.973429  
     351A      7.049382   352A      7.124430   353A      7.161000  
     354A      7.318744   355A     10.040813   356A     10.054996  
     357A     10.087791   358A     10.087826   359A     10.091317  
     360A     10.093696   361A     10.099143   362A     10.104274  
     363A     10.109419   364A     10.181876   365A     12.572152  
     366A     12.574119   367A     12.602923   368A     12.624900  
     369A     12.640995   370A     16.972143   371A     24.413159  
     372A     24.744016   373A     34.009020   374A     34.080367  
     375A     34.518075   376A     84.031281   377A     84.043382  
     378A     84.152616   379A     88.163327   380A    288.947993  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66394290176927

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4980209436319001
    Two-Electron Energy =                 266.3910461575352429
    Total Energy =                       -243.6639429017693033



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:     0.0003

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0003     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4304      Z:     0.0008     Total:     1.4306


*** tstop() called on g1 at Wed Mar 13 13:20:39 2019
Module time:
	user time   =      95.04 seconds =       1.58 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    7364.17 seconds =     122.74 minutes
	system time =      76.48 seconds =       1.27 minutes
	total time  =       2624 seconds =      43.73 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:20:39 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639429017692748 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393118150735184 [Eh]
	 Opposite-Spin Energy      =      -0.8068359474628864 [Eh]
	 Correlation Energy        =      -1.0461477625364048 [Eh]
	 Total Energy              =    -244.7100906643056817 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797706050245061 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9682031369554637 [Eh]
	 SCS Correlation Energy    =      -1.0479737419799697 [Eh]
	 SCS Total Energy          =    -244.7119166437492481 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:20:42 2019
Module time:
	user time   =      10.70 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    7374.87 seconds =     122.91 minutes
	system time =      76.83 seconds =       1.28 minutes
	total time  =       2627 seconds =      43.78 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71009066430568)

   ==> 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 13:20:42 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09688  B =      0.00733  C =      0.00710 [cm^-1]
  Rotational constants: A =   2904.37934  B =    219.60300  C =    212.81615 [MHz]
  Nuclear repulsion =  313.526021643614399

  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        136     136       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 2.7753567333E-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:  -288.41693154779171   -2.88417e+02   1.96525e-01 
   @DF-RHF iter   1:  -428.43092636765505   -1.40014e+02   1.94056e-01 
   @DF-RHF iter   2:  -435.32747905628656   -6.89655e+00   1.62216e-01 DIIS
   @DF-RHF iter   3:  -506.89987112862826   -7.15724e+01   8.81135e-02 DIIS
   @DF-RHF iter   4:  -446.13219774970315    6.07677e+01   6.90121e-02 DIIS
   @DF-RHF iter   5:  -401.41695012146818    4.47152e+01   1.15094e-01 DIIS
   @DF-RHF iter   6:  -401.50900945790443   -9.20593e-02   1.14950e-01 DIIS
   @DF-RHF iter   7:  -401.84119089458397   -3.32181e-01   1.14406e-01 DIIS
   @DF-RHF iter   8:  -431.16990069427271   -2.93287e+01   1.07536e-01 DIIS
   @DF-RHF iter   9:  -431.58205552818043   -4.12155e-01   1.07090e-01 DIIS
   @DF-RHF iter  10:  -431.58192940434725    1.26124e-04   1.07090e-01 DIIS
   @DF-RHF iter  11:  -431.93198823855823   -3.50059e-01   1.07084e-01 DIIS
   @DF-RHF iter  12:  -402.04087408340609    2.98911e+01   1.13814e-01 DIIS
   @DF-RHF iter  13:  -501.80356350609873   -9.97627e+01   7.48483e-02 DIIS
   @DF-RHF iter  14:  -503.35869676989495   -1.55513e+00   7.18574e-02 DIIS
   @DF-RHF iter  15:  -520.88876281615671   -1.75301e+01   5.46114e-02 DIIS
   @DF-RHF iter  16:  -523.12236774499138   -2.23360e+00   4.75631e-02 DIIS
   @DF-RHF iter  17:  -532.27977293055392   -9.15741e+00   3.06987e-02 DIIS
   @DF-RHF iter  18:  -539.92769127267866   -7.64792e+00   9.29151e-03 DIIS
   @DF-RHF iter  19:  -539.85939687368409    6.82944e-02   8.76401e-03 SOSCF, nmicro = 15
   @DF-RHF iter  20:  -540.15332213499778   -2.93925e-01   3.69462e-03 SOSCF, nmicro = 10
   @DF-RHF iter  21:  -540.22264126153652   -6.93191e-02   3.07300e-04 SOSCF, nmicro = 10
   @DF-RHF iter  22:  -540.22375618713750   -1.11493e-03   1.72855e-05 SOSCF, nmicro = 10
   @DF-RHF iter  23:  -540.22375749885759   -1.31172e-06   1.32965e-08 SOSCF, nmicro = 10
   @DF-RHF iter  24:  -540.22375749886010   -2.50111e-12   7.61655e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.677480     2A    -15.676119     3A    -15.667773  
       4A    -11.481647     5A    -11.324775     6A     -7.549747  
       7A     -5.398537     8A     -5.397946     9A     -5.397857  
      10A     -2.092086    11A     -2.091910    12A     -2.091819  
      13A     -2.091212    14A     -2.091208    15A     -1.404923  
      16A     -1.268120    17A     -1.259176    18A     -1.014312  
      19A     -0.919544    20A     -0.861281    21A     -0.824034  
      22A     -0.747600    23A     -0.745989    24A     -0.705690  
      25A     -0.695036    26A     -0.679616    27A     -0.624930  
      28A     -0.606353    29A     -0.508202    30A     -0.470127  
      31A     -0.219309    32A     -0.216642    33A     -0.216497  

    Virtual:                                                              

      34A      0.095228    35A      0.127641    36A      0.135364  
      37A      0.139912    38A      0.164029    39A      0.187518  
      40A      0.223305    41A      0.234111    42A      0.253568  
      43A      0.300521    44A      0.346575    45A      0.432595  
      46A      0.443310    47A      0.485729    48A      0.535225  
      49A      0.608065    50A      0.614509    51A      0.634279  
      52A      0.640873    53A      0.661150    54A      0.680077  
      55A      0.684640    56A      0.718031    57A      0.733695  
      58A      0.762171    59A      0.771857    60A      0.777941  
      61A      0.778444    62A      0.778514    63A      0.797473  
      64A      0.821295    65A      0.839928    66A      0.840712  
      67A      0.858148    68A      0.874195    69A      0.901866  
      70A      0.906622    71A      0.937315    72A      0.972004  
      73A      0.979792    74A      1.001740    75A      1.052772  
      76A      1.058993    77A      1.078728    78A      1.225708  
      79A      1.238960    80A      1.322660    81A      1.343100  
      82A      1.403546    83A      1.412361    84A      1.416518  
      85A      1.496827    86A      1.517351    87A      1.533344  
      88A      1.563926    89A      1.636599    90A      1.740950  
      91A      1.791305    92A      1.858073    93A      1.899117  
      94A      1.971709    95A      2.007991    96A      2.013516  
      97A      2.043516    98A      2.056097    99A      2.070802  
     100A      2.097109   101A      2.119727   102A      2.132786  
     103A      2.191680   104A      2.213581   105A      2.227525  
     106A      2.286300   107A      2.387911   108A      2.452877  
     109A      2.529037   110A      2.546432   111A      2.547679  
     112A      2.622053   113A      2.681972   114A      2.716259  
     115A      2.747436   116A      2.769931   117A      2.802595  
     118A      2.900114   119A      2.924741   120A      3.048440  
     121A      3.092471   122A      3.188550   123A      3.239259  
     124A      3.264744   125A      3.284286   126A      3.301568  
     127A      3.375297   128A      3.453578   129A      3.500836  
     130A      3.539812   131A      3.927772   132A      3.990408  
     133A     19.320901   134A     19.333275   135A     19.396266  
     136A     56.550044  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22375749886010

   => Energetics <=

    Nuclear Repulsion Energy =            313.5260216436143992
    One-Electron Energy =               -1471.4645638239567234
    Two-Electron Energy =                 617.7147846814821150
    Total Energy =                       -540.2237574988600954


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.100000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09688  B =      0.00733  C =      0.00710 [cm^-1]
  Rotational constants: A =   2904.37934  B =    219.60300  C =    212.81615 [MHz]
  Nuclear repulsion =  313.526021643614399

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3178805048E-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:  -540.36291866303361   -5.40363e+02   1.00458e-02 
   @DF-RHF iter   1:  -540.51522830464432   -1.52310e-01   3.37914e-04 
   @DF-RHF iter   2:  -540.51700338998410   -1.77509e-03   6.80037e-05 DIIS
   @DF-RHF iter   3:  -540.51715720152083   -1.53812e-04   2.77334e-05 DIIS
   @DF-RHF iter   4:  -540.51717799004552   -2.07885e-05   7.92610e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51718130140591   -3.31136e-06   7.53613e-09 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -540.51718130140898   -3.06954e-12   8.09625e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.672100     2A    -15.670383     3A    -15.665046  
       4A    -11.475381     5A    -11.317345     6A     -7.575285  
       7A     -5.423610     8A     -5.423424     9A     -5.423387  
      10A     -2.117546    11A     -2.117480    12A     -2.117441  
      13A     -2.117217    14A     -2.117215    15A     -1.413935  
      16A     -1.278000    17A     -1.269597    18A     -1.020637  
      19A     -0.922612    20A     -0.857425    21A     -0.820743  
      22A     -0.743076    23A     -0.742158    24A     -0.719976  
      25A     -0.701136    26A     -0.675406    27A     -0.623207  
      28A     -0.605246    29A     -0.505306    30A     -0.468258  
      31A     -0.239850    32A     -0.236756    33A     -0.236497  

    Virtual:                                                              

      34A      0.020598    35A      0.048730    36A      0.052142  
      37A      0.075317    38A      0.082143    39A      0.090564  
      40A      0.096153    41A      0.102683    42A      0.110854  
      43A      0.112782    44A      0.137681    45A      0.144148  
      46A      0.150190    47A      0.161549    48A      0.166433  
      49A      0.175988    50A      0.182159    51A      0.195417  
      52A      0.207170    53A      0.212657    54A      0.220719  
      55A      0.224584    56A      0.238749    57A      0.249244  
      58A      0.252162    59A      0.262606    60A      0.268784  
      61A      0.273425    62A      0.280801    63A      0.288171  
      64A      0.294022    65A      0.298036    66A      0.301838  
      67A      0.309874    68A      0.314758    69A      0.318562  
      70A      0.325599    71A      0.331757    72A      0.338968  
      73A      0.350974    74A      0.354116    75A      0.364404  
      76A      0.369395    77A      0.385320    78A      0.392938  
      79A      0.396816    80A      0.402080    81A      0.405484  
      82A      0.415511    83A      0.420036    84A      0.423941  
      85A      0.437101    86A      0.445387    87A      0.462063  
      88A      0.462333    89A      0.471995    90A      0.478241  
      91A      0.486865    92A      0.488439    93A      0.503944  
      94A      0.514878    95A      0.518606    96A      0.520241  
      97A      0.529820    98A      0.536820    99A      0.542684  
     100A      0.549244   101A      0.552620   102A      0.565173  
     103A      0.569211   104A      0.581812   105A      0.587520  
     106A      0.601983   107A      0.609313   108A      0.616059  
     109A      0.631023   110A      0.637738   111A      0.644946  
     112A      0.651593   113A      0.669400   114A      0.671949  
     115A      0.689791   116A      0.697737   117A      0.706443  
     118A      0.735271   119A      0.749019   120A      0.758695  
     121A      0.765660   122A      0.792989   123A      0.819028  
     124A      0.832563   125A      0.842054   126A      0.850057  
     127A      0.868651   128A      0.874378   129A      0.886910  
     130A      0.898648   131A      0.907872   132A      0.911612  
     133A      0.919164   134A      0.936415   135A      0.939784  
     136A      0.966129   137A      0.992420   138A      1.015160  
     139A      1.031647   140A      1.058140   141A      1.065306  
     142A      1.077910   143A      1.095088   144A      1.097227  
     145A      1.115601   146A      1.131898   147A      1.143285  
     148A      1.152463   149A      1.174952   150A      1.186863  
     151A      1.207411   152A      1.213221   153A      1.238720  
     154A      1.240899   155A      1.256747   156A      1.269810  
     157A      1.276364   158A      1.277810   159A      1.282559  
     160A      1.289887   161A      1.304580   162A      1.317266  
     163A      1.327719   164A      1.341896   165A      1.346980  
     166A      1.349404   167A      1.363081   168A      1.391709  
     169A      1.409094   170A      1.418553   171A      1.429402  
     172A      1.456280   173A      1.485640   174A      1.495004  
     175A      1.498092   176A      1.529398   177A      1.549698  
     178A      1.571778   179A      1.600331   180A      1.607905  
     181A      1.618891   182A      1.627081   183A      1.643510  
     184A      1.668096   185A      1.688631   186A      1.716643  
     187A      1.741072   188A      1.753560   189A      1.765009  
     190A      1.778403   191A      1.788343   192A      1.828185  
     193A      1.848858   194A      1.854828   195A      1.927738  
     196A      1.931908   197A      1.951371   198A      1.968586  
     199A      1.972494   200A      2.006849   201A      2.029426  
     202A      2.046304   203A      2.050727   204A      2.073349  
     205A      2.104116   206A      2.112856   207A      2.128803  
     208A      2.145522   209A      2.167004   210A      2.214945  
     211A      2.349624   212A      2.371079   213A      2.417811  
     214A      2.504913   215A      2.537292   216A      2.559730  
     217A      2.652667   218A      2.719378   219A      2.739556  
     220A      2.765682   221A      2.841487   222A      2.856874  
     223A      2.917976   224A      2.945300   225A      2.996261  
     226A      3.020450   227A      3.039558   228A      3.059072  
     229A      3.100635   230A      3.127207   231A      3.129086  
     232A      3.150705   233A      3.162913   234A      3.186076  
     235A      3.189640   236A      3.266683   237A      3.287169  
     238A      3.295801   239A      3.324512   240A      3.336921  
     241A      3.353367   242A      3.381482   243A      3.395141  
     244A      3.400935   245A      3.408676   246A      3.421949  
     247A      3.424486   248A      3.446065   249A      3.452603  
     250A      3.474681   251A      3.482999   252A      3.536800  
     253A      3.547476   254A      3.583656   255A      3.613661  
     256A      3.638301   257A      3.639970   258A      3.640124  
     259A      3.646172   260A      3.650290   261A      3.657507  
     262A      3.661550   263A      3.667852   264A      3.681722  
     265A      3.686788   266A      3.713791   267A      3.719333  
     268A      3.757308   269A      3.763701   270A      3.784191  
     271A      3.789296   272A      3.812981   273A      3.862918  
     274A      3.867838   275A      3.920676   276A      3.944419  
     277A      3.999915   278A      4.028972   279A      4.053182  
     280A      4.063503   281A      4.065780   282A      4.141880  
     283A      4.153321   284A      4.171378   285A      4.176839  
     286A      4.211823   287A      4.247002   288A      4.261399  
     289A      4.301684   290A      4.321510   291A      4.324847  
     292A      4.338459   293A      4.342107   294A      4.359019  
     295A      4.360934   296A      4.388440   297A      4.413807  
     298A      4.422959   299A      4.470307   300A      4.474451  
     301A      4.512782   302A      4.547107   303A      4.552065  
     304A      4.584698   305A      4.594607   306A      4.623800  
     307A      4.651562   308A      4.680907   309A      4.697939  
     310A      4.726694   311A      4.749879   312A      4.806313  
     313A      4.834928   314A      4.930738   315A      4.942896  
     316A      4.991749   317A      5.037051   318A      5.058577  
     319A      5.064024   320A      5.082385   321A      5.100311  
     322A      5.112028   323A      5.138619   324A      5.146549  
     325A      5.171159   326A      5.194030   327A      5.231439  
     328A      5.267666   329A      5.327223   330A      5.361686  
     331A      5.391524   332A      5.395699   333A      5.452040  
     334A      5.508660   335A      5.514561   336A      5.525021  
     337A      5.581134   338A      5.616899   339A      5.638629  
     340A      5.679173   341A      5.686690   342A      5.702691  
     343A      5.737162   344A      5.758062   345A      5.795825  
     346A      5.862144   347A      5.897157   348A      5.922924  
     349A      5.940302   350A      5.981299   351A      5.997886  
     352A      6.006597   353A      6.058203   354A      6.109586  
     355A      6.132487   356A      6.152226   357A      6.205813  
     358A      6.230705   359A      6.272435   360A      6.286607  
     361A      6.435431   362A      6.563393   363A      6.719802  
     364A      6.853444   365A      6.931409   366A      7.091415  
     367A      7.166577   368A      7.243460   369A      7.277666  
     370A      7.437497   371A     24.533608   372A     24.866480  
     373A     34.126239   374A     34.200638   375A     34.637617  
     376A     35.396860   377A     35.407336   378A     35.501973  
     379A     43.691533   380A    118.855302  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51718130140898

   => Energetics <=

    Nuclear Repulsion Energy =            313.5260216436143992
    One-Electron Energy =               -1471.4610448593275578
    Two-Electron Energy =                 617.4178419143040628
    Total Energy =                       -540.5171813014089821



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:    33.1044      Y:   -29.4682      Z:  -193.6969

  Electronic Dipole Moment: [e a0]
     X:   -34.2629      Y:    31.0737      Z:   200.4794

  Dipole Moment: [e a0]
     X:    -1.1586      Y:     1.6055      Z:     6.7824     Total:     7.0655

  Dipole Moment: [D]
     X:    -2.9447      Y:     4.0809      Z:    17.2392     Total:    17.9587


*** tstop() called on g1 at Wed Mar 13 13:21:16 2019
Module time:
	user time   =     109.76 seconds =       1.83 minutes
	system time =       1.14 seconds =       0.02 minutes
	total time  =         34 seconds =       0.57 minutes
Total time:
	user time   =    7484.63 seconds =     124.74 minutes
	system time =      77.98 seconds =       1.30 minutes
	total time  =       2661 seconds =      44.35 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:21:16 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.5171813014089821 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4536023876454272 [Eh]
	 Opposite-Spin Energy      =      -1.1908398334901562 [Eh]
	 Correlation Energy        =      -1.6444422211355834 [Eh]
	 Total Energy              =    -542.1616235225445735 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1512007958818091 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4290078001881874 [Eh]
	 SCS Correlation Energy    =      -1.5802085960699965 [Eh]
	 SCS Total Energy          =    -542.0973898974789336 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:21:21 2019
Module time:
	user time   =      13.49 seconds =       0.22 minutes
	system time =       0.43 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    7498.12 seconds =     124.97 minutes
	system time =      78.41 seconds =       1.31 minutes
	total time  =       2666 seconds =      44.43 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.16162352254457)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.047087750885        0.000000000000        0.000000000000
        2     -542.161623522545      -71.872284806357      -71.872284806357

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 4.1   -71.872285
Molecule: Setting geometry variable R to 4.200000


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

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


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


*** tstart() called on g1
*** at Wed Mar 13 13:21:21 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09676  B =      0.00700  C =      0.00680 [cm^-1]
  Rotational constants: A =   2900.94022  B =    210.00391  C =    203.78312 [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        136     136       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 2.7766672292E-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:   -30.97061509889672   -3.09706e+01   1.90866e-01 
   @DF-RHF iter   1:  -167.03611834240237   -1.36066e+02   2.11950e-01 
   @DF-RHF iter   2:  -290.15350877019591   -1.23117e+02   1.21744e-01 DIIS
   @DF-RHF iter   3:  -295.16176524543920   -5.00826e+00   2.58009e-02 DIIS
   @DF-RHF iter   4:  -296.67159105233253   -1.50983e+00   6.38659e-03 DIIS
   @DF-RHF iter   5:  -296.72313113273287   -5.15401e-02   1.20233e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72654878755952   -3.41765e-03   2.34180e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72655415645858   -5.36890e-06   6.71413e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72655415650166   -4.30873e-11   2.10689e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.437200     2A     -5.285733     3A     -5.285500  
       4A     -5.285470     5A     -1.979257     6A     -1.979186  
       7A     -1.979156     8A     -1.978910     9A     -1.978909  
      10A     -0.583817    11A     -0.105288    12A     -0.105212  
      13A     -0.104531  

    Virtual:                                                              

      14A      0.195243    15A      0.236265    16A      0.260742  
      17A      0.318749    18A      0.328931    19A      0.362087  
      20A      0.382385    21A      0.426504    22A      0.437094  
      23A      0.501208    24A      0.504876    25A      0.579809  
      26A      0.599031    27A      0.636440    28A      0.643628  
      29A      0.678175    30A      0.699894    31A      0.719235  
      32A      0.743640    33A      0.786748    34A      0.803669  
      35A      0.824209    36A      0.834031    37A      0.862541  
      38A      0.873315    39A      0.883767    40A      0.889439  
      41A      0.890439    42A      0.891603    43A      0.904409  
      44A      0.933669    45A      0.984188    46A      1.007973  
      47A      1.022108    48A      1.092616    49A      1.187000  
      50A      1.210533    51A      1.338838    52A      1.395192  
      53A      1.655036    54A      1.693285    55A      1.763770  
      56A      1.776212    57A      1.837956    58A      1.855422  
      59A      1.883801    60A      1.970925    61A      2.050891  
      62A      2.065310    63A      2.137972    64A      2.145507  
      65A      2.159721    66A      2.196335    67A      2.269268  
      68A      2.284577    69A      2.301847    70A      2.315661  
      71A      2.323084    72A      2.366013    73A      2.378393  
      74A      2.435138    75A      2.442079    76A      2.450327  
      77A      2.494682    78A      2.539636    79A      2.572869  
      80A      2.685370    81A      2.736074    82A      2.754376  
      83A      2.800958    84A      2.815496    85A      2.941466  
      86A      2.954815    87A      2.958771    88A      3.031289  
      89A      3.063571    90A      3.145103    91A      3.228137  
      92A      3.238680    93A      3.257651    94A      3.319355  
      95A      3.353012    96A      3.462111    97A      3.538364  
      98A      3.565144    99A      3.607375   100A      3.689101  
     101A      3.992452   102A      4.012907   103A      4.033601  
     104A      4.099291   105A      4.147869   106A      4.173850  
     107A      4.200718   108A      4.326861   109A      4.347731  
     110A      4.359689   111A      4.448792   112A      4.460897  
     113A      4.480206   114A      4.538822   115A      4.707424  
     116A      4.852435   117A      4.966004   118A      5.088537  
     119A      5.128148   120A      5.289473   121A      5.317511  
     122A      5.504830   123A      5.925954   124A      6.274574  
     125A      6.289740   126A      6.391988   127A      6.429000  
     128A     19.430999   129A     19.441935   130A     19.498223  
     131A     19.540286   132A     19.786263   133A     26.775309  
     134A     26.913207   135A     27.001862   136A     56.657986  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72655415650166

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2767674369497399
    Two-Electron Energy =                 228.5502132804480766
    Total Energy =                       -296.7265541565016633


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09676  B =      0.00700  C =      0.00680 [cm^-1]
  Rotational constants: A =   2900.94022  B =    210.00391  C =    203.78312 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3281422807E-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:  -296.73099418594529   -2.96731e+02   9.04377e-04 
   @DF-RHF iter   1:  -296.74246912659385   -1.14749e-02   1.18325e-04 
   @DF-RHF iter   2:  -296.74345975597254   -9.90629e-04   3.59961e-05 DIIS
   @DF-RHF iter   3:  -296.74359101014079   -1.31254e-04   7.83794e-06 DIIS
   @DF-RHF iter   4:  -296.74359445234705   -3.44221e-06   2.82460e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74359495270846   -5.00361e-07   1.82041e-09 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74359495270932   -8.52651e-13   2.14024e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464637     2A     -5.312822     3A     -5.312822  
       4A     -5.312821     5A     -2.006723     6A     -2.006721  
       7A     -2.006721     8A     -2.006717     9A     -2.006717  
      10A     -0.607708    11A     -0.126103    12A     -0.126095  
      13A     -0.126062  

    Virtual:                                                              

      14A      0.134085    15A      0.161183    16A      0.172926  
      17A      0.180708    18A      0.188452    19A      0.194414  
      20A      0.202506    21A      0.219265    22A      0.224729  
      23A      0.255057    24A      0.262884    25A      0.277391  
      26A      0.286150    27A      0.292482    28A      0.297070  
      29A      0.314735    30A      0.324326    31A      0.328232  
      32A      0.336426    33A      0.347035    34A      0.357405  
      35A      0.360571    36A      0.366607    37A      0.374629  
      38A      0.381342    39A      0.387525    40A      0.396128  
      41A      0.403541    42A      0.414042    43A      0.419835  
      44A      0.424304    45A      0.429351    46A      0.435879  
      47A      0.443010    48A      0.454132    49A      0.461076  
      50A      0.469791    51A      0.475580    52A      0.482773  
      53A      0.490007    54A      0.500924    55A      0.513725  
      56A      0.526459    57A      0.532174    58A      0.548017  
      59A      0.557008    60A      0.561048    61A      0.565958  
      62A      0.576239    63A      0.581969    64A      0.589488  
      65A      0.592025    66A      0.595980    67A      0.609195  
      68A      0.613211    69A      0.618810    70A      0.631138  
      71A      0.649792    72A      0.663075    73A      0.680669  
      74A      0.686332    75A      0.696726    76A      0.709287  
      77A      0.714144    78A      0.718838    79A      0.726000  
      80A      0.731004    81A      0.734510    82A      0.743501  
      83A      0.756442    84A      0.764132    85A      0.773296  
      86A      0.778914    87A      0.790831    88A      0.796183  
      89A      0.800191    90A      0.812572    91A      0.813631  
      92A      0.831114    93A      0.839824    94A      0.848553  
      95A      0.873221    96A      0.882301    97A      0.887207  
      98A      0.895714    99A      0.911242   100A      0.918133  
     101A      0.936831   102A      0.945111   103A      0.953292  
     104A      0.978142   105A      0.981533   106A      1.015793  
     107A      1.028093   108A      1.042777   109A      1.059538  
     110A      1.091931   111A      1.100061   112A      1.107083  
     113A      1.152244   114A      1.179297   115A      1.211690  
     116A      1.260413   117A      1.328661   118A      1.358577  
     119A      1.365663   120A      1.383514   121A      1.387076  
     122A      1.387699   123A      1.393125   124A      1.404602  
     125A      1.408670   126A      1.416445   127A      1.419067  
     128A      1.427274   129A      1.439445   130A      1.459223  
     131A      1.476728   132A      1.491369   133A      1.497155  
     134A      1.501891   135A      1.512000   136A      1.520807  
     137A      1.537627   138A      1.540198   139A      1.546865  
     140A      1.566452   141A      1.591699   142A      1.599252  
     143A      1.615775   144A      1.622892   145A      1.642271  
     146A      1.657127   147A      1.663354   148A      1.673286  
     149A      1.693880   150A      1.699758   151A      1.710326  
     152A      1.713140   153A      1.729444   154A      1.734898  
     155A      1.740187   156A      1.744720   157A      1.748434  
     158A      1.768396   159A      1.784679   160A      1.793134  
     161A      1.831953   162A      1.855227   163A      1.860827  
     164A      1.878437   165A      1.891683   166A      1.911168  
     167A      1.918962   168A      1.923171   169A      1.952030  
     170A      1.959253   171A      1.982447   172A      2.037359  
     173A      2.039383   174A      2.056624   175A      2.062002  
     176A      2.073561   177A      2.093318   178A      2.126684  
     179A      2.142358   180A      2.175939   181A      2.191504  
     182A      2.198663   183A      2.239663   184A      2.250768  
     185A      2.278032   186A      2.295378   187A      2.395341  
     188A      2.416132   189A      2.486977   190A      2.495821  
     191A      2.505236   192A      2.523106   193A      2.578082  
     194A      2.605755   195A      2.621874   196A      2.703213  
     197A      2.732740   198A      2.796874   199A      2.808622  
     200A      2.903535   201A      2.964818   202A      3.008026  
     203A      3.157642   204A      3.197619   205A      3.222698  
     206A      3.333386   207A      3.350755   208A      3.554115  
     209A      3.614628   210A      3.747645   211A      3.749844  
     212A      3.750348   213A      3.753035   214A      3.758116  
     215A      3.761440   216A      3.767453   217A      3.772208  
     218A      3.782276   219A      3.832916   220A      3.877211  
     221A      3.927559   222A      3.947495   223A      3.954116  
     224A      3.975459   225A      3.987973   226A      4.017622  
     227A      4.040719   228A      4.056175   229A      4.108406  
     230A      4.139074   231A      4.152781   232A      4.166369  
     233A      4.174486   234A      4.225282   235A      4.248652  
     236A      4.310083   237A      4.316974   238A      4.341282  
     239A      4.348833   240A      4.370440   241A      4.417274  
     242A      4.432784   243A      4.475537   244A      4.478465  
     245A      4.501679   246A      4.523009   247A      4.558756  
     248A      4.591461   249A      4.594936   250A      4.650821  
     251A      4.675807   252A      4.702102   253A      4.704145  
     254A      4.712766   255A      4.728191   256A      4.740756  
     257A      4.762388   258A      4.776088   259A      4.788443  
     260A      4.808161   261A      4.817466   262A      4.837225  
     263A      4.853930   264A      4.887963   265A      4.891679  
     266A      4.895311   267A      4.901070   268A      4.926685  
     269A      4.941698   270A      4.947910   271A      4.954381  
     272A      4.966675   273A      4.971548   274A      4.980138  
     275A      4.986676   276A      4.992844   277A      5.023077  
     278A      5.032456   279A      5.059310   280A      5.062155  
     281A      5.075164   282A      5.105385   283A      5.123278  
     284A      5.141692   285A      5.152474   286A      5.202287  
     287A      5.208451   288A      5.242198   289A      5.288052  
     290A      5.292509   291A      5.336138   292A      5.369134  
     293A      5.390352   294A      5.412283   295A      5.489542  
     296A      5.509982   297A      5.540644   298A      5.564696  
     299A      5.590895   300A      5.606491   301A      5.661977  
     302A      5.739134   303A      5.837725   304A      5.890716  
     305A      5.912973   306A      5.961756   307A      5.986500  
     308A      6.042908   309A      6.105867   310A      6.153973  
     311A      6.262416   312A      6.270040   313A      6.293218  
     314A      6.379337   315A      6.413728   316A      6.425565  
     317A      6.500285   318A      6.525237   319A      6.539485  
     320A      6.576324   321A      6.603026   322A      6.650620  
     323A      6.686850   324A      6.812142   325A      6.813047  
     326A      6.851664   327A      6.859820   328A      6.995506  
     329A      7.037159   330A      7.136233   331A      7.181217  
     332A      7.194293   333A      7.288311   334A      7.355750  
     335A      7.359379   336A      7.411009   337A      7.446808  
     338A      7.469609   339A      7.509166   340A      7.516469  
     341A      7.599314   342A      7.618250   343A      7.648057  
     344A      7.725938   345A      7.828801   346A      7.891764  
     347A      7.974023   348A      7.989675   349A      8.022283  
     350A      8.106663   351A      8.158162   352A      8.225945  
     353A      8.393208   354A      8.425277   355A      8.729598  
     356A      8.777607   357A      8.871302   358A      8.913036  
     359A      8.984732   360A      9.480488   361A      9.515041  
     362A      9.567124   363A      9.645462   364A      9.855066  
     365A      9.895514   366A     11.554878   367A     11.728880  
     368A     14.996988   369A     15.042244   370A     15.400017  
     371A     35.506284   372A     35.515038   373A     35.599762  
     374A     43.793587   375A     67.431369   376A     67.635817  
     377A     94.738906   378A     94.826805   379A     95.280827  
     380A    118.963750  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74359495270932

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6418523647554366
    Two-Electron Energy =                 227.8982574120461209
    Total Energy =                       -296.7435949527093157



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:    33.1044      Y:   -29.4682      Z:  -198.4212

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6472      Z:   206.3602

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     7.9390     Total:     8.1346

  Dipole Moment: [D]
     X:    -3.3660      Y:     2.9967      Z:    20.1788     Total:    20.6760


*** tstop() called on g1 at Wed Mar 13 13:21:49 2019
Module time:
	user time   =      84.87 seconds =       1.41 minutes
	system time =       0.54 seconds =       0.01 minutes
	total time  =         28 seconds =       0.47 minutes
Total time:
	user time   =    7583.38 seconds =     126.39 minutes
	system time =      78.95 seconds =       1.32 minutes
	total time  =       2694 seconds =      44.90 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:21:49 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7435949527093157 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2119935994421499 [Eh]
	 Opposite-Spin Energy      =      -0.3811701947077322 [Eh]
	 Correlation Energy        =      -0.5931637941498822 [Eh]
	 Total Energy              =    -297.3367587468591751 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706645331473833 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4574042336492786 [Eh]
	 SCS Correlation Energy    =      -0.5280687667966619 [Eh]
	 SCS Total Energy          =    -297.2716637195059661 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:21:52 2019
Module time:
	user time   =       9.69 seconds =       0.16 minutes
	system time =       0.30 seconds =       0.00 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    7593.07 seconds =     126.55 minutes
	system time =      79.25 seconds =       1.32 minutes
	total time  =       2697 seconds =      44.95 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33675874685918)

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


*** tstart() called on g1
*** at Wed Mar 13 13:21:52 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -4.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09676  B =      0.00700  C =      0.00680 [cm^-1]
  Rotational constants: A =   2900.94022  B =    210.00391  C =    203.78312 [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        136     136       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 2.7766672292E-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:  -241.09127134086782   -2.41091e+02   6.44817e-02 
   @DF-RHF iter   1:  -243.22972721341097   -2.13846e+00   8.12847e-03 
   @DF-RHF iter   2:  -243.36118955721273   -1.31462e-01   3.33542e-03 DIIS
   @DF-RHF iter   3:  -243.38510181448063   -2.39123e-02   7.94901e-04 DIIS
   @DF-RHF iter   4:  -243.38737123533912   -2.26942e-03   1.99314e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38754753527752   -1.76300e-04   6.46413e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38754753711501   -1.83749e-09   3.53053e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.793949     2A    -15.792411     3A    -15.792066  
       4A    -11.601233     5A    -11.447539     6A     -1.525599  
       7A     -1.389980     8A     -1.375826     9A     -1.136166  
      10A     -1.037969    11A     -0.980067    12A     -0.940742  
      13A     -0.865294    14A     -0.861679    15A     -0.828040  
      16A     -0.801404    17A     -0.746856    18A     -0.727933  
      19A     -0.623933    20A     -0.594506  

    Virtual:                                                              

      21A     -0.017032    22A      0.005548    23A      0.020000  
      24A      0.024986    25A      0.049362    26A      0.056785  
      27A      0.083003    28A      0.112433    29A      0.114169  
      30A      0.119893    31A      0.146969    32A      0.156566  
      33A      0.173851    34A      0.197090    35A      0.239068  
      36A      0.314694    37A      0.324769    38A      0.369874  
      39A      0.483075    40A      0.497792    41A      0.519522  
      42A      0.537930    43A      0.547904    44A      0.564880  
      45A      0.574603    46A      0.698858    47A      0.701806  
      48A      0.723944    49A      0.725363    50A      0.743144  
      51A      0.775853    52A      0.787525    53A      0.817290  
      54A      0.836144    55A      0.860154    56A      0.881610  
      57A      0.898561    58A      0.922998    59A      0.931249  
      60A      0.942084    61A      0.972001    62A      0.972927  
      63A      0.973238    64A      0.981250    65A      0.986927  
      66A      1.076537    67A      1.083490    68A      1.095905  
      69A      1.109942    70A      1.125682    71A      1.206268  
      72A      1.219749    73A      1.288752    74A      1.296634  
      75A      1.300530    76A      1.378114    77A      1.397811  
      78A      1.408542    79A      1.442520    80A      1.515777  
      81A      1.618651    82A      1.666880    83A      1.743758  
      84A      1.785285    85A      1.852740    86A      1.885615  
      87A      1.892395    88A      1.927617    89A      1.940065  
      90A      1.952413    91A      1.976631    92A      2.001737  
      93A      2.014676    94A      2.068180    95A      2.093841  
      96A      2.107712    97A      2.165809    98A      2.270183  
      99A      2.331458   100A      2.414986   101A      2.423893  
     102A      2.430884   103A      2.501479   104A      2.561636  
     105A      2.596354   106A      2.629530   107A      2.652725  
     108A      2.686298   109A      2.778205   110A      2.802567  
     111A      2.927671   112A      2.972753   113A      3.067666  
     114A      3.115801   115A      3.140939   116A      3.164684  
     117A      3.183923   118A      3.257405   119A      3.338038  
     120A      3.386020   121A      3.419354   122A      3.808589  
     123A      3.872889   124A      7.725766   125A      7.730307  
     126A      7.753537   127A      9.154945   128A     10.155199  
     129A     10.155230   130A     10.155330   131A     10.157391  
     132A     10.159263   133A     53.947418   134A     53.966089  
     135A     54.062760   136A    128.355543  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38754753711501

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9347773255065022
    Two-Electron Energy =                 266.1041979040641081
    Total Energy =                       -243.3875475371150401


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -4.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09676  B =      0.00700  C =      0.00680 [cm^-1]
  Rotational constants: A =   2900.94022  B =    210.00391  C =    203.78312 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3281422807E-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:  -243.52220123479356   -2.43522e+02   1.00071e-02 
   @DF-RHF iter   1:  -243.66293567897065   -1.40734e-01   3.16461e-04 
   @DF-RHF iter   2:  -243.66386672588811   -9.31047e-04   5.61441e-05 DIIS
   @DF-RHF iter   3:  -243.66393015361101   -6.34277e-05   2.07813e-05 DIIS
   @DF-RHF iter   4:  -243.66393966384024   -9.51023e-06   5.29200e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66394067800414   -1.01416e-06   1.16369e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66394067800391    2.27374e-13   4.86180e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789530     2A    -15.789450     3A    -15.787263  
       4A    -11.595766     5A    -11.440130     6A     -1.535233  
       7A     -1.400492     8A     -1.387173     9A     -1.142991  
      10A     -1.042021    11A     -0.976989    12A     -0.938372  
      13A     -0.861725    14A     -0.859002    15A     -0.826257  
      16A     -0.797613    17A     -0.745565    18A     -0.727198  
      19A     -0.622300    20A     -0.592880  

    Virtual:                                                              

      21A     -0.082421    22A     -0.059027    23A     -0.054221  
      24A     -0.041917    25A     -0.028329    26A     -0.023556  
      27A     -0.022530    28A     -0.015476    29A     -0.009109  
      30A     -0.002802    31A     -0.002232    32A      0.036453  
      33A      0.044691    34A      0.047033    35A      0.052911  
      36A      0.058923    37A      0.066048    38A      0.071136  
      39A      0.079966    40A      0.086260    41A      0.094315  
      42A      0.103603    43A      0.109580    44A      0.120029  
      45A      0.127204    46A      0.130246    47A      0.132520  
      48A      0.139423    49A      0.148025    50A      0.157952  
      51A      0.162564    52A      0.171731    53A      0.175525  
      54A      0.177566    55A      0.185755    56A      0.193433  
      57A      0.196190    58A      0.198042    59A      0.206400  
      60A      0.213737    61A      0.227409    62A      0.231352  
      63A      0.237239    64A      0.251886    65A      0.260305  
      66A      0.267201    67A      0.273932    68A      0.278354  
      69A      0.281703    70A      0.293323    71A      0.301687  
      72A      0.307121    73A      0.311014    74A      0.319164  
      75A      0.325362    76A      0.331190    77A      0.333211  
      78A      0.343944    79A      0.351389    80A      0.372013  
      81A      0.376097    82A      0.390737    83A      0.403977  
      84A      0.406619    85A      0.407946    86A      0.417278  
      87A      0.423824    88A      0.431029    89A      0.433704  
      90A      0.442251    91A      0.457603    92A      0.469260  
      93A      0.473131    94A      0.483010    95A      0.513090  
      96A      0.520282    97A      0.534582    98A      0.545999  
      99A      0.552951   100A      0.563323   101A      0.574432  
     102A      0.594245   103A      0.600397   104A      0.606433  
     105A      0.618681   106A      0.621179   107A      0.625269  
     108A      0.637424   109A      0.642925   110A      0.655287  
     111A      0.669414   112A      0.673891   113A      0.684382  
     114A      0.706756   115A      0.721351   116A      0.731559  
     117A      0.735820   118A      0.762050   119A      0.764339  
     120A      0.777910   121A      0.787812   122A      0.790457  
     123A      0.806546   124A      0.816444   125A      0.824165  
     126A      0.846028   127A      0.875505   128A      0.884857  
     129A      0.914721   130A      0.936365   131A      0.945263  
     132A      0.962268   133A      0.977153   134A      0.978283  
     135A      0.998220   136A      1.004083   137A      1.017599  
     138A      1.033316   139A      1.059773   140A      1.067430  
     141A      1.074545   142A      1.095472   143A      1.124949  
     144A      1.128379   145A      1.145456   146A      1.173577  
     147A      1.176565   148A      1.193580   149A      1.200660  
     150A      1.221262   151A      1.236608   152A      1.255456  
     153A      1.286044   154A      1.293307   155A      1.301352  
     156A      1.335596   157A      1.368164   158A      1.377007  
     159A      1.380191   160A      1.413460   161A      1.435562  
     162A      1.458122   163A      1.493019   164A      1.506127  
     165A      1.521076   166A      1.550346   167A      1.573286  
     168A      1.597868   169A      1.620023   170A      1.633942  
     171A      1.644501   172A      1.665486   173A      1.683817  
     174A      1.722270   175A      1.729949   176A      1.838987  
     177A      1.843423   178A      1.861855   179A      1.867325  
     180A      1.868306   181A      1.872128   182A      1.879611  
     183A      1.888413   184A      1.895584   185A      1.918240  
     186A      1.920083   187A      1.927847   188A      1.935705  
     189A      1.950143   190A      1.956793   191A      1.986286  
     192A      1.991606   193A      2.011413   194A      2.032997  
     195A      2.059021   196A      2.097720   197A      2.206699  
     198A      2.208767   199A      2.218522   200A      2.236447  
     201A      2.239309   202A      2.263777   203A      2.286277  
     204A      2.301347   205A      2.385007   206A      2.419022  
     207A      2.440514   208A      2.529411   209A      2.600380  
     210A      2.620365   211A      2.645140   212A      2.716274  
     213A      2.742180   214A      2.800336   215A      2.827661  
     216A      2.879080   217A      2.899699   218A      2.915577  
     219A      2.938903   220A      2.980511   221A      3.004702  
     222A      3.009483   223A      3.031730   224A      3.043164  
     225A      3.066148   226A      3.068552   227A      3.144146  
     228A      3.168137   229A      3.172778   230A      3.202726  
     231A      3.215501   232A      3.234181   233A      3.261641  
     234A      3.278696   235A      3.284283   236A      3.291650  
     237A      3.302206   238A      3.302568   239A      3.327723  
     240A      3.334910   241A      3.355311   242A      3.363751  
     243A      3.417645   244A      3.427476   245A      3.463354  
     246A      3.493205   247A      3.523649   248A      3.546094  
     249A      3.565459   250A      3.593905   251A      3.596037  
     252A      3.633269   253A      3.640965   254A      3.660975  
     255A      3.665512   256A      3.691971   257A      3.741136  
     258A      3.743540   259A      3.800481   260A      3.824379  
     261A      3.878329   262A      3.910358   263A      3.932980  
     264A      3.941759   265A      3.944511   266A      4.022061  
     267A      4.035343   268A      4.049976   269A      4.053798  
     270A      4.092567   271A      4.125965   272A      4.130792  
     273A      4.164568   274A      4.185350   275A      4.205773  
     276A      4.208506   277A      4.219726   278A      4.222599  
     279A      4.240180   280A      4.245846   281A      4.273872  
     282A      4.298893   283A      4.306853   284A      4.350142  
     285A      4.356188   286A      4.391365   287A      4.429472  
     288A      4.433409   289A      4.463223   290A      4.471004  
     291A      4.506264   292A      4.532722   293A      4.561267  
     294A      4.578481   295A      4.606266   296A      4.627938  
     297A      4.684069   298A      4.716154   299A      4.823355  
     300A      4.870219   301A      4.917596   302A      4.941990  
     303A      4.945684   304A      4.963829   305A      4.981965  
     306A      4.992142   307A      5.017751   308A      5.027581  
     309A      5.046369   310A      5.075120   311A      5.112113  
     312A      5.145902   313A      5.203760   314A      5.242839  
     315A      5.271880   316A      5.273558   317A      5.333807  
     318A      5.387725   319A      5.393783   320A      5.403376  
     321A      5.458824   322A      5.496749   323A      5.516354  
     324A      5.558196   325A      5.567683   326A      5.578056  
     327A      5.613447   328A      5.635696   329A      5.674346  
     330A      5.744667   331A      5.776605   332A      5.804140  
     333A      5.820167   334A      5.859282   335A      5.874892  
     336A      5.886204   337A      5.940518   338A      5.988032  
     339A      6.013427   340A      6.033085   341A      6.085753  
     342A      6.108895   343A      6.150293   344A      6.170099  
     345A      6.316458   346A      6.441763   347A      6.600305  
     348A      6.734969   349A      6.813816   350A      6.972779  
     351A      7.049193   352A      7.124156   353A      7.160627  
     354A      7.318709   355A     10.040945   356A     10.052965  
     357A     10.089392   358A     10.089419   359A     10.092153  
     360A     10.093965   361A     10.098922   362A     10.103287  
     363A     10.108834   364A     10.167377   365A     12.572789  
     366A     12.574372   367A     12.599989   368A     12.620236  
     369A     12.638203   370A     16.965218   371A     24.413008  
     372A     24.742274   373A     34.008668   374A     34.077986  
     375A     34.517780   376A     84.031728   377A     84.041965  
     378A     84.140634   379A     88.154568   380A    288.942246  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66394067800391

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4980452268904401
    Two-Electron Energy =                 266.3910726645592035
    Total Energy =                       -243.6639406780038826



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:     0.0003

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0003     Total:     0.5628

  Dipole Moment: [D]
     X:     0.0246      Y:     1.4304      Z:     0.0008     Total:     1.4306


*** tstop() called on g1 at Wed Mar 13 13:22:23 2019
Module time:
	user time   =      92.43 seconds =       1.54 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         31 seconds =       0.52 minutes
Total time:
	user time   =    7685.51 seconds =     128.09 minutes
	system time =      80.01 seconds =       1.33 minutes
	total time  =       2728 seconds =      45.47 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:22:23 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639406780039110 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393080092053034 [Eh]
	 Opposite-Spin Energy      =      -0.8068223987779408 [Eh]
	 Correlation Energy        =      -1.0461304079832443 [Eh]
	 Total Energy              =    -244.7100710859871526 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797693364017678 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681868785335289 [Eh]
	 SCS Correlation Energy    =      -1.0479562149352968 [Eh]
	 SCS Total Energy          =    -244.7118968929391940 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:22:27 2019
Module time:
	user time   =      10.75 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7696.26 seconds =     128.27 minutes
	system time =      80.35 seconds =       1.34 minutes
	total time  =       2732 seconds =      45.53 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71007108598715)

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


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


*** tstart() called on g1
*** at Wed Mar 13 13:22:27 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09676  B =      0.00700  C =      0.00680 [cm^-1]
  Rotational constants: A =   2900.94022  B =    210.00391  C =    203.78312 [MHz]
  Nuclear repulsion =  311.072564428986709

  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        136     136       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 2.7766672292E-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:  -288.41675455807007   -2.88417e+02   1.95781e-01 
   @DF-RHF iter   1:  -428.03024414768703   -1.39613e+02   1.94008e-01 
   @DF-RHF iter   2:  -434.68247770920021   -6.65223e+00   1.61812e-01 DIIS
   @DF-RHF iter   3:  -506.61095499208960   -7.19285e+01   8.83495e-02 DIIS
   @DF-RHF iter   4:  -445.24889791393684    6.13621e+01   6.83347e-02 DIIS
   @DF-RHF iter   5:  -399.69132967576604    4.55576e+01   1.16381e-01 DIIS
   @DF-RHF iter   6:  -399.73755269270316   -4.62230e-02   1.16310e-01 DIIS
   @DF-RHF iter   7:  -400.04939465541406   -3.11842e-01   1.15875e-01 DIIS
   @DF-RHF iter   8:  -399.63477915739628    4.14615e-01   1.16233e-01 DIIS
   @DF-RHF iter   9:  -400.56968162605460   -9.34902e-01   1.15086e-01 DIIS
   @DF-RHF iter  10:  -430.98046685425993   -3.04108e+01   1.07383e-01 DIIS
   @DF-RHF iter  11:  -430.99282109951912   -1.23542e-02   1.07275e-01 DIIS
   @DF-RHF iter  12:  -400.50144774003610    3.04914e+01   1.14727e-01 DIIS
   @DF-RHF iter  13:  -501.29664009446464   -1.00795e+02   7.54763e-02 DIIS
   @DF-RHF iter  14:  -502.80327000747513   -1.50663e+00   7.25951e-02 DIIS
   @DF-RHF iter  15:  -519.08943240084693   -1.62862e+01   5.97312e-02 DIIS
   @DF-RHF iter  16:  -521.31770375445683   -2.22827e+00   5.32530e-02 DIIS
   @DF-RHF iter  17:  -523.98143004567623   -2.66373e+00   4.41481e-02 DIIS
   @DF-RHF iter  18:  -538.66602486355384   -1.46846e+01   1.81608e-02 DIIS
   @DF-RHF iter  19:  -539.07899837700518   -4.12974e-01   1.18801e-02 DIIS
   @DF-RHF iter  20:  -540.14045569692598   -1.06146e+00   5.78943e-03 DIIS
   @DF-RHF iter  21:  -540.20370121430801   -6.32455e-02   2.45141e-03 SOSCF, nmicro = 10
   @DF-RHF iter  22:  -540.22192108959393   -1.82199e-02   4.56566e-05 SOSCF, nmicro = 10
   @DF-RHF iter  23:  -540.22194002303127   -1.89334e-05   2.10812e-07 SOSCF, nmicro = 10
   @DF-RHF iter  24:  -540.22194002324989   -2.18620e-10   5.63894e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.679788     2A    -15.678396     3A    -15.670595  
       4A    -11.484156     5A    -11.327418     6A     -7.547472  
       7A     -5.396268     8A     -5.395663     9A     -5.395580  
      10A     -2.089812    11A     -2.089630    12A     -2.089544  
      13A     -2.088922    14A     -2.088919    15A     -1.407472  
      16A     -1.270747    17A     -1.261492    18A     -1.016910  
      19A     -0.921959    20A     -0.863726    21A     -0.826358  
      22A     -0.749943    23A     -0.748307    24A     -0.707549  
      25A     -0.693492    26A     -0.682230    27A     -0.627487  
      28A     -0.608920    29A     -0.510434    30A     -0.472873  
      31A     -0.217008    32A     -0.214367    33A     -0.214239  

    Virtual:                                                              

      34A      0.093348    35A      0.125205    36A      0.133322  
      37A      0.137810    38A      0.162087    39A      0.185636  
      40A      0.221342    41A      0.231969    42A      0.250232  
      43A      0.298101    44A      0.344135    45A      0.430298  
      46A      0.440967    47A      0.483562    48A      0.536789  
      49A      0.605680    50A      0.612339    51A      0.632805  
      52A      0.641262    53A      0.659255    54A      0.678175  
      55A      0.682933    56A      0.718526    57A      0.732561  
      58A      0.763943    59A      0.773557    60A      0.779665  
      61A      0.780654    62A      0.780806    63A      0.791599  
      64A      0.818878    65A      0.832560    66A      0.838252  
      67A      0.854680    68A      0.871293    69A      0.899236  
      70A      0.903010    71A      0.934915    72A      0.968057  
      73A      0.976003    74A      0.999456    75A      1.049504  
      76A      1.055727    77A      1.073646    78A      1.222883  
      79A      1.236246    80A      1.319214    81A      1.340387  
      82A      1.401297    83A      1.410150    84A      1.414102  
      85A      1.494371    86A      1.514830    87A      1.529843  
      88A      1.560128    89A      1.633846    90A      1.738269  
      91A      1.788470    92A      1.855860    93A      1.896896  
      94A      1.968990    95A      2.004741    96A      2.010684  
      97A      2.041129    98A      2.053742    99A      2.068234  
     100A      2.094404   101A      2.117176   102A      2.130052  
     103A      2.188590   104A      2.211027   105A      2.224640  
     106A      2.283426   107A      2.385402   108A      2.450080  
     109A      2.526738   110A      2.543928   111A      2.545062  
     112A      2.619409   113A      2.679379   114A      2.713481  
     115A      2.745026   116A      2.767568   117A      2.800288  
     118A      2.897489   119A      2.921957   120A      3.045814  
     121A      3.089965   122A      3.185948   123A      3.236523  
     124A      3.261678   125A      3.281755   126A      3.298756  
     127A      3.372870   128A      3.451237   129A      3.498610  
     130A      3.537243   131A      3.925240   132A      3.987911  
     133A     19.321516   134A     19.332188   135A     19.387321  
     136A     56.547690  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22194002324989

   => Energetics <=

    Nuclear Repulsion Energy =            311.0725644289867091
    One-Electron Energy =               -1466.5136600192990954
    Two-Electron Energy =                 615.2191555670625576
    Total Energy =                       -540.2219400232498856


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.200000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09676  B =      0.00700  C =      0.00680 [cm^-1]
  Rotational constants: A =   2900.94022  B =    210.00391  C =    203.78312 [MHz]
  Nuclear repulsion =  311.072564428986766

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3281422807E-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:  -540.36111895128374   -5.40361e+02   1.00453e-02 
   @DF-RHF iter   1:  -540.51367019290103   -1.52551e-01   3.38534e-04 
   @DF-RHF iter   2:  -540.51546837485989   -1.79818e-03   6.83620e-05 DIIS
   @DF-RHF iter   3:  -540.51562425925283   -1.55884e-04   2.78579e-05 DIIS
   @DF-RHF iter   4:  -540.51564516893745   -2.09097e-05   7.89238e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51564843250446   -3.26357e-06   7.60632e-09 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -540.51564843250742   -2.95586e-12   8.29948e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.674214     2A    -15.672467     3A    -15.667575  
       4A    -11.477678     5A    -11.319731     6A     -7.573698  
       7A     -5.422043     8A     -5.421820     9A     -5.421789  
      10A     -2.115977    11A     -2.115898    12A     -2.115863  
      13A     -2.115601    14A     -2.115600    15A     -1.416252  
      16A     -1.280391    17A     -1.271718    18A     -1.022996  
      19A     -0.924830    20A     -0.859658    21A     -0.822871  
      22A     -0.745190    23A     -0.744328    24A     -0.718105  
      25A     -0.703596    26A     -0.677779    27A     -0.625523  
      28A     -0.607574    29A     -0.507369    30A     -0.470731  
      31A     -0.237937    32A     -0.234960    33A     -0.234726  

    Virtual:                                                              

      34A      0.019333    35A      0.047584    36A      0.050948  
      37A      0.074141    38A      0.080998    39A      0.089398  
      40A      0.095572    41A      0.102790    42A      0.110527  
      43A      0.113600    44A      0.136401    45A      0.142720  
      46A      0.148820    47A      0.160145    48A      0.164334  
      49A      0.174796    50A      0.180707    51A      0.193800  
      52A      0.206321    53A      0.210669    54A      0.218805  
      55A      0.222675    56A      0.236932    57A      0.248494  
      58A      0.251063    59A      0.260609    60A      0.266888  
      61A      0.271753    62A      0.279188    63A      0.286575  
      64A      0.292391    65A      0.296461    66A      0.300352  
      67A      0.307511    68A      0.312451    69A      0.316980  
      70A      0.323644    71A      0.330111    72A      0.337429  
      73A      0.349507    74A      0.352782    75A      0.363606  
      76A      0.367721    77A      0.383517    78A      0.390729  
      79A      0.394541    80A      0.399498    81A      0.403539  
      82A      0.413711    83A      0.418562    84A      0.421719  
      85A      0.435386    86A      0.443756    87A      0.460165  
      88A      0.460307    89A      0.470792    90A      0.476815  
      91A      0.484963    92A      0.486575    93A      0.502858  
      94A      0.513477    95A      0.515625    96A      0.518543  
      97A      0.527396    98A      0.534874    99A      0.540709  
     100A      0.547220   101A      0.550623   102A      0.564592  
     103A      0.566989   104A      0.579390   105A      0.586505  
     106A      0.597259   107A      0.610375   108A      0.616282  
     109A      0.628966   110A      0.634819   111A      0.643475  
     112A      0.649814   113A      0.666116   114A      0.668748  
     115A      0.686708   116A      0.693563   117A      0.701205  
     118A      0.733807   119A      0.746103   120A      0.754846  
     121A      0.763116   122A      0.791048   123A      0.817105  
     124A      0.829612   125A      0.837219   126A      0.847413  
     127A      0.866795   128A      0.872140   129A      0.883223  
     130A      0.896287   131A      0.903792   132A      0.907652  
     133A      0.916102   134A      0.933506   135A      0.934931  
     136A      0.965080   137A      0.990109   138A      1.011755  
     139A      1.029641   140A      1.055782   141A      1.062226  
     142A      1.075854   143A      1.092996   144A      1.094277  
     145A      1.113540   146A      1.129732   147A      1.139623  
     148A      1.148829   149A      1.173416   150A      1.184766  
     151A      1.202999   152A      1.211241   153A      1.238014  
     154A      1.238709   155A      1.254472   156A      1.267804  
     157A      1.276533   158A      1.279108   159A      1.282560  
     160A      1.288753   161A      1.302156   162A      1.314034  
     163A      1.322850   164A      1.334927   165A      1.342728  
     166A      1.347686   167A      1.359806   168A      1.384610  
     169A      1.406539   170A      1.415408   171A      1.423349  
     172A      1.453036   173A      1.482868   174A      1.492234  
     175A      1.495427   176A      1.526521   177A      1.547588  
     178A      1.569437   179A      1.600126   180A      1.606222  
     181A      1.616789   182A      1.624148   183A      1.638722  
     184A      1.665551   185A      1.685407   186A      1.714647  
     187A      1.736557   188A      1.750677   189A      1.762121  
     190A      1.768648   191A      1.785734   192A      1.822846  
     193A      1.844925   194A      1.848547   195A      1.928029  
     196A      1.931478   197A      1.950942   198A      1.965243  
     199A      1.969805   200A      2.002539   201A      2.019427  
     202A      2.039785   203A      2.047407   204A      2.070866  
     205A      2.101449   206A      2.110180   207A      2.125504  
     208A      2.140535   209A      2.164044   210A      2.212498  
     211A      2.346344   212A      2.368091   213A      2.415653  
     214A      2.502506   215A      2.535103   216A      2.557464  
     217A      2.650008   218A      2.713729   219A      2.735091  
     220A      2.760061   221A      2.836970   222A      2.854542  
     223A      2.915335   224A      2.942539   225A      2.993900  
     226A      3.017600   227A      3.034158   228A      3.054738  
     229A      3.097659   230A      3.124388   231A      3.126272  
     232A      3.148396   233A      3.160635   234A      3.182505  
     235A      3.187002   236A      3.264012   237A      3.284247  
     238A      3.291174   239A      3.320771   240A      3.333491  
     241A      3.351023   242A      3.379054   243A      3.392369  
     244A      3.398611   245A      3.405937   246A      3.419538  
     247A      3.421664   248A      3.443484   249A      3.450071  
     250A      3.472144   251A      3.480806   252A      3.534426  
     253A      3.545379   254A      3.581302   255A      3.610824  
     256A      3.636977   257A      3.641269   258A      3.641371  
     259A      3.646258   260A      3.649231   261A      3.655627  
     262A      3.659030   263A      3.665323   264A      3.678174  
     265A      3.683833   266A      3.711471   267A      3.715773  
     268A      3.754483   269A      3.760531   270A      3.781610  
     271A      3.786147   272A      3.810304   273A      3.860700  
     274A      3.864821   275A      3.918140   276A      3.941752  
     277A      3.997101   278A      4.025540   279A      4.050627  
     280A      4.060002   281A      4.063146   282A      4.139376  
     283A      4.150780   284A      4.168721   285A      4.171995  
     286A      4.209116   287A      4.244469   288A      4.257528  
     289A      4.299155   290A      4.319361   291A      4.322108  
     292A      4.335923   293A      4.339280   294A      4.355880  
     295A      4.357558   296A      4.386140   297A      4.410847  
     298A      4.420651   299A      4.467737   300A      4.471593  
     301A      4.510063   302A      4.544629   303A      4.549343  
     304A      4.582170   305A      4.590313   306A      4.621403  
     307A      4.648754   308A      4.678407   309A      4.695601  
     310A      4.724002   311A      4.747328   312A      4.802689  
     313A      4.832069   314A      4.922043   315A      4.940684  
     316A      4.989023   317A      5.034825   318A      5.056459  
     319A      5.061849   320A      5.079994   321A      5.098083  
     322A      5.109575   323A      5.136213   324A      5.144167  
     325A      5.167785   326A      5.191458   327A      5.228758  
     328A      5.264597   329A      5.324577   330A      5.359425  
     331A      5.389114   332A      5.393175   333A      5.449830  
     334A      5.506261   335A      5.512119   336A      5.522052  
     337A      5.578326   338A      5.614396   339A      5.636193  
     340A      5.676587   341A      5.684265   342A      5.699688  
     343A      5.734276   344A      5.755192   345A      5.793164  
     346A      5.859946   347A      5.894543   348A      5.919736  
     349A      5.937756   350A      5.978516   351A      5.994106  
     352A      6.004021   353A      6.055885   354A      6.107046  
     355A      6.130223   356A      6.149944   357A      6.203453  
     358A      6.227692   359A      6.269751   360A      6.284414  
     361A      6.433152   362A      6.560931   363A      6.717309  
     364A      6.850973   365A      6.929140   366A      7.088581  
     367A      7.164287   368A      7.240953   369A      7.275176  
     370A      7.435257   371A     24.531158   372A     24.862414  
     373A     34.123799   374A     34.196121   375A     34.635096  
     376A     35.397318   377A     35.406185   378A     35.491441  
     379A     43.684582   380A    118.854695  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51564843250742

   => Energetics <=

    Nuclear Repulsion Energy =            311.0725644289867660
    One-Electron Energy =               -1466.5034469668698875
    Two-Electron Energy =                 614.9152341053755890
    Total Energy =                       -540.5156484325074189



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:    33.1044      Y:   -29.4682      Z:  -198.4212

  Electronic Dipole Moment: [e a0]
     X:   -34.2687      Y:    31.0786      Z:   205.4074

  Dipole Moment: [e a0]
     X:    -1.1643      Y:     1.6104      Z:     6.9861     Total:     7.2633

  Dipole Moment: [D]
     X:    -2.9594      Y:     4.0932      Z:    17.7570     Total:    18.4614


*** tstop() called on g1 at Wed Mar 13 13:23:02 2019
Module time:
	user time   =     103.78 seconds =       1.73 minutes
	system time =       1.04 seconds =       0.02 minutes
	total time  =         35 seconds =       0.58 minutes
Total time:
	user time   =    7800.05 seconds =     130.00 minutes
	system time =      81.39 seconds =       1.36 minutes
	total time  =       2767 seconds =      46.12 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:23:02 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.5156484325074189 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4532716510843458 [Eh]
	 Opposite-Spin Energy      =      -1.1903645275564263 [Eh]
	 Correlation Energy        =      -1.6436361786407720 [Eh]
	 Total Energy              =    -542.1592846111482231 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1510905503614486 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4284374330677114 [Eh]
	 SCS Correlation Energy    =      -1.5795279834291600 [Eh]
	 SCS Total Energy          =    -542.0951764159366348 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:23:07 2019
Module time:
	user time   =      13.48 seconds =       0.22 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    7813.53 seconds =     130.23 minutes
	system time =      81.83 seconds =       1.36 minutes
	total time  =       2772 seconds =      46.20 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.15928461114822)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046829832846        0.000000000000        0.000000000000
        2     -542.159284611148      -70.566441704815      -70.566441704815

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 4.2   -70.566442
Molecule: Setting geometry variable R to 4.300000


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

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


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


*** tstart() called on g1
*** at Wed Mar 13 13:23:07 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09666  B =      0.00670  C =      0.00651 [cm^-1]
  Rotational constants: A =   2897.74268  B =    201.00500  C =    195.29360 [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        136     136       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 2.7776196713E-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:   -30.97061419240822   -3.09706e+01   1.90132e-01 
   @DF-RHF iter   1:  -166.32895250336742   -1.35358e+02   2.11793e-01 
   @DF-RHF iter   2:  -290.15732293035859   -1.23828e+02   1.21809e-01 DIIS
   @DF-RHF iter   3:  -295.15777235413060   -5.00045e+00   2.58438e-02 DIIS
   @DF-RHF iter   4:  -296.67191944483960   -1.51415e+00   6.39171e-03 DIIS
   @DF-RHF iter   5:  -296.72299947587271   -5.10800e-02   1.21210e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72639736792678   -3.39789e-03   2.28003e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72640237573205   -5.00781e-06   6.23985e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72640237576837   -3.63229e-11   1.72637e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.436788     2A     -5.285314     3A     -5.285093  
       4A     -5.285065     5A     -1.978835     6A     -1.978768  
       7A     -1.978740     8A     -1.978507     9A     -1.978506  
      10A     -0.583488    11A     -0.104976    12A     -0.104910  
      13A     -0.104289  

    Virtual:                                                              

      14A      0.192991    15A      0.234420    16A      0.258766  
      17A      0.316843    18A      0.327110    19A      0.359391  
      20A      0.380244    21A      0.424422    22A      0.435086  
      23A      0.498721    24A      0.502837    25A      0.577550  
      26A      0.596919    27A      0.634260    28A      0.641605  
      29A      0.676837    30A      0.697504    31A      0.717060  
      32A      0.741777    33A      0.784548    34A      0.801096  
      35A      0.823648    36A      0.832699    37A      0.861292  
      38A      0.873927    39A      0.882788    40A      0.889909  
      41A      0.890469    42A      0.891301    43A      0.901248  
      44A      0.924388    45A      0.978526    46A      1.003314  
      47A      1.019805    48A      1.089686    49A      1.184204  
      50A      1.207603    51A      1.336156    52A      1.391927  
      53A      1.650707    54A      1.690999    55A      1.761573  
      56A      1.774060    57A      1.834934    58A      1.852775  
      59A      1.880945    60A      1.967564    61A      2.048302  
      62A      2.061943    63A      2.136107    64A      2.143448  
      65A      2.157196    66A      2.193550    67A      2.266431  
      68A      2.282273    69A      2.299221    70A      2.312707  
      71A      2.320164    72A      2.363634    73A      2.376233  
      74A      2.432901    75A      2.440065    76A      2.447935  
      77A      2.492241    78A      2.536928    79A      2.568460  
      80A      2.682694    81A      2.733437    82A      2.751825  
      83A      2.796437    84A      2.812981    85A      2.938377  
      86A      2.951917    87A      2.955939    88A      3.028371  
      89A      3.060665    90A      3.142543    91A      3.225560  
      92A      3.234640    93A      3.254734    94A      3.316564  
      95A      3.350400    96A      3.459326    97A      3.535718  
      98A      3.562287    99A      3.604630   100A      3.686280  
     101A      3.989526   102A      4.010559   103A      4.031351  
     104A      4.096472   105A      4.144987   106A      4.171655  
     107A      4.198046   108A      4.323670   109A      4.345229  
     110A      4.357375   111A      4.446123   112A      4.458521  
     113A      4.477180   114A      4.535561   115A      4.704515  
     116A      4.849852   117A      4.963029   118A      5.085899  
     119A      5.125314   120A      5.286746   121A      5.314701  
     122A      5.502198   123A      5.922979   124A      6.272438  
     125A      6.287412   126A      6.389653   127A      6.426268  
     128A     19.430158   129A     19.439302   130A     19.488264  
     131A     19.537414   132A     19.783098   133A     26.772087  
     134A     26.910526   135A     26.999549   136A     56.654420  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72640237576837

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2862481194420070
    Two-Electron Energy =                 228.5598457436736055
    Total Energy =                       -296.7264023757684299


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09666  B =      0.00670  C =      0.00651 [cm^-1]
  Rotational constants: A =   2897.74268  B =    201.00500  C =    195.29360 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3405410999E-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:  -296.73083884459095   -2.96731e+02   9.10369e-04 
   @DF-RHF iter   1:  -296.74246920599921   -1.16304e-02   1.19061e-04 
   @DF-RHF iter   2:  -296.74346580297555   -9.96597e-04   3.60470e-05 DIIS
   @DF-RHF iter   3:  -296.74359673653396   -1.30934e-04   7.60479e-06 DIIS
   @DF-RHF iter   4:  -296.74360002143851   -3.28490e-06   2.68779e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74360047322750   -4.51789e-07   1.64529e-09 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74360047322727    2.27374e-13   1.85926e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464652     2A     -5.312837     3A     -5.312836  
       4A     -5.312835     5A     -2.006737     6A     -2.006735  
       7A     -2.006735     8A     -2.006732     9A     -2.006732  
      10A     -0.607719    11A     -0.126113    12A     -0.126105  
      13A     -0.126073  

    Virtual:                                                              

      14A      0.132880    15A      0.160145    16A      0.172198  
      17A      0.180976    18A      0.188426    19A      0.193865  
      20A      0.202154    21A      0.217990    22A      0.223566  
      23A      0.253260    24A      0.261631    25A      0.275824  
      26A      0.284873    27A      0.291218    28A      0.295623  
      29A      0.313300    30A      0.323639    31A      0.327133  
      32A      0.334849    33A      0.344956    34A      0.354564  
      35A      0.359084    36A      0.364854    37A      0.372103  
      38A      0.379665    39A      0.386008    40A      0.394642  
      41A      0.401714    42A      0.412621    43A      0.418151  
      44A      0.422408    45A      0.428483    46A      0.434302  
      47A      0.441219    48A      0.452103    49A      0.459436  
      50A      0.467630    51A      0.474024    52A      0.480280  
      53A      0.488073    54A      0.498756    55A      0.511892  
      56A      0.524014    57A      0.530813    58A      0.546893  
      59A      0.555438    60A      0.558522    61A      0.563644  
      62A      0.574712    63A      0.578551    64A      0.588262  
      65A      0.590267    66A      0.593414    67A      0.607116  
      68A      0.611385    69A      0.617207    70A      0.628540  
      71A      0.648302    72A      0.660749    73A      0.678462  
      74A      0.683574    75A      0.695607    76A      0.707592  
      77A      0.712964    78A      0.719144    79A      0.725150  
      80A      0.728166    81A      0.733298    82A      0.741794  
      83A      0.754236    84A      0.760137    85A      0.770760  
      86A      0.776042    87A      0.787835    88A      0.792687  
      89A      0.797598    90A      0.807794    91A      0.810119  
      92A      0.827953    93A      0.837241    94A      0.845370  
      95A      0.868848    96A      0.880426    97A      0.884346  
      98A      0.892851    99A      0.907290   100A      0.916266  
     101A      0.931700   102A      0.941098   103A      0.947855  
     104A      0.974919   105A      0.979043   106A      1.013522  
     107A      1.024420   108A      1.040511   109A      1.055651  
     110A      1.088121   111A      1.097357   112A      1.103933  
     113A      1.149511   114A      1.176183   115A      1.209109  
     116A      1.258369   117A      1.327593   118A      1.356844  
     119A      1.365384   120A      1.383461   121A      1.387050  
     122A      1.387503   123A      1.391610   124A      1.403392  
     125A      1.405226   126A      1.412203   127A      1.416399  
     128A      1.423071   129A      1.435924   130A      1.455629  
     131A      1.473899   132A      1.488269   133A      1.493642  
     134A      1.499349   135A      1.509799   136A      1.517988  
     137A      1.535246   138A      1.538172   139A      1.543877  
     140A      1.561052   141A      1.589292   142A      1.596715  
     143A      1.612790   144A      1.619173   145A      1.640044  
     146A      1.653719   147A      1.660806   148A      1.671013  
     149A      1.692817   150A      1.695241   151A      1.708053  
     152A      1.710737   153A      1.726852   154A      1.730854  
     155A      1.735511   156A      1.739489   157A      1.745063  
     158A      1.761314   159A      1.780620   160A      1.789857  
     161A      1.830325   162A      1.852596   163A      1.856484  
     164A      1.874307   165A      1.888176   166A      1.908346  
     167A      1.913742   168A      1.920260   169A      1.948648  
     170A      1.956703   171A      1.970801   172A      2.035442  
     173A      2.037596   174A      2.051926   175A      2.058277  
     176A      2.067864   177A      2.087138   178A      2.119147  
     179A      2.141080   180A      2.173060   181A      2.184407  
     182A      2.195029   183A      2.237386   184A      2.248274  
     185A      2.274995   186A      2.290947   187A      2.392724  
     188A      2.413489   189A      2.484747   190A      2.493318  
     191A      2.499755   192A      2.520452   193A      2.575654  
     194A      2.603170   195A      2.619676   196A      2.700845  
     197A      2.729023   198A      2.793810   199A      2.805423  
     200A      2.899201   201A      2.962336   202A      3.005692  
     203A      3.155188   204A      3.195283   205A      3.220048  
     206A      3.330374   207A      3.348339   208A      3.551921  
     209A      3.611881   210A      3.746254   211A      3.749607  
     212A      3.749898   213A      3.751593   214A      3.756213  
     215A      3.759115   216A      3.765157   217A      3.769116  
     218A      3.777424   219A      3.829436   220A      3.874806  
     221A      3.925172   222A      3.945763   223A      3.951532  
     224A      3.973261   225A      3.985617   226A      4.014688  
     227A      4.037811   228A      4.054051   229A      4.106526  
     230A      4.136450   231A      4.149951   232A      4.163728  
     233A      4.172240   234A      4.222868   235A      4.246750  
     236A      4.307572   237A      4.311619   238A      4.338589  
     239A      4.346300   240A      4.367633   241A      4.414840  
     242A      4.430183   243A      4.472963   244A      4.475414  
     245A      4.499247   246A      4.520528   247A      4.556441  
     248A      4.588632   249A      4.592198   250A      4.648097  
     251A      4.673474   252A      4.699418   253A      4.701217  
     254A      4.709402   255A      4.725658   256A      4.738277  
     257A      4.759779   258A      4.773768   259A      4.785950  
     260A      4.805591   261A      4.815524   262A      4.834390  
     263A      4.851406   264A      4.885859   265A      4.888592  
     266A      4.892517   267A      4.898151   268A      4.923506  
     269A      4.939301   270A      4.945720   271A      4.951736  
     272A      4.963103   273A      4.967090   274A      4.974803  
     275A      4.983980   276A      4.988930   277A      5.021035  
     278A      5.029872   279A      5.053921   280A      5.060022  
     281A      5.072733   282A      5.101267   283A      5.121184  
     284A      5.138844   285A      5.149504   286A      5.199308  
     287A      5.206425   288A      5.238728   289A      5.285773  
     290A      5.290050   291A      5.333487   292A      5.365045  
     293A      5.383935   294A      5.409605   295A      5.487059  
     296A      5.507451   297A      5.538384   298A      5.561954  
     299A      5.588381   300A      5.604561   301A      5.659146  
     302A      5.736669   303A      5.835296   304A      5.888184  
     305A      5.910646   306A      5.959177   307A      5.984186  
     308A      6.040360   309A      6.103848   310A      6.151502  
     311A      6.260087   312A      6.267461   313A      6.290847  
     314A      6.376610   315A      6.410642   316A      6.423156  
     317A      6.497946   318A      6.522906   319A      6.537080  
     320A      6.573643   321A      6.600581   322A      6.648267  
     323A      6.683467   324A      6.809653   325A      6.810697  
     326A      6.849137   327A      6.857334   328A      6.993056  
     329A      7.034460   330A      7.133016   331A      7.178537  
     332A      7.191525   333A      7.284541   334A      7.353602  
     335A      7.356240   336A      7.407781   337A      7.443368  
     338A      7.467303   339A      7.503581   340A      7.513951  
     341A      7.594272   342A      7.615862   343A      7.645855  
     344A      7.723531   345A      7.824434   346A      7.889307  
     347A      7.971301   348A      7.986028   349A      8.019692  
     350A      8.104193   351A      8.155791   352A      8.223638  
     353A      8.390287   354A      8.423023   355A      8.727364  
     356A      8.775573   357A      8.869022   358A      8.910555  
     359A      8.982047   360A      9.478396   361A      9.512911  
     362A      9.564855   363A      9.642399   364A      9.852786  
     365A      9.893004   366A     11.551677   367A     11.726291  
     368A     14.994737   369A     15.038600   370A     15.397550  
     371A     35.505359   372A     35.512770   373A     35.588983  
     374A     43.785472   375A     67.428720   376A     67.631866  
     377A     94.736643   378A     94.821858   379A     95.278191  
     380A    118.961656  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74360047322727

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6415186496486740
    Two-Electron Energy =                 227.8979181764213422
    Total Energy =                       -296.7436004732273318



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:    33.1044      Y:   -29.4682      Z:  -203.1456

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6472      Z:   211.2737

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     8.1281     Total:     8.3192

  Dipole Moment: [D]
     X:    -3.3661      Y:     2.9967      Z:    20.6595     Total:    21.1454


*** tstop() called on g1 at Wed Mar 13 13:23:34 2019
Module time:
	user time   =      84.46 seconds =       1.41 minutes
	system time =       0.57 seconds =       0.01 minutes
	total time  =         27 seconds =       0.45 minutes
Total time:
	user time   =    7898.38 seconds =     131.64 minutes
	system time =      82.40 seconds =       1.37 minutes
	total time  =       2799 seconds =      46.65 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:23:34 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7436004732272750 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2119367053953137 [Eh]
	 Opposite-Spin Energy      =      -0.3810059850379278 [Eh]
	 Correlation Energy        =      -0.5929426904332415 [Eh]
	 Total Energy              =    -297.3365431636605081 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706455684651046 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4572071820455134 [Eh]
	 SCS Correlation Energy    =      -0.5278527505106179 [Eh]
	 SCS Total Energy          =    -297.2714532237378648 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:23:38 2019
Module time:
	user time   =       9.58 seconds =       0.16 minutes
	system time =       0.30 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    7907.96 seconds =     131.80 minutes
	system time =      82.70 seconds =       1.38 minutes
	total time  =       2803 seconds =      46.72 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33654316366051)

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


*** tstart() called on g1
*** at Wed Mar 13 13:23:38 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -4.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09666  B =      0.00670  C =      0.00651 [cm^-1]
  Rotational constants: A =   2897.74268  B =    201.00500  C =    195.29360 [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        136     136       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 2.7776196713E-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:  -241.09127153065009   -2.41091e+02   6.44816e-02 
   @DF-RHF iter   1:  -243.22970636457742   -2.13843e+00   8.12855e-03 
   @DF-RHF iter   2:  -243.36116966358546   -1.31463e-01   3.33523e-03 DIIS
   @DF-RHF iter   3:  -243.38507871942187   -2.39091e-02   7.94889e-04 DIIS
   @DF-RHF iter   4:  -243.38734784349492   -2.26912e-03   1.99348e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38752416694498   -1.76323e-04   6.46648e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38752416878435   -1.83937e-09   3.53656e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.793928     2A    -15.792362     3A    -15.792048  
       4A    -11.601207     5A    -11.447532     6A     -1.525575  
       7A     -1.389955     8A     -1.375807     9A     -1.136151  
      10A     -1.037949    11A     -0.980045    12A     -0.940725  
      13A     -0.865272    14A     -0.861661    15A     -0.828029  
      16A     -0.801384    17A     -0.746846    18A     -0.727926  
      19A     -0.623918    20A     -0.594490  

    Virtual:                                                              

      21A     -0.016638    22A      0.005603    23A      0.020372  
      24A      0.025326    25A      0.050138    26A      0.057144  
      27A      0.082983    28A      0.112319    29A      0.114433  
      30A      0.120020    31A      0.149004    32A      0.157748  
      33A      0.174086    34A      0.195573    35A      0.236720  
      36A      0.314534    37A      0.324725    38A      0.369661  
      39A      0.481040    40A      0.497411    41A      0.519456  
      42A      0.537094    43A      0.547167    44A      0.564851  
      45A      0.574570    46A      0.698585    47A      0.701721  
      48A      0.723948    49A      0.725261    50A      0.743078  
      51A      0.775805    52A      0.787549    53A      0.817329  
      54A      0.836528    55A      0.860217    56A      0.881248  
      57A      0.898073    58A      0.924693    59A      0.932344  
      60A      0.942739    61A      0.973454    62A      0.974509  
      63A      0.974826    64A      0.981033    65A      0.984219  
      66A      1.077666    67A      1.083159    68A      1.093672  
      69A      1.109986    70A      1.123900    71A      1.204509  
      72A      1.219699    73A      1.288706    74A      1.296632  
      75A      1.300478    76A      1.378105    77A      1.397806  
      78A      1.407665    79A      1.441129    80A      1.515561  
      81A      1.618555    82A      1.666793    83A      1.743746  
      84A      1.785239    85A      1.852331    86A      1.885014  
      87A      1.892127    88A      1.927546    89A      1.940018  
      90A      1.952272    91A      1.976455    92A      2.001641  
      93A      2.014363    94A      2.067780    95A      2.093722  
      96A      2.107420    97A      2.165491    98A      2.270083  
      99A      2.331258   100A      2.414877   101A      2.423833  
     102A      2.430847   103A      2.501346   104A      2.561597  
     105A      2.596138   106A      2.629534   107A      2.652739  
     108A      2.686298   109A      2.778217   110A      2.802396  
     111A      2.927626   112A      2.972777   113A      3.067640  
     114A      3.115774   115A      3.140564   116A      3.164655  
     117A      3.183571   118A      3.257403   119A      3.337990  
     120A      3.386027   121A      3.419366   122A      3.808567  
     123A      3.872810   124A      7.726879   125A      7.730741  
     126A      7.750953   127A      9.153587   128A     10.156855  
     129A     10.156889   130A     10.156909   131A     10.158241  
     132A     10.159850   133A     53.946797   134A     53.962561  
     135A     54.046308   136A    128.350976  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38752416878435

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9354953177319203
    Two-Electron Energy =                 266.1049392646202136
    Total Energy =                       -243.3875241687843527


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -4.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09666  B =      0.00670  C =      0.00651 [cm^-1]
  Rotational constants: A =   2897.74268  B =    201.00500  C =    195.29360 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3405410999E-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:  -243.52220691596233   -2.43522e+02   1.00060e-02 
   @DF-RHF iter   1:  -243.66293221094747   -1.40725e-01   3.16447e-04 
   @DF-RHF iter   2:  -243.66386449056688   -9.32280e-04   5.58393e-05 DIIS
   @DF-RHF iter   3:  -243.66392800861442   -6.35180e-05   2.07598e-05 DIIS
   @DF-RHF iter   4:  -243.66393751548907   -9.50687e-06   5.29870e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66393853258819   -1.01710e-06   1.16548e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66393853258870   -5.11591e-13   4.06788e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789529     2A    -15.789450     3A    -15.787263  
       4A    -11.595764     5A    -11.440128     6A     -1.535232  
       7A     -1.400491     8A     -1.387173     9A     -1.142991  
      10A     -1.042020    11A     -0.976988    12A     -0.938372  
      13A     -0.861724    14A     -0.859001    15A     -0.826256  
      16A     -0.797612    17A     -0.745564    18A     -0.727197  
      19A     -0.622299    20A     -0.592879  

    Virtual:                                                              

      21A     -0.082454    22A     -0.058670    23A     -0.054037  
      24A     -0.041499    25A     -0.028184    26A     -0.023554  
      27A     -0.022639    28A     -0.015480    29A     -0.009094  
      30A     -0.003324    31A     -0.002317    32A      0.036496  
      33A      0.044283    34A      0.047152    35A      0.052908  
      36A      0.058906    37A      0.065318    38A      0.070768  
      39A      0.079784    40A      0.086208    41A      0.094216  
      42A      0.103442    43A      0.109610    44A      0.119585  
      45A      0.127012    46A      0.129968    47A      0.132938  
      48A      0.139420    49A      0.147453    50A      0.157607  
      51A      0.162251    52A      0.171185    53A      0.174506  
      54A      0.177066    55A      0.184775    56A      0.192896  
      57A      0.194898    58A      0.196772    59A      0.205720  
      60A      0.212123    61A      0.226770    62A      0.230992  
      63A      0.236465    64A      0.250133    65A      0.259940  
      66A      0.265726    67A      0.272592    68A      0.278079  
      69A      0.281055    70A      0.292099    71A      0.300522  
      72A      0.306093    73A      0.310226    74A      0.318808  
      75A      0.325092    76A      0.328538    77A      0.332614  
      78A      0.343525    79A      0.350712    80A      0.371866  
      81A      0.376116    82A      0.390528    83A      0.403139  
      84A      0.406338    85A      0.407297    86A      0.416464  
      87A      0.423397    88A      0.430129    89A      0.432753  
      90A      0.441820    91A      0.456682    92A      0.468682  
      93A      0.472864    94A      0.482286    95A      0.512929  
      96A      0.519941    97A      0.533543    98A      0.545841  
      99A      0.553782   100A      0.563994   101A      0.575871  
     102A      0.594378   103A      0.598612   104A      0.604909  
     105A      0.618236   106A      0.620144   107A      0.624690  
     108A      0.636637   109A      0.642680   110A      0.655004  
     111A      0.666229   112A      0.672132   113A      0.682825  
     114A      0.706412   115A      0.719942   116A      0.727732  
     117A      0.734459   118A      0.761616   119A      0.762944  
     120A      0.776666   121A      0.786090   122A      0.786672  
     123A      0.805698   124A      0.815516   125A      0.823458  
     126A      0.844264   127A      0.873659   128A      0.881761  
     129A      0.914763   130A      0.935644   131A      0.945104  
     132A      0.961655   133A      0.976120   134A      0.977196  
     135A      0.998498   136A      1.003224   137A      1.016619  
     138A      1.033510   139A      1.059167   140A      1.066104  
     141A      1.072541   142A      1.095046   143A      1.124054  
     144A      1.127240   145A      1.141319   146A      1.171881  
     147A      1.174862   148A      1.187981   149A      1.199341  
     150A      1.220895   151A      1.235937   152A      1.253114  
     153A      1.285473   154A      1.292838   155A      1.300807  
     156A      1.335207   157A      1.367867   158A      1.376590  
     159A      1.379584   160A      1.411733   161A      1.435483  
     162A      1.457888   163A      1.492634   164A      1.505964  
     165A      1.520521   166A      1.550129   167A      1.572609  
     168A      1.597862   169A      1.619718   170A      1.633917  
     171A      1.644199   172A      1.665430   173A      1.683222  
     174A      1.721449   175A      1.731045   176A      1.838949  
     177A      1.845016   178A      1.861922   179A      1.868642  
     180A      1.869344   181A      1.872080   182A      1.877812  
     183A      1.884513   184A      1.892514   185A      1.911935  
     186A      1.918194   187A      1.921817   188A      1.932947  
     189A      1.945432   190A      1.955123   191A      1.985007  
     192A      1.990964   193A      2.009422   194A      2.033794  
     195A      2.052856   196A      2.097745   197A      2.206917  
     198A      2.208657   199A      2.213526   200A      2.232865  
     201A      2.238586   202A      2.257937   203A      2.285890  
     204A      2.302270   205A      2.384771   206A      2.418796  
     207A      2.440438   208A      2.529082   209A      2.596787  
     210A      2.617778   211A      2.640516   212A      2.714047  
     213A      2.741855   214A      2.799855   215A      2.826880  
     216A      2.878792   217A      2.898885   218A      2.912530  
     219A      2.936665   220A      2.979636   221A      3.004160  
     222A      3.008786   223A      3.031552   224A      3.043079  
     225A      3.064692   226A      3.068159   227A      3.143761  
     228A      3.167106   229A      3.170308   230A      3.200945  
     231A      3.214666   232A      3.234040   233A      3.261309  
     234A      3.278113   235A      3.283948   236A      3.290567  
     237A      3.301757   238A      3.302252   239A      3.327391  
     240A      3.334329   241A      3.354902   242A      3.363688  
     243A      3.417456   244A      3.427156   245A      3.463193  
     246A      3.492420   247A      3.523454   248A      3.546010  
     249A      3.565294   250A      3.593475   251A      3.595393  
     252A      3.632952   253A      3.640643   254A      3.660616  
     255A      3.665138   256A      3.691761   257A      3.740994  
     258A      3.743098   259A      3.800252   260A      3.824047  
     261A      3.878126   262A      3.909102   263A      3.932692  
     264A      3.941090   265A      3.944312   266A      4.021804  
     267A      4.034796   268A      4.049689   269A      4.052122  
     270A      4.092135   271A      4.123204   272A      4.129349  
     273A      4.161166   274A      4.184818   275A      4.205177  
     276A      4.208551   277A      4.219203   278A      4.222327  
     279A      4.239075   280A      4.244546   281A      4.273367  
     282A      4.297879   283A      4.306577   284A      4.349422  
     285A      4.355914   286A      4.390942   287A      4.429218  
     288A      4.432993   289A      4.462899   290A      4.469253  
     291A      4.506069   292A      4.532181   293A      4.561033  
     294A      4.578230   295A      4.605828   296A      4.627778  
     297A      4.682934   298A      4.715539   299A      4.823192  
     300A      4.869956   301A      4.917566   302A      4.941918  
     303A      4.945617   304A      4.963636   305A      4.981846  
     306A      4.991899   307A      5.017561   308A      5.027435  
     309A      5.045641   310A      5.074805   311A      5.111610  
     312A      5.145360   313A      5.203551   314A      5.242741  
     315A      5.271781   316A      5.273330   317A      5.333759  
     318A      5.387623   319A      5.393628   320A      5.402785  
     321A      5.458424   322A      5.496529   323A      5.516297  
     324A      5.557807   325A      5.567446   326A      5.577560  
     327A      5.613028   328A      5.635179   329A      5.674014  
     330A      5.744582   331A      5.776179   332A      5.803197  
     333A      5.819901   334A      5.858462   335A      5.873743  
     336A      5.885939   337A      5.940356   338A      5.987763  
     339A      6.013362   340A      6.032980   341A      6.085668  
     342A      6.108271   343A      6.150077   344A      6.169991  
     345A      6.316378   346A      6.441647   347A      6.600113  
     348A      6.734720   349A      6.813715   350A      6.972266  
     351A      7.049016   352A      7.123906   353A      7.160337  
     354A      7.318682   355A     10.041396   356A     10.051499  
     357A     10.090990   358A     10.091012   359A     10.093101  
     360A     10.094465   361A     10.098880   362A     10.102594  
     363A     10.108206   364A     10.154471   365A     12.573568  
     366A     12.574835   367A     12.597532   368A     12.615878  
     369A     12.635395   370A     16.958677   371A     24.412891  
     372A     24.740842   373A     34.008364   374A     34.075850  
     375A     34.517462   376A     84.032387   377A     84.041056  
     378A     84.129878   379A     88.146313   380A    288.936825  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66393853258870

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4980735267588443
    Two-Electron Energy =                 266.3911031098427884
    Total Energy =                       -243.6639385325887019



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:     0.0003

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0003     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4304      Z:     0.0008     Total:     1.4306


*** tstop() called on g1 at Wed Mar 13 13:24:08 2019
Module time:
	user time   =      92.14 seconds =       1.54 minutes
	system time =       0.75 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    8000.10 seconds =     133.33 minutes
	system time =      83.45 seconds =       1.39 minutes
	total time  =       2833 seconds =      47.22 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:24:08 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639385325887019 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393044931585766 [Eh]
	 Opposite-Spin Energy      =      -0.8068098956975356 [Eh]
	 Correlation Energy        =      -1.0461143888561122 [Eh]
	 Total Energy              =    -244.7100529214448272 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797681643861922 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681718748370427 [Eh]
	 SCS Correlation Energy    =      -1.0479400392232350 [Eh]
	 SCS Total Energy          =    -244.7118785718119511 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:24:11 2019
Module time:
	user time   =      10.74 seconds =       0.18 minutes
	system time =       0.35 seconds =       0.01 minutes
	total time  =          3 seconds =       0.05 minutes
Total time:
	user time   =    8010.84 seconds =     133.51 minutes
	system time =      83.80 seconds =       1.40 minutes
	total time  =       2836 seconds =      47.27 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71005292144483)

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


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


*** tstart() called on g1
*** at Wed Mar 13 13:24:11 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09666  B =      0.00670  C =      0.00651 [cm^-1]
  Rotational constants: A =   2897.74268  B =    201.00500  C =    195.29360 [MHz]
  Nuclear repulsion =  308.710218896434469

  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        136     136       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 2.7776196713E-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:  -288.41633261831481   -2.88416e+02   1.95139e-01 
   @DF-RHF iter   1:  -427.53117201631648   -1.39115e+02   1.93967e-01 
   @DF-RHF iter   2:  -434.02344484848237   -6.49227e+00   1.61532e-01 DIIS
   @DF-RHF iter   3:  -506.35225384397586   -7.23288e+01   8.85542e-02 DIIS
   @DF-RHF iter   4:  -444.38947375544922    6.19628e+01   6.77279e-02 DIIS
   @DF-RHF iter   5:  -398.02697818827312    4.63625e+01   1.17620e-01 DIIS
   @DF-RHF iter   6:  -398.07719068222485   -5.02125e-02   1.17546e-01 DIIS
   @DF-RHF iter   7:  -398.33596068760949   -2.58770e-01   1.17240e-01 DIIS
   @DF-RHF iter   8:  -397.90157856315125    4.34382e-01   1.17541e-01 DIIS
   @DF-RHF iter   9:  -398.64947099516138   -7.47892e-01   1.16591e-01 DIIS
   @DF-RHF iter  10:  -398.62583425918064    2.36367e-02   1.16445e-01 DIIS
   @DF-RHF iter  11:  -499.16885912030330   -1.00543e+02   7.96762e-02 DIIS
   @DF-RHF iter  12:  -400.81288393996749    9.83560e+01   1.14338e-01 DIIS
   @DF-RHF iter  13:  -501.73015421930148   -1.00917e+02   7.44189e-02 DIIS
   @DF-RHF iter  14:  -517.20345855178903   -1.54733e+01   6.44338e-02 DIIS
   @DF-RHF iter  15:  -519.81366810170573   -2.61021e+00   5.73625e-02 DIIS
   @DF-RHF iter  16:  -521.63757795199422   -1.82391e+00   5.23890e-02 DIIS
   @DF-RHF iter  17:  -524.21975151922857   -2.58217e+00   4.25963e-02 DIIS
   @DF-RHF iter  18:  -539.98311343229295   -1.57634e+01   1.00325e-02 DIIS
   @DF-RHF iter  19:  -536.25290910925969    3.73020e+00   2.16391e-02 DIIS
   @DF-RHF iter  20:  -540.14941003302954   -3.89650e+00   5.07959e-03 DIIS
   @DF-RHF iter  21:  -540.18494843396365   -3.55384e-02   2.99014e-03 SOSCF, nmicro = 10
   @DF-RHF iter  22:  -540.21959445695973   -3.46460e-02   1.73988e-04 SOSCF, nmicro = 10
   @DF-RHF iter  23:  -540.22007085237487   -4.76395e-04   7.62625e-06 SOSCF, nmicro = 10
   @DF-RHF iter  24:  -540.22007118081251   -3.28438e-07   3.90501e-09 SOSCF, nmicro = 10
   @DF-RHF iter  25:  -540.22007118081217    3.41061e-13   1.81745e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.682050     2A    -15.680626     3A    -15.673337  
       4A    -11.486603     5A    -11.330005     6A     -7.545178  
       7A     -5.393973     8A     -5.393365     9A     -5.393288  
      10A     -2.087512    11A     -2.087327    12A     -2.087248  
      13A     -2.086622    14A     -2.086619    15A     -1.409962  
      16A     -1.273312    17A     -1.263760    18A     -1.019452  
      19A     -0.924324    20A     -0.866118    21A     -0.828634  
      22A     -0.752247    23A     -0.750567    24A     -0.709809  
      25A     -0.691529    26A     -0.684777    27A     -0.629997  
      28A     -0.611435    29A     -0.512627    30A     -0.475560  
      31A     -0.214713    32A     -0.212112    33A     -0.212000  

    Virtual:                                                              

      34A      0.091495    35A      0.122796    36A      0.131316  
      37A      0.135753    38A      0.160173    39A      0.183783  
      40A      0.219408    41A      0.229867    42A      0.246986  
      43A      0.295749    44A      0.341757    45A      0.428020  
      46A      0.438645    47A      0.481425    48A      0.538777  
      49A      0.603315    50A      0.610176    51A      0.631189  
      52A      0.641519    53A      0.657418    54A      0.676218  
      55A      0.681202    56A      0.719337    57A      0.731239  
      58A      0.763545    59A      0.775555    60A      0.781647  
      61A      0.782968    62A      0.783105    63A      0.787529  
      64A      0.816503    65A      0.826281    66A      0.835871  
      67A      0.851557    68A      0.868422    69A      0.896369  
      70A      0.899816    71A      0.932542    72A      0.963922  
      73A      0.972919    74A      0.997182    75A      1.046449  
      76A      1.052800    77A      1.069054    78A      1.220094  
      79A      1.233653    80A      1.315883    81A      1.337746  
      82A      1.399092    83A      1.407979    84A      1.411742  
      85A      1.491970    86A      1.512370    87A      1.526548  
      88A      1.556483    89A      1.631193    90A      1.735666  
      91A      1.785721    92A      1.853692    93A      1.894724  
      94A      1.966304    95A      2.001608    96A      2.007965  
      97A      2.038808    98A      2.051450    99A      2.065739  
     100A      2.091786   101A      2.114687   102A      2.127414  
     103A      2.185624   104A      2.208534   105A      2.221877  
     106A      2.280670   107A      2.382950   108A      2.447370  
     109A      2.524499   110A      2.541423   111A      2.542598  
     112A      2.616812   113A      2.676854   114A      2.710808  
     115A      2.742668   116A      2.765257   117A      2.798028  
     118A      2.894926   119A      2.919248   120A      3.043268  
     121A      3.087516   122A      3.183412   123A      3.233864  
     124A      3.258689   125A      3.279287   126A      3.296065  
     127A      3.370500   128A      3.448952   129A      3.496429  
     130A      3.534733   131A      3.922775   132A      3.985492  
     133A     19.322448   134A     19.331476   135A     19.379254  
     136A     56.546010  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.22007118081217

   => Energetics <=

    Nuclear Repulsion Energy =            308.7102188964344691
    One-Electron Energy =               -1461.7472042433096249
    Two-Electron Energy =                 612.8169141660629293
    Total Energy =                       -540.2200711808121696


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.300000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09666  B =      0.00670  C =      0.00651 [cm^-1]
  Rotational constants: A =   2897.74268  B =    201.00500  C =    195.29360 [MHz]
  Nuclear repulsion =  308.710218896434526

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3405410999E-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:  -540.35926504157646   -5.40359e+02   1.00449e-02 
   @DF-RHF iter   1:  -540.51205709120416   -1.52792e-01   3.39153e-04 
   @DF-RHF iter   2:  -540.51387896108645   -1.82187e-03   6.87046e-05 DIIS
   @DF-RHF iter   3:  -540.51403700772653   -1.58047e-04   2.79596e-05 DIIS
   @DF-RHF iter   4:  -540.51405802950285   -2.10218e-05   7.86255e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51406124098594   -3.21148e-06   7.65551e-09 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -540.51406124098753   -1.59162e-12   8.17655e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.676291     2A    -15.674517     3A    -15.670040  
       4A    -11.479926     5A    -11.322065     6A     -7.572098  
       7A     -5.420461     8A     -5.420207     9A     -5.420180  
      10A     -2.114394    11A     -2.114303    12A     -2.114273  
      13A     -2.113978    14A     -2.113977    15A     -1.418525  
      16A     -1.282733    17A     -1.273803    18A     -1.025310  
      19A     -0.927008    20A     -0.861849    21A     -0.824964  
      22A     -0.747283    23A     -0.746443    24A     -0.716331  
      25A     -0.705951    26A     -0.680102    27A     -0.627802  
      28A     -0.609859    29A     -0.509403    30A     -0.473160  
      31A     -0.236034    32A     -0.233189    33A     -0.232979  

    Virtual:                                                              

      34A      0.018075    35A      0.046430    36A      0.049747  
      37A      0.072984    38A      0.079845    39A      0.088209  
      40A      0.094802    41A      0.102897    42A      0.109696  
      43A      0.115133    44A      0.135122    45A      0.141253  
      46A      0.147436    47A      0.158772    48A      0.162223  
      49A      0.173573    50A      0.179276    51A      0.192199  
      52A      0.205426    53A      0.208764    54A      0.216855  
      55A      0.220806    56A      0.235157    57A      0.247774  
      58A      0.250106    59A      0.258627    60A      0.265103  
      61A      0.270120    62A      0.277557    63A      0.285002  
      64A      0.290747    65A      0.294828    66A      0.298836  
      67A      0.305086    68A      0.310044    69A      0.315275  
      70A      0.321662    71A      0.328428    72A      0.335871  
      73A      0.348078    74A      0.351699    75A      0.362668  
      76A      0.366146    77A      0.381661    78A      0.388476  
      79A      0.392309    80A      0.397039    81A      0.401672  
      82A      0.411911    83A      0.417117    84A      0.419579  
      85A      0.433641    86A      0.442115    87A      0.458026  
      88A      0.458469    89A      0.469358    90A      0.475344  
      91A      0.482768    92A      0.485019    93A      0.501640  
      94A      0.512216    95A      0.512638    96A      0.516822  
      97A      0.524997    98A      0.533039    99A      0.538731  
     100A      0.544781   101A      0.548948   102A      0.564053  
     103A      0.564948   104A      0.576514   105A      0.585407  
     106A      0.592698   107A      0.611432   108A      0.616935  
     109A      0.626845   110A      0.632076   111A      0.641796  
     112A      0.649460   113A      0.662828   114A      0.665734  
     115A      0.683788   116A      0.689323   117A      0.696142  
     118A      0.732335   119A      0.742949   120A      0.751248  
     121A      0.760392   122A      0.789141   123A      0.815211  
     124A      0.825763   125A      0.832807   126A      0.844922  
     127A      0.864640   128A      0.870329   129A      0.879683  
     130A      0.894018   131A      0.900034   132A      0.903614  
     133A      0.913425   134A      0.929527   135A      0.931978  
     136A      0.963850   137A      0.987822   138A      1.007652  
     139A      1.027644   140A      1.052991   141A      1.059727  
     142A      1.073824   143A      1.090972   144A      1.091423  
     145A      1.111476   146A      1.127335   147A      1.135409  
     148A      1.145960   149A      1.171649   150A      1.182709  
     151A      1.198613   152A      1.209283   153A      1.235168  
     154A      1.237872   155A      1.253132   156A      1.266102  
     157A      1.276882   158A      1.280580   159A      1.282856  
     160A      1.288142   161A      1.299866   162A      1.310822  
     163A      1.317263   164A      1.329108   165A      1.338876  
     166A      1.344133   167A      1.356456   168A      1.378579  
     169A      1.404121   170A      1.412311   171A      1.418501  
     172A      1.450141   173A      1.480189   174A      1.489654  
     175A      1.492843   176A      1.524029   177A      1.545578  
     178A      1.567216   179A      1.599524   180A      1.605510  
     181A      1.615047   182A      1.621438   183A      1.634039  
     184A      1.663081   185A      1.682577   186A      1.712226  
     187A      1.732641   188A      1.747671   189A      1.757211  
     190A      1.760939   191A      1.783300   192A      1.815728  
     193A      1.841441   194A      1.845867   195A      1.928545  
     196A      1.931326   197A      1.950383   198A      1.961526  
     199A      1.968139   200A      1.997311   201A      2.010557  
     202A      2.033279   203A      2.044770   204A      2.068417  
     205A      2.098848   206A      2.107541   207A      2.122469  
     208A      2.136099   209A      2.160826   210A      2.210152  
     211A      2.342650   212A      2.364930   213A      2.413470  
     214A      2.500149   215A      2.533027   216A      2.555232  
     217A      2.647394   218A      2.708295   219A      2.730990  
     220A      2.755004   221A      2.832398   222A      2.852276  
     223A      2.912858   224A      2.939807   225A      2.991585  
     226A      3.014756   227A      3.029214   228A      3.050715  
     229A      3.094909   230A      3.121621   231A      3.123501  
     232A      3.146097   233A      3.158391   234A      3.179047  
     235A      3.184423   236A      3.261365   237A      3.281350  
     238A      3.286838   239A      3.317259   240A      3.330126  
     241A      3.348703   242A      3.376656   243A      3.389784  
     244A      3.396351   245A      3.403244   246A      3.417081  
     247A      3.418917   248A      3.441016   249A      3.447601  
     250A      3.469692   251A      3.478562   252A      3.532072  
     253A      3.543236   254A      3.579018   255A      3.608109  
     256A      3.635424   257A      3.642673   258A      3.642746  
     259A      3.646525   260A      3.648755   261A      3.654303  
     262A      3.656806   263A      3.663075   264A      3.674910  
     265A      3.681091   266A      3.709141   267A      3.712430  
     268A      3.751717   269A      3.757616   270A      3.779102  
     271A      3.783134   272A      3.807743   273A      3.858451  
     274A      3.861936   275A      3.915693   276A      3.939207  
     277A      3.994551   278A      4.022264   279A      4.048160  
     280A      4.056686   281A      4.060770   282A      4.136924  
     283A      4.148285   284A      4.165995   285A      4.167809  
     286A      4.206504   287A      4.241988   288A      4.253642  
     289A      4.296690   290A      4.317236   291A      4.319624  
     292A      4.333337   293A      4.336656   294A      4.353026  
     295A      4.354487   296A      4.383903   297A      4.407984  
     298A      4.418411   299A      4.465077   300A      4.468999  
     301A      4.507432   302A      4.542245   303A      4.546714  
     304A      4.579695   305A      4.586364   306A      4.619082  
     307A      4.646125   308A      4.675997   309A      4.693337  
     310A      4.721438   311A      4.744862   312A      4.799225  
     313A      4.829294   314A      4.913529   315A      4.938428  
     316A      4.986422   317A      5.032642   318A      5.054381  
     319A      5.059705   320A      5.077684   321A      5.095878  
     322A      5.107151   323A      5.133816   324A      5.141879  
     325A      5.164605   326A      5.188947   327A      5.226113  
     328A      5.261712   329A      5.322005   330A      5.357185  
     331A      5.386784   332A      5.390706   333A      5.447656  
     334A      5.503922   335A      5.509755   336A      5.519213  
     337A      5.575619   338A      5.611965   339A      5.633815  
     340A      5.673997   341A      5.681899   342A      5.696768  
     343A      5.731477   344A      5.752409   345A      5.790571  
     346A      5.857790   347A      5.891918   348A      5.916673  
     349A      5.935280   350A      5.975631   351A      5.990456  
     352A      6.001536   353A      6.053630   354A      6.104499  
     355A      6.127992   356A      6.147691   357A      6.201148  
     358A      6.224770   359A      6.267195   360A      6.282264  
     361A      6.430917   362A      6.558515   363A      6.714927  
     364A      6.848575   365A      6.926937   366A      7.085915  
     367A      7.162045   368A      7.238516   369A      7.272808  
     370A      7.433067   371A     24.528792   372A     24.858702  
     373A     34.121444   374A     34.191912   375A     34.632601  
     376A     35.398013   377A     35.405518   378A     35.482022  
     379A     43.678069   380A    118.854210  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51406124098753

   => Energetics <=

    Nuclear Repulsion Energy =            308.7102188964345260
    One-Electron Energy =               -1461.7296888142971056
    Two-Electron Energy =                 612.5054086768750494
    Total Energy =                       -540.5140612409875303



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:    33.1044      Y:   -29.4682      Z:  -203.1456

  Electronic Dipole Moment: [e a0]
     X:   -34.2744      Y:    31.0833      Z:   210.3367

  Dipole Moment: [e a0]
     X:    -1.1700      Y:     1.6151      Z:     7.1912     Total:     7.4626

  Dipole Moment: [D]
     X:    -2.9739      Y:     4.1052      Z:    18.2781     Total:    18.9680


*** tstop() called on g1 at Wed Mar 13 13:24:52 2019
Module time:
	user time   =     104.39 seconds =       1.74 minutes
	system time =       1.09 seconds =       0.02 minutes
	total time  =         41 seconds =       0.68 minutes
Total time:
	user time   =    8115.23 seconds =     135.25 minutes
	system time =      84.89 seconds =       1.41 minutes
	total time  =       2877 seconds =      47.95 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:24:52 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.5140612409875303 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4529783145018744 [Eh]
	 Opposite-Spin Energy      =      -1.1899385606633572 [Eh]
	 Correlation Energy        =      -1.6429168751652317 [Eh]
	 Total Energy              =    -542.1569781161527999 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1509927715006248 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4279262727960287 [Eh]
	 SCS Correlation Energy    =      -1.5789190442966534 [Eh]
	 SCS Total Energy          =    -542.0929802852841703 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:24:56 2019
Module time:
	user time   =      13.79 seconds =       0.23 minutes
	system time =       0.44 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8129.02 seconds =     135.48 minutes
	system time =      85.33 seconds =       1.42 minutes
	total time  =       2881 seconds =      48.02 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.15697811615280)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046596085105        0.000000000000        0.000000000000
        2     -542.156978116153      -69.265773111597      -69.265773111597

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 4.3   -69.265773
Molecule: Setting geometry variable R to 4.400000


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

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


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


*** tstart() called on g1
*** at Wed Mar 13 13:24:57 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09656  B =      0.00642  C =      0.00625 [cm^-1]
  Rotational constants: A =   2894.76457  B =    192.55859  C =    187.30648 [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        136     136       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 2.7783045150E-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:   -30.97061429961908   -3.09706e+01   1.89449e-01 
   @DF-RHF iter   1:  -165.72963652420708   -1.34759e+02   2.11614e-01 
   @DF-RHF iter   2:  -290.16085195006764   -1.24431e+02   1.21852e-01 DIIS
   @DF-RHF iter   3:  -295.15416319767621   -4.99331e+00   2.58856e-02 DIIS
   @DF-RHF iter   4:  -296.67233280876468   -1.51817e+00   6.38865e-03 DIIS
   @DF-RHF iter   5:  -296.72288056244889   -5.05478e-02   1.21891e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72624675264325   -3.36619e-03   2.21153e-05 SOSCF, nmicro = 8
   @DF-RHF iter   7:  -296.72625137271746   -4.62007e-06   5.73120e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72625137274707   -2.96154e-11   1.39542e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.436379     2A     -5.284895     3A     -5.284688  
       4A     -5.284663     5A     -1.978415     6A     -1.978352  
       7A     -1.978327     8A     -1.978108     9A     -1.978107  
      10A     -0.583163    11A     -0.104667    12A     -0.104610  
      13A     -0.104052  

    Virtual:                                                              

      14A      0.190810    15A      0.232618    16A      0.256844  
      17A      0.314987    18A      0.325343    19A      0.356778  
      20A      0.378178    21A      0.422399    22A      0.433155  
      23A      0.496313    24A      0.500802    25A      0.575445  
      26A      0.594934    27A      0.632039    28A      0.639551  
      29A      0.675717    30A      0.695198    31A      0.714915  
      32A      0.740108    33A      0.782716    34A      0.798609  
      35A      0.823308    36A      0.831454    37A      0.859653  
      38A      0.873427    39A      0.882197    40A      0.890335  
      41A      0.890654    42A      0.891230    43A      0.898662  
      44A      0.915846    45A      0.973269    46A      0.999289  
      47A      1.017632    48A      1.086960    49A      1.181567  
      50A      1.204836    51A      1.333599    52A      1.388856  
      53A      1.646621    54A      1.688772    55A      1.759466  
      56A      1.771986    57A      1.832042    58A      1.850249  
      59A      1.878238    60A      1.964381    61A      2.045767  
      62A      2.058753    63A      2.134292    64A      2.141464  
      65A      2.154795    66A      2.190921    67A      2.263731  
      68A      2.280056    69A      2.296692    70A      2.309856  
      71A      2.317365    72A      2.361328    73A      2.374151  
      74A      2.430728    75A      2.438119    76A      2.445626  
      77A      2.489904    78A      2.534327    79A      2.564366  
      80A      2.680130    81A      2.730905    82A      2.749381  
      83A      2.792393    84A      2.810578    85A      2.935482  
      86A      2.949139    87A      2.953248    88A      3.025609  
      89A      3.057904    90A      3.140100    91A      3.223079  
      92A      3.230958    93A      3.252003    94A      3.313913  
      95A      3.347887    96A      3.456655    97A      3.533179  
      98A      3.559542    99A      3.602000   100A      3.683583  
     101A      3.986732   102A      4.008292   103A      4.029174  
     104A      4.093769   105A      4.142234   106A      4.169533  
     107A      4.195509   108A      4.320663   109A      4.342819  
     110A      4.355147   111A      4.443558   112A      4.456234  
     113A      4.474304   114A      4.532497   115A      4.701723  
     116A      4.847375   117A      4.960205   118A      5.083367  
     119A      5.122616   120A      5.284124   121A      5.312000  
     122A      5.499669   123A      5.920132   124A      6.270369  
     125A      6.285165   126A      6.387400   127A      6.423653  
     128A     19.429568   129A     19.437058   130A     19.479038  
     131A     19.534807   132A     19.780122   133A     26.769002  
     134A     26.907973   135A     26.997328   136A     56.651448  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72625137274707

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.2956529604858815
    Two-Electron Energy =                 228.5694015877387528
    Total Energy =                       -296.7262513727471287


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09656  B =      0.00642  C =      0.00625 [cm^-1]
  Rotational constants: A =   2894.76457  B =    192.55859  C =    187.30648 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3545974041E-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:  -296.73068546586319   -2.96731e+02   9.15943e-04 
   @DF-RHF iter   1:  -296.74246956967227   -1.17841e-02   1.19816e-04 
   @DF-RHF iter   2:  -296.74347268445069   -1.00311e-03   3.61227e-05 DIIS
   @DF-RHF iter   3:  -296.74360336869279   -1.30684e-04   7.42667e-06 DIIS
   @DF-RHF iter   4:  -296.74360651039859   -3.14171e-06   2.55743e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74360691858601   -4.08187e-07   1.48961e-09 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74360691858618   -1.70530e-13   1.68516e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464669     2A     -5.312854     3A     -5.312854  
       4A     -5.312853     5A     -2.006754     6A     -2.006753  
       7A     -2.006752     8A     -2.006749     9A     -2.006749  
      10A     -0.607732    11A     -0.126125    12A     -0.126118  
      13A     -0.126086  

    Virtual:                                                              

      14A      0.131693    15A      0.159107    16A      0.171440  
      17A      0.181098    18A      0.188402    19A      0.193332  
      20A      0.201934    21A      0.216775    22A      0.222418  
      23A      0.251485    24A      0.260377    25A      0.274261  
      26A      0.283622    27A      0.289970    28A      0.294217  
      29A      0.311876    30A      0.322914    31A      0.325993  
      32A      0.333466    33A      0.342933    34A      0.351777  
      35A      0.357634    36A      0.363144    37A      0.369608  
      38A      0.378006    39A      0.384490    40A      0.393151  
      41A      0.399826    42A      0.411129    43A      0.416161  
      44A      0.420659    45A      0.427582    46A      0.432660  
      47A      0.439410    48A      0.450068    49A      0.457821  
      50A      0.465547    51A      0.472475    52A      0.477769  
      53A      0.486277    54A      0.496746    55A      0.510103  
      56A      0.521652    57A      0.529477    58A      0.545604  
      59A      0.553868    60A      0.556012    61A      0.561544  
      62A      0.573084    63A      0.575159    64A      0.587103  
      65A      0.588589    66A      0.590874    67A      0.604823  
      68A      0.609644    69A      0.615679    70A      0.626090  
      71A      0.646710    72A      0.658497    73A      0.675812  
      74A      0.681242    75A      0.694837    76A      0.705789  
      77A      0.712062    78A      0.719161    79A      0.724471  
      80A      0.725425    81A      0.732465    82A      0.740350  
      83A      0.752016    84A      0.756364    85A      0.768409  
      86A      0.773285    87A      0.784742    88A      0.789405  
      89A      0.795008    90A      0.802990    91A      0.807133  
      92A      0.824813    93A      0.833875    94A      0.842362  
      95A      0.864458    96A      0.878647    97A      0.881684  
      98A      0.890169    99A      0.903676   100A      0.914514  
     101A      0.926401   102A      0.935897   103A      0.943796  
     104A      0.972096   105A      0.976837   106A      1.011367  
     107A      1.020934   108A      1.038337   109A      1.052060  
     110A      1.083158   111A      1.094819   112A      1.100943  
     113A      1.146825   114A      1.173506   115A      1.206596  
     116A      1.256327   117A      1.326572   118A      1.354789  
     119A      1.365260   120A      1.383833   121A      1.387075  
     122A      1.387382   123A      1.390465   124A      1.401374  
     125A      1.401815   126A      1.407536   127A      1.414921  
     128A      1.419492   129A      1.432080   130A      1.452201  
     131A      1.471205   132A      1.485043   133A      1.489807  
     134A      1.497086   135A      1.507733   136A      1.515257  
     137A      1.532961   138A      1.536261   139A      1.540901  
     140A      1.556382   141A      1.587407   142A      1.594507  
     143A      1.609713   144A      1.616119   145A      1.637901  
     146A      1.650629   147A      1.658269   148A      1.668768  
     149A      1.690771   150A      1.691882   151A      1.705813  
     152A      1.708960   153A      1.723998   154A      1.726702  
     155A      1.731350   156A      1.734996   157A      1.741904  
     158A      1.754620   159A      1.777268   160A      1.787071  
     161A      1.828831   162A      1.849761   163A      1.852770  
     164A      1.870153   165A      1.884888   166A      1.903667  
     167A      1.908337   168A      1.917697   169A      1.944321  
     170A      1.953978   171A      1.961954   172A      2.033794  
     173A      2.036199   174A      2.047859   175A      2.054831  
     176A      2.062742   177A      2.081768   178A      2.112130  
     179A      2.139044   180A      2.169719   181A      2.178578  
     182A      2.191356   183A      2.235197   184A      2.245832  
     185A      2.272211   186A      2.287119   187A      2.390207  
     188A      2.410980   189A      2.482569   190A      2.490906  
     191A      2.494887   192A      2.517958   193A      2.573338  
     194A      2.600678   195A      2.617567   196A      2.698561  
     197A      2.725071   198A      2.790874   199A      2.802494  
     200A      2.894962   201A      2.959931   202A      3.003478  
     203A      3.152794   204A      3.193050   205A      3.217432  
     206A      3.327506   207A      3.346045   208A      3.549805  
     209A      3.609338   210A      3.744681   211A      3.749377  
     212A      3.749648   213A      3.750523   214A      3.754588  
     215A      3.757067   216A      3.762439   217A      3.766116  
     218A      3.773563   219A      3.826186   220A      3.872456  
     221A      3.922857   222A      3.944072   223A      3.949074  
     224A      3.971168   225A      3.983257   226A      4.011948  
     227A      4.034976   228A      4.051998   229A      4.104719  
     230A      4.133914   231A      4.147239   232A      4.161239  
     233A      4.170060   234A      4.220575   235A      4.244801  
     236A      4.305176   237A      4.306612   238A      4.336088  
     239A      4.343900   240A      4.364936   241A      4.412511  
     242A      4.427744   243A      4.470541   244A      4.472542  
     245A      4.496924   246A      4.518130   247A      4.554180  
     248A      4.585884   249A      4.589683   250A      4.645494  
     251A      4.671218   252A      4.696634   253A      4.698616  
     254A      4.706309   255A      4.723233   256A      4.735873  
     257A      4.757406   258A      4.771509   259A      4.783548  
     260A      4.803127   261A      4.813613   262A      4.831727  
     263A      4.848998   264A      4.883802   265A      4.885687  
     266A      4.889921   267A      4.895289   268A      4.920641  
     269A      4.936917   270A      4.943339   271A      4.949239  
     272A      4.957962   273A      4.963348   274A      4.971275  
     275A      4.981561   276A      4.985775   277A      5.018882  
     278A      5.027475   279A      5.048003   280A      5.058010  
     281A      5.070391   282A      5.097867   283A      5.119139  
     284A      5.136023   285A      5.146645   286A      5.196424  
     287A      5.204495   288A      5.235548   289A      5.283580  
     290A      5.287774   291A      5.330998   292A      5.360453  
     293A      5.378576   294A      5.407183   295A      5.484650  
     296A      5.505070   297A      5.536225   298A      5.559172  
     299A      5.585997   300A      5.602694   301A      5.656504  
     302A      5.734243   303A      5.832959   304A      5.885806  
     305A      5.908401   306A      5.956750   307A      5.981964  
     308A      6.037893   309A      6.101880   310A      6.149117  
     311A      6.257845   312A      6.264977   313A      6.288525  
     314A      6.373926   315A      6.407707   316A      6.420856  
     317A      6.495694   318A      6.520663   319A      6.534761  
     320A      6.571059   321A      6.598282   322A      6.645992  
     323A      6.680456   324A      6.807252   325A      6.808454  
     326A      6.846741   327A      6.854900   328A      6.990758  
     329A      7.031780   330A      7.129914   331A      7.175950  
     332A      7.188898   333A      7.280874   334A      7.351419  
     335A      7.353429   336A      7.404625   337A      7.440130  
     338A      7.465066   339A      7.498496   340A      7.511564  
     341A      7.589522   342A      7.613610   343A      7.643750  
     344A      7.721272   345A      7.820208   346A      7.886968  
     347A      7.968679   348A      7.982414   349A      8.017210  
     350A      8.101849   351A      8.153542   352A      8.221361  
     353A      8.387562   354A      8.420851   355A      8.725233  
     356A      8.773603   357A      8.866843   358A      8.908170  
     359A      8.979493   360A      9.476403   361A      9.510854  
     362A      9.562638   363A      9.639538   364A      9.850576  
     365A      9.890615   366A     11.548694   367A     11.723810  
     368A     14.992560   369A     15.035238   370A     15.395163  
     371A     35.504591   372A     35.510891   373A     35.579328  
     374A     43.777788   375A     67.426184   376A     67.628347  
     377A     94.734467   378A     94.817373   379A     95.275627  
     380A    118.959667  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74360691858618

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6411168881112417
    Two-Electron Energy =                 227.8975099695250890
    Total Energy =                       -296.7436069185861243



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:    33.1044      Y:   -29.4682      Z:  -207.8699

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6472      Z:   216.1871

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     8.3172     Total:     8.5041

  Dipole Moment: [D]
     X:    -3.3661      Y:     2.9967      Z:    21.1402     Total:    21.6153


*** tstop() called on g1 at Wed Mar 13 13:25:23 2019
Module time:
	user time   =      82.16 seconds =       1.37 minutes
	system time =       0.53 seconds =       0.01 minutes
	total time  =         26 seconds =       0.43 minutes
Total time:
	user time   =    8211.60 seconds =     136.86 minutes
	system time =      85.86 seconds =       1.43 minutes
	total time  =       2908 seconds =      48.47 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:25:23 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7436069185861811 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2118849035418078 [Eh]
	 Opposite-Spin Energy      =      -0.3808576418724623 [Eh]
	 Correlation Energy        =      -0.5927425454142701 [Eh]
	 Total Energy              =    -297.3363494640004774 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706283011806026 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4570291702469547 [Eh]
	 SCS Correlation Energy    =      -0.5276574714275573 [Eh]
	 SCS Total Energy          =    -297.2712643900137550 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:25:27 2019
Module time:
	user time   =       9.55 seconds =       0.16 minutes
	system time =       0.29 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8221.15 seconds =     137.02 minutes
	system time =      86.15 seconds =       1.44 minutes
	total time  =       2912 seconds =      48.53 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33634946400048)

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


*** tstart() called on g1
*** at Wed Mar 13 13:25:27 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -4.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09656  B =      0.00642  C =      0.00625 [cm^-1]
  Rotational constants: A =   2894.76457  B =    192.55859  C =    187.30648 [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        136     136       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 2.7783045150E-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:  -241.09127158198072   -2.41091e+02   6.44815e-02 
   @DF-RHF iter   1:  -243.22968735931693   -2.13842e+00   8.12862e-03 
   @DF-RHF iter   2:  -243.36115170905816   -1.31464e-01   3.33507e-03 DIIS
   @DF-RHF iter   3:  -243.38505815215316   -2.39064e-02   7.94881e-04 DIIS
   @DF-RHF iter   4:  -243.38732703216803   -2.26888e-03   1.99380e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38750337922488   -1.76347e-04   6.46844e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38750338106547   -1.84059e-09   3.54195e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.793909     2A    -15.792317     3A    -15.792033  
       4A    -11.601184     5A    -11.447526     6A     -1.525553  
       7A     -1.389933     8A     -1.375790     9A     -1.136137  
      10A     -1.037932    11A     -0.980025    12A     -0.940709  
      13A     -0.865252    14A     -0.861646    15A     -0.828019  
      16A     -0.801366    17A     -0.746837    18A     -0.727920  
      19A     -0.623904    20A     -0.594476  

    Virtual:                                                              

      21A     -0.016249    22A      0.005676    23A      0.020740  
      24A      0.025675    25A      0.050934    26A      0.057647  
      27A      0.082942    28A      0.112244    29A      0.114708  
      30A      0.120153    31A      0.151124    32A      0.158992  
      33A      0.174283    34A      0.194065    35A      0.234532  
      36A      0.314401    37A      0.324688    38A      0.369477  
      39A      0.479158    40A      0.497164    41A      0.519405  
      42A      0.536383    43A      0.546624    44A      0.564827  
      45A      0.574545    46A      0.698334    47A      0.701651  
      48A      0.723945    49A      0.725143    50A      0.743009  
      51A      0.775774    52A      0.787568    53A      0.817367  
      54A      0.836911    55A      0.860276    56A      0.880975  
      57A      0.897598    58A      0.925787    59A      0.933307  
      60A      0.943399    61A      0.974940    62A      0.976147  
      63A      0.976433    64A      0.981054    65A      0.982431  
      66A      1.078864    67A      1.082914    68A      1.092031  
      69A      1.109877    70A      1.122532    71A      1.202927  
      72A      1.219671    73A      1.288663    74A      1.296627  
      75A      1.300434    76A      1.378098    77A      1.397804  
      78A      1.406972    79A      1.439878    80A      1.515395  
      81A      1.618487    82A      1.666732    83A      1.743737  
      84A      1.785201    85A      1.851929    86A      1.884489  
      87A      1.891918    88A      1.927491    89A      1.939984  
      90A      1.952154    91A      1.976315    92A      2.001549  
      93A      2.014095    94A      2.067448    95A      2.093626  
      96A      2.107178    97A      2.165235    98A      2.269987  
      99A      2.331087   100A      2.414788   101A      2.423795  
     102A      2.430822   103A      2.501213   104A      2.561567  
     105A      2.595962   106A      2.629537   107A      2.652753  
     108A      2.686299   109A      2.778229   110A      2.802245  
     111A      2.927599   112A      2.972798   113A      3.067620  
     114A      3.115758   115A      3.140218   116A      3.164633  
     117A      3.183278   118A      3.257402   119A      3.337949  
     120A      3.386034   121A      3.419375   122A      3.808550  
     123A      3.872752   124A      7.728065   125A      7.731284  
     126A      7.748677   127A      9.152646   128A     10.158416  
     129A     10.158539   130A     10.158549   131A     10.159311  
     132A     10.160659   133A     53.946606   134A     53.959658  
     135A     54.031480   136A    128.347309  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38750338106547

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9361324676790446
    Two-Electron Energy =                 266.1055972022862193
    Total Energy =                       -243.3875033810654713


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -4.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09656  B =      0.00642  C =      0.00625 [cm^-1]
  Rotational constants: A =   2894.76457  B =    192.55859  C =    187.30648 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3545974041E-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:  -243.52221149330944   -2.43522e+02   1.00050e-02 
   @DF-RHF iter   1:  -243.66292891120116   -1.40717e-01   3.16438e-04 
   @DF-RHF iter   2:  -243.66386232632260   -9.33415e-04   5.61227e-05 DIIS
   @DF-RHF iter   3:  -243.66392592753610   -6.36012e-05   2.07409e-05 DIIS
   @DF-RHF iter   4:  -243.66393543173348   -9.50420e-06   5.30470e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66393645148528   -1.01975e-06   1.16725e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66393645148506    2.27374e-13   5.18465e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789529     2A    -15.789449     3A    -15.787263  
       4A    -11.595762     5A    -11.440127     6A     -1.535231  
       7A     -1.400490     8A     -1.387171     9A     -1.142990  
      10A     -1.042019    11A     -0.976987    12A     -0.938370  
      13A     -0.861723    14A     -0.859000    15A     -0.826256  
      16A     -0.797611    17A     -0.745563    18A     -0.727197  
      19A     -0.622298    20A     -0.592878  

    Virtual:                                                              

      21A     -0.082485    22A     -0.058316    23A     -0.053854  
      24A     -0.041108    25A     -0.028008    26A     -0.023531  
      27A     -0.022724    28A     -0.015478    29A     -0.009072  
      30A     -0.003802    31A     -0.002388    32A      0.036527  
      33A      0.043882    34A      0.047264    35A      0.052921  
      36A      0.058867    37A      0.064493    38A      0.070515  
      39A      0.079549    40A      0.086366    41A      0.094094  
      42A      0.103279    43A      0.109607    44A      0.119178  
      45A      0.126854    46A      0.129770    47A      0.133267  
      48A      0.139570    49A      0.146984    50A      0.157255  
      51A      0.161933    52A      0.170462    53A      0.173611  
      54A      0.176496    55A      0.183819    56A      0.192260  
      57A      0.193469    58A      0.195748    59A      0.205093  
      60A      0.210572    61A      0.226168    62A      0.230601  
      63A      0.235754    64A      0.248313    65A      0.259575  
      66A      0.264311    67A      0.271230    68A      0.277772  
      69A      0.280521    70A      0.290737    71A      0.299349  
      72A      0.305276    73A      0.309604    74A      0.318366  
      75A      0.324410    76A      0.326257    77A      0.332377  
      78A      0.343282    79A      0.350058    80A      0.371726  
      81A      0.376132    82A      0.390242    83A      0.402260  
      84A      0.405995    85A      0.406800    86A      0.415632  
      87A      0.423019    88A      0.429079    89A      0.432078  
      90A      0.441605    91A      0.455812    92A      0.468017  
      93A      0.472642    94A      0.481580    95A      0.512744  
      96A      0.519565    97A      0.532567    98A      0.545524  
      99A      0.554448   100A      0.564656   101A      0.577327  
     102A      0.594377   103A      0.597171   104A      0.603686  
     105A      0.618133   106A      0.619834   107A      0.624129  
     108A      0.636246   109A      0.642501   110A      0.654887  
     111A      0.662934   112A      0.670286   113A      0.681550  
     114A      0.706144   115A      0.717796   116A      0.723887  
     117A      0.733871   118A      0.760521   119A      0.762056  
     120A      0.775505   121A      0.783394   122A      0.784741  
     123A      0.804939   124A      0.814672   125A      0.822585  
     126A      0.841683   127A      0.871264   128A      0.879900  
     129A      0.914781   130A      0.934926   131A      0.944740  
     132A      0.961127   133A      0.974974   134A      0.976643  
     135A      0.998767   136A      1.002698   137A      1.015889  
     138A      1.033711   139A      1.058609   140A      1.065049  
     141A      1.071068   142A      1.094594   143A      1.122785  
     144A      1.126598   145A      1.136046   146A      1.169117  
     147A      1.173976   148A      1.183585   149A      1.198839  
     150A      1.220582   151A      1.234664   152A      1.251304  
     153A      1.284741   154A      1.292283   155A      1.300529  
     156A      1.334866   157A      1.367568   158A      1.375938  
     159A      1.379024   160A      1.410343   161A      1.435392  
     162A      1.457691   163A      1.492269   164A      1.505801  
     165A      1.519849   166A      1.549915   167A      1.572019  
     168A      1.597806   169A      1.619516   170A      1.633872  
     171A      1.643867   172A      1.665333   173A      1.682749  
     174A      1.720729   175A      1.731785   176A      1.838712  
     177A      1.846374   178A      1.862450   179A      1.870009  
     180A      1.870516   181A      1.872211   182A      1.876230  
     183A      1.881928   184A      1.890254   185A      1.905790  
     186A      1.912441   187A      1.919371   188A      1.931566  
     189A      1.941701   190A      1.954023   191A      1.983875  
     192A      1.990720   193A      2.007533   194A      2.034642  
     195A      2.045520   196A      2.097834   197A      2.205604  
     198A      2.208584   199A      2.210678   200A      2.230278  
     201A      2.238346   202A      2.252892   203A      2.283799  
     204A      2.303389   205A      2.384577   206A      2.418878  
     207A      2.440350   208A      2.528775   209A      2.593308  
     210A      2.615578   211A      2.636807   212A      2.711686  
     213A      2.741561   214A      2.799497   215A      2.826142  
     216A      2.878514   217A      2.898053   218A      2.910112  
     219A      2.934682   220A      2.979016   221A      3.003630  
     222A      3.008096   223A      3.031353   224A      3.043006  
     225A      3.063332   226A      3.067819   227A      3.143349  
     228A      3.165874   229A      3.168439   230A      3.199450  
     231A      3.213732   232A      3.233907   233A      3.261006  
     234A      3.277663   235A      3.283643   236A      3.289563  
     237A      3.301155   238A      3.302061   239A      3.327139  
     240A      3.333806   241A      3.354544   242A      3.363577  
     243A      3.417253   244A      3.426982   245A      3.463039  
     246A      3.491748   247A      3.523285   248A      3.545925  
     249A      3.565154   250A      3.593005   251A      3.594797  
     252A      3.632623   253A      3.640399   254A      3.660223  
     255A      3.664846   256A      3.691591   257A      3.740754  
     258A      3.742710   259A      3.800051   260A      3.823784  
     261A      3.877988   262A      3.908008   263A      3.932422  
     264A      3.940520   265A      3.944255   266A      4.021534  
     267A      4.034278   268A      4.049362   269A      4.050809  
     270A      4.091758   271A      4.120189   272A      4.128656  
     273A      4.157651   274A      4.184216   275A      4.204864  
     276A      4.208625   277A      4.218841   278A      4.222133  
     279A      4.238029   280A      4.243480   281A      4.272938  
     282A      4.296792   283A      4.306369   284A      4.348745  
     285A      4.355721   286A      4.390578   287A      4.429011  
     288A      4.432580   289A      4.462564   290A      4.467822  
     291A      4.505903   292A      4.531760   293A      4.560844  
     294A      4.578048   295A      4.605466   296A      4.627660  
     297A      4.681755   298A      4.714988   299A      4.823022  
     300A      4.869712   301A      4.917535   302A      4.941807  
     303A      4.945497   304A      4.963454   305A      4.981727  
     306A      4.991676   307A      5.017353   308A      5.027313  
     309A      5.045006   310A      5.074512   311A      5.111165  
     312A      5.144916   313A      5.203365   314A      5.242638  
     315A      5.271676   316A      5.273139   317A      5.333710  
     318A      5.387467   319A      5.393503   320A      5.402278  
     321A      5.458096   322A      5.496341   323A      5.516247  
     324A      5.557406   325A      5.567221   326A      5.577093  
     327A      5.612652   328A      5.634728   329A      5.673702  
     330A      5.744505   331A      5.775724   332A      5.802347  
     333A      5.819666   334A      5.857584   335A      5.872750  
     336A      5.885703   337A      5.940221   338A      5.987476  
     339A      6.013297   340A      6.032861   341A      6.085594  
     342A      6.107751   343A      6.149947   344A      6.169889  
     345A      6.316296   346A      6.441532   347A      6.599979  
     348A      6.734514   349A      6.813637   350A      6.971894  
     351A      7.048847   352A      7.123675   353A      7.160131  
     354A      7.318661   355A     10.042076   356A     10.050550  
     357A     10.092576   358A     10.092593   359A     10.094146  
     360A     10.095156   361A     10.098976   362A     10.102123  
     363A     10.107512   364A     10.143254   365A     12.574468  
     366A     12.575484   367A     12.595566   368A     12.611930  
     369A     12.632541   370A     16.952527   371A     24.412804  
     372A     24.739713   373A     34.008091   374A     34.074027  
     375A     34.517134   376A     84.033186   377A     84.040557  
     378A     84.120380   379A     88.138569   380A    288.931736  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66393645148506

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4981048680674576
    Two-Electron Energy =                 266.3911365322550182
    Total Energy =                       -243.6639364514850854



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:     0.0003

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0003     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4304      Z:     0.0007     Total:     1.4307


*** tstop() called on g1 at Wed Mar 13 13:25:57 2019
Module time:
	user time   =      89.31 seconds =       1.49 minutes
	system time =       0.76 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    8310.46 seconds =     138.51 minutes
	system time =      86.91 seconds =       1.45 minutes
	total time  =       2942 seconds =      49.03 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:25:57 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639364514850570 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2393012357089986 [Eh]
	 Opposite-Spin Energy      =      -0.8067983308395571 [Eh]
	 Correlation Energy        =      -1.0460995665485557 [Eh]
	 Total Energy              =    -244.7100360180336054 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797670785696662 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681579970074685 [Eh]
	 SCS Correlation Energy    =      -1.0479250755771348 [Eh]
	 SCS Total Energy          =    -244.7118615270621831 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:26:01 2019
Module time:
	user time   =      10.62 seconds =       0.18 minutes
	system time =       0.34 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8321.08 seconds =     138.68 minutes
	system time =      87.25 seconds =       1.45 minutes
	total time  =       2946 seconds =      49.10 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71003601803361)

   ==> 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 13:26:01 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09656  B =      0.00642  C =      0.00625 [cm^-1]
  Rotational constants: A =   2894.76457  B =    192.55859  C =    187.30648 [MHz]
  Nuclear repulsion =  306.434306290498910

  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        136     136       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 2.7783045150E-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:  -288.41646636729683   -2.88416e+02   1.94546e-01 
   @DF-RHF iter   1:  -427.16436725977604   -1.38748e+02   1.93921e-01 
   @DF-RHF iter   2:  -433.37622309828760   -6.21186e+00   1.61233e-01 DIIS
   @DF-RHF iter   3:  -506.09854892210149   -7.27223e+01   8.87644e-02 DIIS
   @DF-RHF iter   4:  -443.57090284074962    6.25276e+01   6.72125e-02 DIIS
   @DF-RHF iter   5:  -396.40560512778535    4.71653e+01   1.18774e-01 DIIS
   @DF-RHF iter   6:  -396.44124921576838   -3.56441e-02   1.18722e-01 DIIS
   @DF-RHF iter   7:  -396.69572125396934   -2.54472e-01   1.18449e-01 DIIS
   @DF-RHF iter   8:  -396.20990141276098    4.85820e-01   1.18733e-01 DIIS
   @DF-RHF iter   9:  -396.84818683611178   -6.38285e-01   1.17959e-01 DIIS
   @DF-RHF iter  10:  -396.82771288726838    2.04739e-02   1.17960e-01 DIIS
   @DF-RHF iter  11:  -480.02829710619460   -8.32006e+01   8.90324e-02 DIIS
   @DF-RHF iter  12:  -398.36069562901764    8.16676e+01   1.16049e-01 DIIS
   @DF-RHF iter  13:  -482.55756741671604   -8.41969e+01   8.44711e-02 DIIS
   @DF-RHF iter  14:  -483.20587622445589   -6.48309e-01   8.33025e-02 DIIS
   @DF-RHF iter  15:  -515.87265654317628   -3.26668e+01   6.74121e-02 DIIS
   @DF-RHF iter  16:  -518.26180111787835   -2.38914e+00   6.17366e-02 DIIS
   @DF-RHF iter  17:  -519.75202292784445   -1.49022e+00   5.82797e-02 DIIS
   @DF-RHF iter  18:  -521.10720993278119   -1.35519e+00   5.41492e-02 DIIS
   @DF-RHF iter  19:  -523.20621563520967   -2.09901e+00   4.69484e-02 DIIS
   @DF-RHF iter  20:  -532.51750555484671   -9.31129e+00   2.96017e-02 DIIS
   @DF-RHF iter  21:  -540.12069716651763   -7.60319e+00   6.90882e-03 DIIS
   @DF-RHF iter  22:  -540.15560002488849   -3.49029e-02   4.18262e-03 SOSCF, nmicro = 10
   @DF-RHF iter  23:  -540.21692988550660   -6.13299e-02   2.90771e-04 SOSCF, nmicro = 10
   @DF-RHF iter  24:  -540.21817482051699   -1.24494e-03   1.97208e-05 SOSCF, nmicro = 10
   @DF-RHF iter  25:  -540.21817703493957   -2.21442e-06   2.69601e-08 SOSCF, nmicro = 10
   @DF-RHF iter  26:  -540.21817703494730   -7.73070e-12   8.91258e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.684259     2A    -15.682804     3A    -15.675993  
       4A    -11.488984     5A    -11.332527     6A     -7.542880  
       7A     -5.391669     8A     -5.391067     9A     -5.390996  
      10A     -2.085204    11A     -2.085019    12A     -2.084946  
      13A     -2.084326    14A     -2.084324    15A     -1.412387  
      16A     -1.275808    17A     -1.265975    18A     -1.021930  
      19A     -0.926632    20A     -0.868449    21A     -0.830856  
      22A     -0.754503    23A     -0.752764    24A     -0.712196  
      25A     -0.689446    26A     -0.687225    27A     -0.632452  
      28A     -0.613890    29A     -0.514773    30A     -0.478179  
      31A     -0.212441    32A     -0.209887    33A     -0.209788  

    Virtual:                                                              

      34A      0.089674    35A      0.120428    36A      0.129351  
      37A      0.133746    38A      0.158295    39A      0.181963  
      40A      0.217512    41A      0.227812    42A      0.243848  
      43A      0.293465    44A      0.339435    45A      0.425773  
      46A      0.436357    47A      0.479318    48A      0.541113  
      49A      0.600969    50A      0.608010    51A      0.629468  
      52A      0.641571    53A      0.655622    54A      0.674234  
      55A      0.679458    56A      0.720426    57A      0.730056  
      58A      0.760427    59A      0.777892    60A      0.783771  
      61A      0.785253    62A      0.785352    63A      0.786138  
      64A      0.814163    65A      0.820994    66A      0.833567  
      67A      0.848665    68A      0.865548    69A      0.893250  
      70A      0.897076    71A      0.930201    72A      0.959872  
      73A      0.970256    74A      0.994931    75A      1.043608  
      76A      1.050072    77A      1.064880    78A      1.217349  
      79A      1.231171    80A      1.312685    81A      1.335179  
      82A      1.396938    83A      1.405852    84A      1.409444  
      85A      1.489630    86A      1.509979    87A      1.523436  
      88A      1.553008    89A      1.628637    90A      1.733142  
      91A      1.783059    92A      1.851573    93A      1.892606  
      94A      1.963668    95A      1.998606    96A      2.005355  
      97A      2.036556    98A      2.049223    99A      2.063320  
     100A      2.089257   101A      2.112268   102A      2.124874  
     103A      2.182780   104A      2.206108   105A      2.219232  
     106A      2.278030   107A      2.380562   108A      2.444753  
     109A      2.522324   110A      2.538938   111A      2.540265  
     112A      2.614272   113A      2.674403   114A      2.708240  
     115A      2.740367   116A      2.763003   117A      2.795821  
     118A      2.892432   119A      2.916621   120A      3.040804  
     121A      3.085133   122A      3.180946   123A      3.231284  
     124A      3.255788   125A      3.276886   126A      3.293496  
     127A      3.368192   128A      3.446729   129A      3.494297  
     130A      3.532289   131A      3.920382   132A      3.983152  
     133A     19.323650   134A     19.331139   135A     19.372120  
     136A     56.544930  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.21817703494730

   => Energetics <=

    Nuclear Repulsion Energy =            306.4343062904989097
    One-Electron Energy =               -1457.1558104567811824
    Two-Electron Energy =                 610.5033271313350269
    Total Energy =                       -540.2181770349473027


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.400000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09656  B =      0.00642  C =      0.00625 [cm^-1]
  Rotational constants: A =   2894.76457  B =    192.55859  C =    187.30648 [MHz]
  Nuclear repulsion =  306.434306290499023

  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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3545974041E-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:  -540.35738280395378   -5.40357e+02   1.00445e-02 
   @DF-RHF iter   1:  -540.51041229343889   -1.53029e-01   3.39763e-04 
   @DF-RHF iter   2:  -540.51225845844772   -1.84617e-03   6.90258e-05 DIIS
   @DF-RHF iter   3:  -540.51241880091038   -1.60342e-04   2.80350e-05 DIIS
   @DF-RHF iter   4:  -540.51243993460105   -2.11337e-05   7.83871e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -540.51244309508638   -3.16049e-06   7.69780e-09 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -540.51244309508854   -2.16005e-12   8.93350e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.678328     2A    -15.676530     3A    -15.672439  
       4A    -11.482123     5A    -11.324346     6A     -7.570496  
       7A     -5.418872     8A     -5.418593     9A     -5.418570  
      10A     -2.112804    11A     -2.112704    12A     -2.112677  
      13A     -2.112355    14A     -2.112355    15A     -1.420749  
      16A     -1.285022    17A     -1.275849    18A     -1.027574  
      19A     -0.929142    20A     -0.863995    21A     -0.827016  
      22A     -0.749350    23A     -0.748502    24A     -0.714732  
      25A     -0.708119    26A     -0.682372    27A     -0.630038  
      28A     -0.612096    29A     -0.511402    30A     -0.475538  
      31A     -0.234151    32A     -0.231446    33A     -0.231258  

    Virtual:                                                              

      34A      0.016829    35A      0.045271    36A      0.048547  
      37A      0.071848    38A      0.078691    39A      0.087005  
      40A      0.093847    41A      0.103001    42A      0.108973  
      43A      0.116746    44A      0.133843    45A      0.139742  
      46A      0.146043    47A      0.157428    48A      0.160123  
      49A      0.172325    50A      0.177873    51A      0.190622  
      52A      0.204468    53A      0.206957    54A      0.214900  
      55A      0.218984    56A      0.233436    57A      0.247053  
      58A      0.249265    59A      0.256701    60A      0.263434  
      61A      0.268528    62A      0.275918    63A      0.283457  
      64A      0.289098    65A      0.293137    66A      0.297293  
      67A      0.302655    68A      0.307571    69A      0.313457  
      70A      0.319642    71A      0.326727    72A      0.334271  
      73A      0.346565    74A      0.350904    75A      0.361551  
      76A      0.364679    77A      0.379766    78A      0.386207  
      79A      0.390129    80A      0.394706    81A      0.399878  
      82A      0.410117    83A      0.415695    84A      0.417528  
      85A      0.431880    86A      0.440470    87A      0.455871  
      88A      0.456605    89A      0.467665    90A      0.473810  
      91A      0.480555    92A      0.483502    93A      0.500217  
      94A      0.509489    95A      0.511209    96A      0.515099  
      97A      0.522750    98A      0.531309    99A      0.536707  
     100A      0.542075   101A      0.547510   102A      0.562786  
     103A      0.563787   104A      0.573138   105A      0.583781  
     106A      0.589189   107A      0.612284   108A      0.617684  
     109A      0.624739   110A      0.630133   111A      0.640255  
     112A      0.649575   113A      0.659673   114A      0.662886  
     115A      0.681033   116A      0.684932   117A      0.691465  
     118A      0.730716   119A      0.739661   120A      0.747861  
     121A      0.757596   122A      0.787262   123A      0.813318  
     124A      0.820890   125A      0.829205   126A      0.842559  
     127A      0.862204   128A      0.868639   129A      0.876450  
     130A      0.891786   131A      0.896821   132A      0.899641  
     133A      0.911086   134A      0.925821   135A      0.929362  
     136A      0.962389   137A      0.985523   138A      1.002915  
     139A      1.025663   140A      1.049964   141A      1.057630  
     142A      1.071805   143A      1.088400   144A      1.089257  
     145A      1.109402   146A      1.124610   147A      1.131163  
     148A      1.143542   149A      1.169737   150A      1.180762  
     151A      1.194440   152A      1.207284   153A      1.232339  
     154A      1.236539   155A      1.251885   156A      1.265129  
     157A      1.276959   158A      1.282140   159A      1.283555  
     160A      1.287932   161A      1.297702   162A      1.307508  
     163A      1.311817   164A      1.324590   165A      1.335160  
     166A      1.339062   167A      1.353106   168A      1.373640  
     169A      1.401558   170A      1.409199   171A      1.414732  
     172A      1.447525   173A      1.477586   174A      1.487237  
     175A      1.490337   176A      1.521811   177A      1.543657  
     178A      1.565109   179A      1.598293   180A      1.605679  
     181A      1.613655   182A      1.618995   183A      1.629686  
     184A      1.660717   185A      1.680094   186A      1.709186  
     187A      1.729197   188A      1.743378   189A      1.749419  
     190A      1.757995   191A      1.780848   192A      1.808570  
     193A      1.838478   194A      1.844590   195A      1.929261  
     196A      1.931450   197A      1.948985   198A      1.958902  
     199A      1.966442   200A      1.991584   201A      2.002851  
     202A      2.027430   203A      2.042330   204A      2.065989  
     205A      2.096313   206A      2.104971   207A      2.119586  
     208A      2.131971   209A      2.157399   210A      2.207902  
     211A      2.338490   212A      2.361754   213A      2.411224  
     214A      2.497867   215A      2.530961   216A      2.553032  
     217A      2.644843   218A      2.703117   219A      2.727218  
     220A      2.750581   221A      2.827835   222A      2.850088  
     223A      2.910526   224A      2.937135   225A      2.989292  
     226A      3.011937   227A      3.024801   228A      3.046963  
     229A      3.092368   230A      3.118913   231A      3.120781  
     232A      3.143799   233A      3.156180   234A      3.175741  
     235A      3.181900   236A      3.258740   237A      3.278487  
     238A      3.282825   239A      3.313934   240A      3.326826  
     241A      3.346409   242A      3.374295   243A      3.387360  
     244A      3.394154   245A      3.400595   246A      3.414594  
     247A      3.416257   248A      3.438652   249A      3.445194  
     250A      3.467310   251A      3.476283   252A      3.529750  
     253A      3.541048   254A      3.576789   255A      3.605526  
     256A      3.633722   257A      3.644141   258A      3.644197  
     259A      3.646943   260A      3.648758   261A      3.653429  
     262A      3.654929   263A      3.661100   264A      3.672002  
     265A      3.678505   266A      3.706762   267A      3.709283  
     268A      3.748992   269A      3.754941   270A      3.776600  
     271A      3.780293   272A      3.805297   273A      3.856159  
     274A      3.859116   275A      3.913328   276A      3.936779  
     277A      3.992189   278A      4.019148   279A      4.045781  
     280A      4.053585   281A      4.058539   282A      4.134520  
     283A      4.145846   284A      4.162931   285A      4.164480  
     286A      4.203995   287A      4.239563   288A      4.249827  
     289A      4.294296   290A      4.315163   291A      4.317329  
     292A      4.330726   293A      4.334212   294A      4.350414  
     295A      4.351680   296A      4.381731   297A      4.405232  
     298A      4.416238   299A      4.462377   300A      4.466629  
     301A      4.504884   302A      4.539945   303A      4.544177  
     304A      4.577279   305A      4.582738   306A      4.616836  
     307A      4.643645   308A      4.673672   309A      4.691114  
     310A      4.718982   311A      4.742484   312A      4.795956  
     313A      4.826663   314A      4.905314   315A      4.936147  
     316A      4.983924   317A      5.030500   318A      5.052319  
     319A      5.057560   320A      5.075440   321A      5.093701  
     322A      5.104779   323A      5.131434   324A      5.139663  
     325A      5.161595   326A      5.186506   327A      5.223542  
     328A      5.258999   329A      5.319510   330A      5.354974  
     331A      5.384532   332A      5.388285   333A      5.445524  
     334A      5.501600   335A      5.507462   336A      5.516504  
     337A      5.573031   338A      5.609610   339A      5.631495  
     340A      5.671433   341A      5.679581   342A      5.693936  
     343A      5.728775   344A      5.749729   345A      5.788046  
     346A      5.855679   347A      5.889304   348A      5.913749  
     349A      5.932880   350A      5.972681   351A      5.987026  
     352A      5.999134   353A      6.051441   354A      6.101976  
     355A      6.125802   356A      6.145466   357A      6.198900  
     358A      6.221993   359A      6.264786   360A      6.280161  
     361A      6.428724   362A      6.556152   363A      6.712653  
     364A      6.846265   365A      6.924801   366A      7.083432  
     367A      7.159849   368A      7.236145   369A      7.270569  
     370A      7.430930   371A     24.526504   372A     24.855333  
     373A     34.119157   374A     34.188054   375A     34.630146  
     376A     35.398871   377A     35.405244   378A     35.473763  
     379A     43.671992   380A    118.853839  

    Final Occupation by Irrep:
              A 
    DOCC [    33 ]

  Energy converged.

  @DF-RHF Final Energy:  -540.51244309508854

   => Energetics <=

    Nuclear Repulsion Energy =            306.4343062904990234
    One-Electron Energy =               -1457.1304098669515952
    Two-Electron Energy =                 610.1836604813639724
    Total Energy =                       -540.5124430950885426



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:    33.1044      Y:   -29.4682      Z:  -207.8699

  Electronic Dipole Moment: [e a0]
     X:   -34.2800      Y:    31.0879      Z:   215.2672

  Dipole Moment: [e a0]
     X:    -1.1756      Y:     1.6197      Z:     7.3973     Total:     7.6632

  Dipole Moment: [D]
     X:    -2.9881      Y:     4.1168      Z:    18.8020     Total:    19.4780


*** tstop() called on g1 at Wed Mar 13 13:26:37 2019
Module time:
	user time   =     103.70 seconds =       1.73 minutes
	system time =       1.04 seconds =       0.02 minutes
	total time  =         36 seconds =       0.60 minutes
Total time:
	user time   =    8424.79 seconds =     140.41 minutes
	system time =      88.29 seconds =       1.47 minutes
	total time  =       2982 seconds =      49.70 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:26:37 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -540.5124430950885426 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.4527182061546904 [Eh]
	 Opposite-Spin Energy      =      -1.1895571185436919 [Eh]
	 Correlation Energy        =      -1.6422753246983823 [Eh]
	 Total Energy              =    -542.1547184197869456 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.1509060687182301 [Eh]
	 SCS Opposite-Spin Energy  =      -1.4274685422524303 [Eh]
	 SCS Correlation Energy    =      -1.5783746109706605 [Eh]
	 SCS Total Energy          =    -542.0908177060591697 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:26:42 2019
Module time:
	user time   =      13.96 seconds =       0.23 minutes
	system time =       0.45 seconds =       0.01 minutes
	total time  =          5 seconds =       0.08 minutes
Total time:
	user time   =    8438.75 seconds =     140.65 minutes
	system time =      88.74 seconds =       1.48 minutes
	total time  =       2987 seconds =      49.78 minutes

       N-Body: Complex Energy (fragments = (1, 2), basis = (1, 2):  -542.15471841978695)

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

   n-Body     Total Energy [Eh]       I.E. [kcal/mol]      Delta [kcal/mol]
        1     -542.046385482034        0.000000000000        0.000000000000
        2     -542.154718419787      -67.979947602812      -67.979947602812

   => Loading Basis Set <=

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

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

R, E_int [kcal/mol]: 4.4   -67.979948
Molecule: Setting geometry variable R to 4.500000


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

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


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


*** tstart() called on g1
*** at Wed Mar 13 13:26:42 2019


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

   => Loading Basis Set <=

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

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


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

  ==> Geometry <==

    Molecular point group: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09647  B =      0.00616  C =      0.00600 [cm^-1]
  Rotational constants: A =   2891.98624  B =    184.62154  C =    179.78428 [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        136     136       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 2.7787913753E-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:   -30.97061313298053   -3.09706e+01   1.88878e-01 
   @DF-RHF iter   1:  -165.09183473656174   -1.34121e+02   2.11447e-01 
   @DF-RHF iter   2:  -290.16355662865828   -1.25072e+02   1.21901e-01 DIIS
   @DF-RHF iter   3:  -295.15047626951338   -4.98692e+00   2.59273e-02 DIIS
   @DF-RHF iter   4:  -296.67277446963362   -1.52230e+00   6.38752e-03 DIIS
   @DF-RHF iter   5:  -296.72277094067243   -4.99965e-02   1.22652e-03 SOSCF, nmicro = 7
   @DF-RHF iter   6:  -296.72609821840189   -3.32728e-03   2.13038e-05 SOSCF, nmicro = 7
   @DF-RHF iter   7:  -296.72610240510596   -4.18670e-06   5.16310e-08 SOSCF, nmicro = 8
   @DF-RHF iter   8:  -296.72610240512938   -2.34195e-11   1.08735e-12 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.435978     2A     -5.284484     3A     -5.284291  
       4A     -5.284269     5A     -1.978002     6A     -1.977943  
       7A     -1.977920     8A     -1.977717     9A     -1.977717  
      10A     -0.582845    11A     -0.104365    12A     -0.104317  
      13A     -0.103820  

    Virtual:                                                              

      14A      0.188702    15A      0.230863    16A      0.254977  
      17A      0.313184    18A      0.323629    19A      0.354254  
      20A      0.376186    21A      0.420438    22A      0.431298  
      23A      0.493998    24A      0.498757    25A      0.573484  
      26A      0.593066    27A      0.629809    28A      0.637467  
      29A      0.674785    30A      0.692976    31A      0.712813  
      32A      0.738591    33A      0.781244    34A      0.796219  
      35A      0.823149    36A      0.830314    37A      0.857691  
      38A      0.871893    39A      0.881816    40A      0.890721  
      41A      0.890907    42A      0.891292    43A      0.896599  
      44A      0.908390    45A      0.968446    46A      0.995746  
      47A      1.015561    48A      1.084411    49A      1.179068  
      50A      1.202216    51A      1.331154    52A      1.385961  
      53A      1.642782    54A      1.686607    55A      1.757441  
      56A      1.769989    57A      1.829289    58A      1.847836  
      59A      1.875669    60A      1.961374    61A      2.043296  
      62A      2.055740    63A      2.132528    64A      2.139554  
      65A      2.152509    66A      2.188435    67A      2.261154  
      68A      2.277923    69A      2.294260    70A      2.307120  
      71A      2.314682    72A      2.359097    73A      2.372143  
      74A      2.428621    75A      2.436240    76A      2.443402  
      77A      2.487669    78A      2.531833    79A      2.560591  
      80A      2.677675    81A      2.728484    82A      2.747041  
      83A      2.788764    84A      2.808276    85A      2.932764  
      86A      2.946477    87A      2.950688    88A      3.022998  
      89A      3.055283    90A      3.137770    91A      3.220695  
      92A      3.227589    93A      3.249436    94A      3.311395  
      95A      3.345470    96A      3.454097    97A      3.530745  
      98A      3.556909    99A      3.599480   100A      3.681006  
     101A      3.984065   102A      4.006107   103A      4.027070  
     104A      4.091180   105A      4.139605   106A      4.167484  
     107A      4.193101   108A      4.317819   109A      4.340499  
     110A      4.353003   111A      4.441096   112A      4.454035  
     113A      4.471569   114A      4.529619   115A      4.699047  
     116A      4.845001   117A      4.957526   118A      5.080938  
     119A      5.120048   120A      5.281607   121A      5.309408  
     122A      5.497242   123A      5.917410   124A      6.268367  
     125A      6.282998   126A      6.385229   127A      6.421152  
     128A     19.429187   129A     19.435198   130A     19.470740  
     131A     19.532316   132A     19.777316   133A     26.766057  
     134A     26.905541   135A     26.995194   136A     56.649008  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.72610240512938

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -525.3048716396651798
    Two-Electron Energy =                 228.5787692345357982
    Total Energy =                       -296.7261024051293816


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
      Gh(C)           0.000000000000     0.513942000000     0.000000000000    12.000000000000
      Gh(N)           0.628754000000     1.703580000000     0.000000000000    14.003074004780
      Gh(H)           0.109407000000     2.571793000000     0.000000000000     1.007825032070
      Gh(H)           1.638743000000     1.762759000000     0.000000000000     1.007825032070
      Gh(N)          -1.342220000000     0.473050000000     0.000000000000    14.003074004780
      Gh(H)          -1.890262000000     1.323784000000     0.000000000000     1.007825032070
      Gh(H)          -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
      Gh(N)           0.700723000000    -0.623756000000     0.000000000000    14.003074004780
      Gh(H)           1.712010000000    -0.555355000000     0.000000000000     1.007825032070
      Gh(C)           0.085273000000    -1.957243000000     0.000000000000    12.000000000000
      Gh(H)           0.892679000000    -2.697454000000     0.000000000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
      Gh(H)          -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09647  B =      0.00616  C =      0.00600 [cm^-1]
  Rotational constants: A =   2891.98624  B =    184.62154  C =    179.78428 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3696798363E-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:  -296.73053549621704   -2.96731e+02   9.21004e-04 
   @DF-RHF iter   1:  -296.74247006850919   -1.19346e-02   1.20584e-04 
   @DF-RHF iter   2:  -296.74348042467693   -1.01036e-03   3.62257e-05 DIIS
   @DF-RHF iter   3:  -296.74361099263780   -1.30568e-04   7.29808e-06 DIIS
   @DF-RHF iter   4:  -296.74361400505228   -3.01241e-06   2.44093e-06 SOSCF, nmicro = 8
   @DF-RHF iter   5:  -296.74361437492735   -3.69875e-07   1.35356e-09 SOSCF, nmicro = 9
   @DF-RHF iter   6:  -296.74361437492837   -1.02318e-12   1.60422e-14 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A     -7.464690     2A     -5.312875     3A     -5.312874  
       4A     -5.312874     5A     -2.006775     6A     -2.006773  
       7A     -2.006773     8A     -2.006770     9A     -2.006770  
      10A     -0.607748    11A     -0.126139    12A     -0.126133  
      13A     -0.126101  

    Virtual:                                                              

      14A      0.130526    15A      0.158070    16A      0.170655  
      17A      0.181084    18A      0.188369    19A      0.192812  
      20A      0.201843    21A      0.215624    22A      0.221283  
      23A      0.249708    24A      0.259127    25A      0.272703  
      26A      0.282386    27A      0.288743    28A      0.292846  
      29A      0.310468    30A      0.322065    31A      0.324895  
      32A      0.332261    33A      0.340993    34A      0.349044  
      35A      0.356219    36A      0.361478    37A      0.367152  
      38A      0.376372    39A      0.382996    40A      0.391659  
      41A      0.397902    42A      0.409564    43A      0.413944  
      44A      0.418992    45A      0.426603    46A      0.430961  
      47A      0.437601    48A      0.448004    49A      0.456207  
      50A      0.463543    51A      0.470870    52A      0.475372  
      53A      0.484638    54A      0.494864    55A      0.508345  
      56A      0.519379    57A      0.528154    58A      0.544214  
      59A      0.552291    60A      0.553525    61A      0.559574  
      62A      0.570610    63A      0.572647    64A      0.585804  
      65A      0.587109    66A      0.588372    67A      0.602317  
      68A      0.607994    69A      0.614169    70A      0.623777  
      71A      0.644997    72A      0.656251    73A      0.672819  
      74A      0.679374    75A      0.694273    76A      0.703944  
      77A      0.711493    78A      0.718833    79A      0.722850  
      80A      0.724097    81A      0.731707    82A      0.739203  
      83A      0.749409    84A      0.753178    85A      0.766219  
      86A      0.770700    87A      0.781701    88A      0.786245  
      89A      0.792411    90A      0.798382    91A      0.804347  
      92A      0.821707    93A      0.829827    94A      0.839501  
      95A      0.860101    96A      0.876879    97A      0.879310  
      98A      0.887810    99A      0.900273   100A      0.912805  
     101A      0.920582   102A      0.930719   103A      0.940812  
     104A      0.969642   105A      0.974758   106A      1.009327  
     107A      1.017473   108A      1.036243   109A      1.048522  
     110A      1.077137   111A      1.092595   112A      1.098338  
     113A      1.144354   114A      1.171109   115A      1.204099  
     116A      1.254307   117A      1.325387   118A      1.352488  
     119A      1.365107   120A      1.384393   121A      1.387096  
     122A      1.387315   123A      1.389671   124A      1.398023  
     125A      1.399145   126A      1.403884   127A      1.413144  
     128A      1.416615   129A      1.428092   130A      1.449003  
     131A      1.468637   132A      1.481817   133A      1.486011  
     134A      1.494885   135A      1.505738   136A      1.512594  
     137A      1.530762   138A      1.534209   139A      1.538028  
     140A      1.552417   141A      1.585861   142A      1.592559  
     143A      1.606562   144A      1.613608   145A      1.635657  
     146A      1.647998   147A      1.655722   148A      1.666666  
     149A      1.686413   150A      1.690851   151A      1.703664  
     152A      1.707715   153A      1.720142   154A      1.723414  
     155A      1.727815   156A      1.731299   157A      1.738621  
     158A      1.749165   159A      1.774348   160A      1.784547  
     161A      1.827333   162A      1.846496   163A      1.849605  
     164A      1.865760   165A      1.881086   166A      1.895608  
     167A      1.905285   168A      1.915281   169A      1.938581  
     170A      1.951243   171A      1.956790   172A      2.032461  
     173A      2.035079   174A      2.044490   175A      2.051678  
     176A      2.058267   177A      2.077025   178A      2.105577  
     179A      2.135809   180A      2.165918   181A      2.174390  
     182A      2.187724   183A      2.233104   184A      2.243451  
     185A      2.269668   186A      2.283758   187A      2.387815  
     188A      2.408589   189A      2.480408   190A      2.488560  
     191A      2.490615   192A      2.515611   193A      2.571117  
     194A      2.598285   195A      2.615535   196A      2.696358  
     197A      2.721013   198A      2.788059   199A      2.799824  
     200A      2.890905   201A      2.957620   202A      3.001320  
     203A      3.150461   204A      3.190913   205A      3.214850  
     206A      3.324797   207A      3.343864   208A      3.547776  
     209A      3.606975   210A      3.743018   211A      3.749022  
     212A      3.749491   213A      3.749804   214A      3.753245  
     215A      3.755214   216A      3.759511   217A      3.763266  
     218A      3.770633   219A      3.823159   220A      3.870145  
     221A      3.920608   222A      3.942424   223A      3.946756  
     224A      3.969175   225A      3.980885   226A      4.009384  
     227A      4.032221   228A      4.050015   229A      4.102979  
     230A      4.131459   231A      4.144670   232A      4.158834  
     233A      4.167876   234A      4.218364   235A      4.242798  
     236A      4.302031   237A      4.302873   238A      4.333746  
     239A      4.341620   240A      4.362307   241A      4.410290  
     242A      4.425432   243A      4.468259   244A      4.469827  
     245A      4.494698   246A      4.515818   247A      4.551962  
     248A      4.583264   249A      4.587297   250A      4.643013  
     251A      4.669049   252A      4.693802   253A      4.696294  
     254A      4.703474   255A      4.720895   256A      4.733541  
     257A      4.755194   258A      4.769297   259A      4.781240  
     260A      4.800753   261A      4.811678   262A      4.829207  
     263A      4.846706   264A      4.881787   265A      4.882986  
     266A      4.887534   267A      4.892504   268A      4.918045  
     269A      4.934523   270A      4.940581   271A      4.946867  
     272A      4.952634   273A      4.960633   274A      4.968646  
     275A      4.979279   276A      4.982997   277A      5.016584  
     278A      5.025237   279A      5.041460   280A      5.056084  
     281A      5.068164   282A      5.095062   283A      5.117158  
     284A      5.133263   285A      5.143933   286A      5.193672  
     287A      5.202646   288A      5.232541   289A      5.281471  
     290A      5.285647   291A      5.328662   292A      5.355553  
     293A      5.374253   294A      5.404945   295A      5.482321  
     296A      5.502828   297A      5.534157   298A      5.556365  
     299A      5.583719   300A      5.600882   301A      5.654041  
     302A      5.731876   303A      5.830716   304A      5.883562  
     305A      5.906236   306A      5.954440   307A      5.979826  
     308A      6.035494   309A      6.099967   310A      6.146816  
     311A      6.255686   312A      6.262596   313A      6.286258  
     314A      6.371302   315A      6.404956   316A      6.418662  
     317A      6.493523   318A      6.518522   319A      6.532524  
     320A      6.568578   321A      6.596116   322A      6.643799  
     323A      6.677798   324A      6.804939   325A      6.806304  
     326A      6.844458   327A      6.852516   328A      6.988604  
     329A      7.029135   330A      7.126922   331A      7.173477  
     332A      7.186404   333A      7.277320   334A      7.349144  
     335A      7.350975   336A      7.401557   337A      7.437094  
     338A      7.462897   339A      7.493850   340A      7.509282  
     341A      7.585091   342A      7.611466   343A      7.641710  
     344A      7.719140   345A      7.816179   346A      7.884736  
     347A      7.966147   348A      7.978913   349A      8.014833  
     350A      8.099618   351A      8.151398   352A      8.219104  
     353A      8.385013   354A      8.418748   355A      8.723198  
     356A      8.771699   357A      8.864752   358A      8.905899  
     359A      8.977066   360A      9.474504   361A      9.508865  
     362A      9.560466   363A      9.636872   364A      9.848434  
     365A      9.888322   366A     11.545910   367A     11.721432  
     368A     14.990452   369A     15.032154   370A     15.392862  
     371A     35.503927   372A     35.509321   373A     35.570785  
     374A     43.770550   375A     67.423752   376A     67.625203  
     377A     94.732364   378A     94.813365   379A     95.273144  
     380A    118.957789  

    Final Occupation by Irrep:
              A 
    DOCC [    13 ]

  Energy converged.

  @DF-RHF Final Energy:  -296.74361437492837

   => Energetics <=

    Nuclear Repulsion Energy =              0.0000000000000000
    One-Electron Energy =                -524.6406409898966103
    Two-Electron Energy =                 227.8970266149682686
    Total Energy =                       -296.7436143749283701



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:    33.1044      Y:   -29.4682      Z:  -212.5942

  Electronic Dipole Moment: [e a0]
     X:   -34.4287      Y:    30.6472      Z:   221.1005

  Dipole Moment: [e a0]
     X:    -1.3243      Y:     1.1790      Z:     8.5063     Total:     8.6891

  Dipole Moment: [D]
     X:    -3.3661      Y:     2.9967      Z:    21.6209     Total:    22.0856


*** tstop() called on g1 at Wed Mar 13 13:27:12 2019
Module time:
	user time   =      79.48 seconds =       1.32 minutes
	system time =       0.55 seconds =       0.01 minutes
	total time  =         30 seconds =       0.50 minutes
Total time:
	user time   =    8518.65 seconds =     141.98 minutes
	system time =      89.29 seconds =       1.49 minutes
	total time  =       3017 seconds =      50.28 minutes

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


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -296.7436143749283701 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2118380108124508 [Eh]
	 Opposite-Spin Energy      =      -0.3807243539903092 [Eh]
	 Correlation Energy        =      -0.5925623648027600 [Eh]
	 Total Energy              =    -297.3361767397311155 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0706126702708169 [Eh]
	 SCS Opposite-Spin Energy  =      -0.4568692247883710 [Eh]
	 SCS Correlation Energy    =      -0.5274818950591880 [Eh]
	 SCS Total Energy          =    -297.2710962699875381 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:27:16 2019
Module time:
	user time   =       9.50 seconds =       0.16 minutes
	system time =       0.26 seconds =       0.00 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8528.16 seconds =     142.14 minutes
	system time =      89.55 seconds =       1.49 minutes
	total time  =       3021 seconds =      50.35 minutes

       N-Body: Complex Energy (fragments = (2,), basis = (1, 2):  -297.33617673973112)

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


*** tstart() called on g1
*** at Wed Mar 13 13:27:16 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -4.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09647  B =      0.00616  C =      0.00600 [cm^-1]
  Rotational constants: A =   2891.98624  B =    184.62154  C =    179.78428 [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        136     136       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 2.7787913753E-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:  -241.09127155870053   -2.41091e+02   6.44814e-02 
   @DF-RHF iter   1:  -243.22967039482447   -2.13840e+00   8.12869e-03 
   @DF-RHF iter   2:  -243.36113582833582   -1.31465e-01   3.33494e-03 DIIS
   @DF-RHF iter   3:  -243.38504018016056   -2.39044e-02   7.94876e-04 DIIS
   @DF-RHF iter   4:  -243.38730886384619   -2.26868e-03   1.99409e-04 SOSCF, nmicro = 9
   @DF-RHF iter   5:  -243.38748523350858   -1.76370e-04   6.47004e-07 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.38748523535037   -1.84178e-09   3.54652e-11 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.793894     2A    -15.792278     3A    -15.792020  
       4A    -11.601163     5A    -11.447521     6A     -1.525534  
       7A     -1.389914     8A     -1.375776     9A     -1.136125  
      10A     -1.037917    11A     -0.980008    12A     -0.940696  
      13A     -0.865235    14A     -0.861633    15A     -0.828010  
      16A     -0.801350    17A     -0.746828    18A     -0.727914  
      19A     -0.623893    20A     -0.594464  

    Virtual:                                                              

      21A     -0.015876    22A      0.005764    23A      0.021090  
      24A      0.026027    25A      0.051693    26A      0.058347  
      27A      0.082884    28A      0.112233    29A      0.114958  
      30A      0.120285    31A      0.153291    32A      0.160280  
      33A      0.174445    34A      0.192586    35A      0.232530  
      36A      0.314291    37A      0.324657    38A      0.369320  
      39A      0.477485    40A      0.497000    41A      0.519365  
      42A      0.535795    43A      0.546220    44A      0.564808  
      45A      0.574527    46A      0.698106    47A      0.701592  
      48A      0.723934    49A      0.725020    50A      0.742944  
      51A      0.775757    52A      0.787584    53A      0.817406  
      54A      0.837283    55A      0.860333    56A      0.880824  
      57A      0.897170    58A      0.926479    59A      0.934046  
      60A      0.944006    61A      0.976471    62A      0.977757  
      63A      0.978013    64A      0.981298    65A      0.981470  
      66A      1.080116    67A      1.082789    68A      1.090941  
      69A      1.109596    70A      1.121494    71A      1.201519  
      72A      1.219657    73A      1.288624    74A      1.296620  
      75A      1.300395    76A      1.378093    77A      1.397802  
      78A      1.406423    79A      1.438771    80A      1.515270  
      81A      1.618440    82A      1.666690    83A      1.743731  
      84A      1.785170    85A      1.851547    86A      1.884041  
      87A      1.891756    88A      1.927449    89A      1.939959  
      90A      1.952055    91A      1.976206    92A      2.001463  
      93A      2.013867    94A      2.067173    95A      2.093548  
      96A      2.106978    97A      2.165029    98A      2.269898  
      99A      2.330945   100A      2.414715   101A      2.423772  
     102A      2.430806   103A      2.501082   104A      2.561543  
     105A      2.595817   106A      2.629540   107A      2.652765  
     108A      2.686299   109A      2.778239   110A      2.802115  
     111A      2.927583   112A      2.972816   113A      3.067605  
     114A      3.115748   115A      3.139903   116A      3.164616  
     117A      3.183038   118A      3.257402   119A      3.337914  
     120A      3.386040   121A      3.419380   122A      3.808538  
     123A      3.872710   124A      7.729309   125A      7.731938  
     126A      7.746734   127A      9.152080   128A     10.159973  
     129A     10.160147   130A     10.160162   131A     10.160531  
     132A     10.161632   133A     53.946777   134A     53.957375  
     135A     54.018329   136A    128.344448  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.38748523535037

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -701.9366838769373089
    Two-Electron Energy =                 266.1061667572595866
    Total Energy =                       -243.3874852353503684


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

   => Loading Basis Set <=

    Name: ANONYMOUS186E73CA
    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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
      Gh(I)           0.700723000000    -0.623756000000    -4.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09647  B =      0.00616  C =      0.00600 [cm^-1]
  Rotational constants: A =   2891.98624  B =    184.62154  C =    179.78428 [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: ANONYMOUS186E73CA
    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: ANONYMOUS186E73CA
    Number of shells: 4
    Number of ECP primitives: 29
    Number of ECP core electrons: 28
    Max angular momentum: 3

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA AUX)
    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 ANONYMOUS186E73CA

  ==> Pre-Iterations <==

   -------------------------------------------------------
    Irrep   Nso     Nmo     Nalpha   Nbeta   Ndocc  Nsocc
   -------------------------------------------------------
     A        380     380       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: (ANONYMOUS186E73CA 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 1.3696798363E-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:  -243.52221481205819   -2.43522e+02   1.00042e-02 
   @DF-RHF iter   1:  -243.66292579743069   -1.40711e-01   3.16432e-04 
   @DF-RHF iter   2:  -243.66386023410229   -9.34437e-04   5.61151e-05 DIIS
   @DF-RHF iter   3:  -243.66392391026884   -6.36762e-05   2.07250e-05 DIIS
   @DF-RHF iter   4:  -243.66393341254917   -9.50228e-06   5.30998e-06 SOSCF, nmicro = 10
   @DF-RHF iter   5:  -243.66393443463596   -1.02209e-06   1.16895e-09 SOSCF, nmicro = 10
   @DF-RHF iter   6:  -243.66393443463610   -1.42109e-13   4.98642e-13 SOSCF, nmicro = conv

  ==> Post-Iterations <==

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

    Doubly Occupied:                                                      

       1A    -15.789529     2A    -15.789449     3A    -15.787262  
       4A    -11.595760     5A    -11.440126     6A     -1.535230  
       7A     -1.400489     8A     -1.387170     9A     -1.142989  
      10A     -1.042018    11A     -0.976986    12A     -0.938369  
      13A     -0.861722    14A     -0.858999    15A     -0.826255  
      16A     -0.797610    17A     -0.745563    18A     -0.727196  
      19A     -0.622297    20A     -0.592877  

    Virtual:                                                              

      21A     -0.082519    22A     -0.057968    23A     -0.053671  
      24A     -0.040744    25A     -0.027799    26A     -0.023487  
      27A     -0.022784    28A     -0.015477    29A     -0.009041  
      30A     -0.004237    31A     -0.002440    32A      0.036545  
      33A      0.043489    34A      0.047369    35A      0.052951  
      36A      0.058800    37A      0.063577    38A      0.070389  
      39A      0.079288    40A      0.086685    41A      0.093945  
      42A      0.103117    43A      0.109582    44A      0.118812  
      45A      0.126719    46A      0.129643    47A      0.133466  
      48A      0.139818    49A      0.146642    50A      0.156880  
      51A      0.161626    52A      0.169555    53A      0.172846  
      54A      0.175844    55A      0.182954    56A      0.191111  
      57A      0.192541    58A      0.194779    59A      0.204502  
      60A      0.209126    61A      0.225590    62A      0.230172  
      63A      0.235053    64A      0.246504    65A      0.259125  
      66A      0.263026    67A      0.269882    68A      0.277420  
      69A      0.280091    70A      0.289283    71A      0.298182  
      72A      0.304666    73A      0.309068    74A      0.317702  
      75A      0.322609    76A      0.325471    77A      0.332201  
      78A      0.343141    79A      0.349434    80A      0.371579  
      81A      0.376144    82A      0.389878    83A      0.401399  
      84A      0.405477    85A      0.406524    86A      0.414703  
      87A      0.422700    88A      0.428050    89A      0.431582  
      90A      0.441317    91A      0.455013    92A      0.467470  
      93A      0.472431    94A      0.480910    95A      0.512707  
      96A      0.519166    97A      0.531669    98A      0.545118  
      99A      0.554960   100A      0.565309   101A      0.578631  
     102A      0.593800   103A      0.596347   104A      0.603212  
     105A      0.618396   106A      0.619928   107A      0.623620  
     108A      0.636187   109A      0.642290   110A      0.654658  
     111A      0.659985   112A      0.668076   113A      0.680589  
     114A      0.705971   115A      0.714324   116A      0.721435  
     117A      0.733411   118A      0.758778   119A      0.761595  
     120A      0.774458   121A      0.780928   122A      0.783455  
     123A      0.804204   124A      0.813888   125A      0.821532  
     126A      0.838320   127A      0.868929   128A      0.878803  
     129A      0.914746   130A      0.934250   131A      0.944361  
     132A      0.960675   133A      0.974008   134A      0.976207  
     135A      0.998896   136A      1.002451   137A      1.015318  
     138A      1.033854   139A      1.058086   140A      1.064003  
     141A      1.069953   142A      1.094124   143A      1.121381  
     144A      1.125921   145A      1.130453   146A      1.166158  
     147A      1.173552   148A      1.180627   149A      1.198505  
     150A      1.220297   151A      1.232858   152A      1.249939  
     153A      1.284148   154A      1.291661   155A      1.300389  
     156A      1.334537   157A      1.367300   158A      1.375089  
     159A      1.378598   160A      1.409215   161A      1.435276  
     162A      1.457490   163A      1.491891   164A      1.505637  
     165A      1.519121   166A      1.549707   167A      1.571507  
     168A      1.597696   169A      1.619359   170A      1.633802  
     171A      1.643526   172A      1.665225   173A      1.682378  
     174A      1.720108   175A      1.732128   176A      1.838384  
     177A      1.847567   178A      1.863291   179A      1.871171  
     180A      1.871751   181A      1.872461   182A      1.875147  
     183A      1.880357   184A      1.888680   185A      1.899831  
     186A      1.907053   187A      1.917856   188A      1.930789  
     189A      1.938400   190A      1.953008   191A      1.982936  
     192A      1.990690   193A      2.005947   194A      2.033522  
     195A      2.039296   196A      2.097939   197A      2.202276  
     198A      2.209143   199A      2.210621   200A      2.228411  
     201A      2.238078   202A      2.248803   203A      2.280650  
     204A      2.303865   205A      2.384380   206A      2.419182  
     207A      2.440278   208A      2.528493   209A      2.589990  
     210A      2.613725   211A      2.634102   212A      2.709278  
     213A      2.741276   214A      2.799235   215A      2.825475  
     216A      2.878243   217A      2.897249   218A      2.908276  
     219A      2.932966   220A      2.978568   221A      3.003110  
     222A      3.007429   223A      3.031145   224A      3.042942  
     225A      3.062116   226A      3.067510   227A      3.142912  
     228A      3.164500   229A      3.167063   230A      3.198162  
     231A      3.212721   232A      3.233773   233A      3.260735  
     234A      3.277311   235A      3.283370   236A      3.288676  
     237A      3.300558   238A      3.301845   239A      3.326935  
     240A      3.333345   241A      3.354229   242A      3.363402  
     243A      3.417054   244A      3.426908   245A      3.462896  
     246A      3.491190   247A      3.523139   248A      3.545835  
     249A      3.565037   250A      3.592524   251A      3.594231  
     252A      3.632290   253A      3.640193   254A      3.659811  
     255A      3.664621   256A      3.691447   257A      3.740425  
     258A      3.742368   259A      3.799876   260A      3.823577  
     261A      3.877876   262A      3.907083   263A      3.932155  
     264A      3.940055   265A      3.944241   266A      4.021252  
     267A      4.033812   268A      4.048920   269A      4.049878  
     270A      4.091436   271A      4.117462   272A      4.128206  
     273A      4.154060   274A      4.183605   275A      4.204758  
     276A      4.208686   277A      4.218541   278A      4.221963  
     279A      4.237099   280A      4.242643   281A      4.272574  
     282A      4.295702   283A      4.306207   284A      4.348132  
     285A      4.355581   286A      4.390258   287A      4.428833  
     288A      4.432168   289A      4.462216   290A      4.466698  
     291A      4.505757   292A      4.531430   293A      4.560692  
     294A      4.577905   295A      4.605175   296A      4.627581  
     297A      4.680583   298A      4.714531   299A      4.822849  
     300A      4.869500   301A      4.917503   302A      4.941665  
     303A      4.945312   304A      4.963281   305A      4.981612  
     306A      4.991478   307A      5.017135   308A      5.027212  
     309A      5.044448   310A      5.074245   311A      5.110781  
     312A      5.144549   313A      5.203201   314A      5.242533  
     315A      5.271566   316A      5.272980   317A      5.333667  
     318A      5.387260   319A      5.393402   320A      5.401847  
     321A      5.457834   322A      5.496182   323A      5.516204  
     324A      5.557019   325A      5.567005   326A      5.576656  
     327A      5.612322   328A      5.634347   329A      5.673413  
     330A      5.744438   331A      5.775269   332A      5.801592  
     333A      5.819460   334A      5.856709   335A      5.871915  
     336A      5.885497   337A      5.940114   338A      5.987186  
     339A      6.013235   340A      6.032735   341A      6.085528  
     342A      6.107351   343A      6.149877   344A      6.169793  
     345A      6.316202   346A      6.441418   347A      6.599883  
     348A      6.734346   349A      6.813582   350A      6.971638  
     351A      7.048683   352A      7.123462   353A      7.159997  
     354A      7.318648   355A     10.042901   356A     10.050042  
     357A     10.094142   358A     10.094156   359A     10.095272  
     360A     10.095997   361A     10.099164   362A     10.101830  
     363A     10.106734   364A     10.133787   365A     12.575465  
     366A     12.576290   367A     12.594095   368A     12.608473  
     369A     12.629656   370A     16.946785   371A     24.412737  
     372A     24.738847   373A     34.007838   374A     34.072538  
     375A     34.516810   376A     84.034060   377A     84.040376  
     378A     84.112124   379A     88.131351   380A    288.926995  

    Final Occupation by Irrep:
              A 
    DOCC [    20 ]

  Energy converged.

  @DF-RHF Final Energy:  -243.66393443463610

   => Energetics <=

    Nuclear Repulsion Energy =            192.4430318843273540
    One-Electron Energy =                -702.4981382991854844
    Two-Electron Energy =                 266.3911719802219977
    Total Energy =                       -243.6639344346361327



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:     0.0003

  Dipole Moment: [e a0]
     X:     0.0097      Y:     0.5628      Z:     0.0003     Total:     0.5629

  Dipole Moment: [D]
     X:     0.0247      Y:     1.4305      Z:     0.0007     Total:     1.4307


*** tstop() called on g1 at Wed Mar 13 13:27:48 2019
Module time:
	user time   =      86.98 seconds =       1.45 minutes
	system time =       0.77 seconds =       0.01 minutes
	total time  =         32 seconds =       0.53 minutes
Total time:
	user time   =    8615.15 seconds =     143.59 minutes
	system time =      90.32 seconds =       1.51 minutes
	total time  =       3053 seconds =      50.88 minutes

*** tstart() called on g1
*** at Wed Mar 13 13:27:48 2019


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

   => Loading Basis Set <=

    Name: (ANONYMOUS186E73CA 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: (ANONYMOUS186E73CA 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          =    -243.6639344346361042 [Eh]
	 Singles Energy            =      -0.0000000000000000 [Eh]
	 Same-Spin Energy          =      -0.2392982136063051 [Eh]
	 Opposite-Spin Energy      =      -0.8067876244481667 [Eh]
	 Correlation Energy        =      -1.0460858380544718 [Eh]
	 Total Energy              =    -244.7100202726905707 [Eh]
	-----------------------------------------------------------
	 ================> DF-SCS-MP2 Energies <================== 
	-----------------------------------------------------------
	 SCS Same-Spin Scale       =       0.3333333333333333 [-]
	 SCS Opposite-Spin Scale   =       1.2000000000000000 [-]
	 SCS Same-Spin Energy      =      -0.0797660712021017 [Eh]
	 SCS Opposite-Spin Energy  =      -0.9681451493377999 [Eh]
	 SCS Correlation Energy    =      -1.0479112205399017 [Eh]
	 SCS Total Energy          =    -244.7118456551760062 [Eh]
	-----------------------------------------------------------


*** tstop() called on g1 at Wed Mar 13 13:27:52 2019
Module time:
	user time   =      10.53 seconds =       0.18 minutes
	system time =       0.36 seconds =       0.01 minutes
	total time  =          4 seconds =       0.07 minutes
Total time:
	user time   =    8625.68 seconds =     143.76 minutes
	system time =      90.68 seconds =       1.51 minutes
	total time  =       3057 seconds =      50.95 minutes

       N-Body: Complex Energy (fragments = (1,), basis = (1, 2):  -244.71002027269057)

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


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


*** tstart() called on g1
*** at Wed Mar 13 13:27:52 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: c1
    Full point group: C1

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

       Center              X                  Y                   Z               Mass       
    ------------   -----------------  -----------------  -----------------  -----------------
         C            0.000000000000     0.513942000000     0.000000000000    12.000000000000
         N            0.628754000000     1.703580000000     0.000000000000    14.003074004780
         H            0.109407000000     2.571793000000     0.000000000000     1.007825032070
         H            1.638743000000     1.762759000000     0.000000000000     1.007825032070
         N           -1.342220000000     0.473050000000     0.000000000000    14.003074004780
         H           -1.890262000000     1.323784000000     0.000000000000     1.007825032070
         H           -1.839824000000    -0.407373000000     0.000000000000     1.007825032070
         N            0.700723000000    -0.623756000000     0.000000000000    14.003074004780
         H            1.712010000000    -0.555355000000     0.000000000000     1.007825032070
         C            0.085273000000    -1.957243000000     0.000000000000    12.000000000000
         H            0.892679000000    -2.697454000000     0.000000000000     1.007825032070
         H           -0.522596000000    -2.104233000000     0.905528000000     1.007825032070
         H           -0.522596000000    -2.104233000000    -0.905528000000     1.007825032070
         I            0.700723000000    -0.623756000000    -4.500000000000   126.904472681000

  Running in c1 symmetry.

  Rotational constants: A =      0.09647  B =      0.00616  C =      0.00600 [cm^-1]
  Rotational constants: A =   2891.98624  B =    184.62154  C =    179.78428 [MHz]
  Nuclear repulsion =  304.240444716103184

  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        136     136       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 2.7787913753E-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:  -288.41630328364681   -2.88416e+02   1.94049e-01 
   @DF-RHF iter   1:  -426.71583591058993   -1.38300e+02   1.93880e-01 
   @DF-RHF iter   2:  -432.65226478530349   -5.93643e+00   1.61035e-01 DIIS
   @DF-RHF iter   3:  -505.84930448613511   -7.31970e+01   8.89939e-02 DIIS
   @DF-RHF iter   4:  -442.78008701855771    6.30692e+01   6.67431e-02 DIIS
   @DF-RHF iter   5:  -394.87430885242861    4.79058e+01   1.19853e-01 DIIS
   @DF-RHF iter   6:  -394.91900683941168   -4.46980e-02   1.19789e-01 DIIS
   @DF-RHF iter   7:  -395.13174754133723   -2.12741e-01   1.19579e-01 DIIS
   @DF-RHF iter   8:  -394.69107985268874    4.40668e-01   1.19821e-01 DIIS
   @DF-RHF iter   9:  -395.71929171858301   -1.02821e+00   1.18632e-01 DIIS
   @DF-RHF iter  10:  -395.62128180284651    9.80099e-02   1.18656e-01 DIIS
   @DF-RHF iter  11:  -397.56873964598213   -1.94746e+00   1.16601e-01 DIIS
   @DF-RHF iter  12:  -396.14853769869512    1.42020e+00   1.17658e-01 DIIS
   @DF-RHF iter  13:  -401.43406573788809   -5.28553e+00   1.11369e-01 DIIS
   @DF-RHF iter  14:  -401.77466771331387   -3.40602e-01   1.11098e-01 DIIS
   @DF-RHF iter  15:  -401.06789341155809    7.06774e-01   1.11985e-01 DIIS
   @DF-RHF iter  16:  -401.02199395014941    4.58995e-02   1.12007e-01 DIIS
   @DF-RHF iter  17:  -401.19066312597801   -1.68669e-01   1.11807e-01 DIIS
   @DF-RHF iter  18:  -401.12015733591500    7.05058e-02   1.11882e-01 DIIS
   @DF-RHF iter  19:  -400.87794093320883    2.42216e-01   1.12088e-01 DIIS
   @DF-RHF iter  20:  -400.55843885231900    3.19502e-01   1.12618e-01 DIIS
   @DF-RHF iter  21:  -400.86338309972666   -3.04944e-01   1.12250e-01 DIIS
   @DF-RHF iter  22:  -400.57865940835154    2.84724e-01   1.12622e-01 DIIS
   @DF-RHF iter  23:  -400.85250488208970   -2.73845e-01   1.12269e-01 DIIS
   @DF-RHF iter  24:  -400.66622808769290    1.86277e-01   1.12510e-01 DIIS
   @DF-RHF iter  25:  -400.77428811281516   -1.08060e-01   1.12375e-01 DIIS
   @DF-RHF iter  26:  -400.81182775146453   -3.75396e-02   1.12320e-01 DIIS
   @DF-RHF iter  27:  -400.63486788962496    1.76960e-01   1.12554e-01 DIIS
   @DF-RHF iter  28:  -400.89159044895479   -2.56723e-01   1.12213e-01 DIIS
   @DF-RHF iter  29:  -400.54561346821600    3.45977e-01   1.12664e-01 DIIS
   @DF-RHF iter  30:  -400.88087668628049   -3.35263e-01   1.12229e-01 DIIS
   @DF-RHF iter  31:  -400.59944941750325    2.81427e-01   1.12596e-01 DIIS
   @DF-RHF iter  32:  -400.82838688552562   -2.28937e-01   1.12302e-01 DIIS
   @DF-RHF iter  33:  -400.72142634544116    1.06961e-01   1.12439e-01 DIIS
   @DF-RHF iter  34:  -400.72352103429819   -2.09469e-03   1.12442e-01 DIIS
   @DF-RHF iter  35:  -400.86606887152345   -1.42548e-01   1.12247e-01 DIIS
   @DF-RHF iter  36:  -400.56546049195566    3.00608e-01   1.12640e-01 DIIS
   @DF-RHF iter  37:  -400.88961359795536   -3.24153e-01   1.12217e-01 DIIS
   @DF-RHF iter  38:  -400.57109135304387    3.18522e-01   1.12632e-01 DIIS
   @DF-RHF iter  39:  -400.85551496376206   -2.84424e-01   1.12265e-01 DIIS
   @DF-RHF iter  40:  -400.66105878941005    1.94456e-01   1.12517e-01 DIIS
   @DF-RHF iter  41:  -400.77741764096265   -1.16359e-01   1.12371e-01 DIIS
   @DF-RHF iter  42:  -400.80916069969970   -3.17431e-02   1.12323e-01 DIIS
   @DF-RHF iter  43:  -400.63661340501676    1.72547e-01   1.12552e-01 DIIS
   @DF-RHF iter  44:  -400.89278029628321   -2.56167e-01   1.12212e-01 DIIS
   @DF-RHF iter  45:  -400.54171835198042    3.51062e-01   1.12669e-01 DIIS
   @DF-RHF iter  46:  -400.88288345006214   -3.41165e-01   1.12226e-01 DIIS
   @DF-RHF iter  47:  -400.59483375057528    2.88050e-01   1.12602e-01 DIIS
   @DF-RHF iter  48:  -400.83166399322488   -2.36830e-01   1.12298e-01 DIIS
   @DF-RHF iter  49:  -400.71486057770039    1.16803e-01   1.12448e-01 DIIS
   @DF-RHF iter  50:  -400.72909789499215   -1.42373e-02   1.12435e-01 DIIS
   @DF-RHF iter  51:  -400.86218890077873   -1.33091e-01   1.12252e-01 DIIS
   @DF-RHF iter  52:  -400.57033993869095    2.91849e-01   1.12634e-01 DIIS
   @DF-RHF iter  53:  -400.89015794999182   -3.19818e-01   1.12216e-01 DIIS
   @DF-RHF iter  54:  -400.56841200456881    3.21746e-01   1.12635e-01 DIIS
   @DF-RHF iter  55:  -400.85828650588246   -2.89875e-01   1.12261e-01 DIIS
   @DF-RHF iter  56:  -400.65448195194705    2.03805e-01   1.12526e-01 DIIS
   @DF-RHF iter  57:  -400.78307795193035   -1.28596e-01   1.12364e-01 DIIS
   @DF-RHF iter  58:  -400.80101442761548   -1.79365e-02   1.12334e-01 DIIS
   @DF-RHF iter  59:  -400.64567247237341    1.55342e-01   1.12541e-01 DIIS
   @DF-RHF iter  60:  -400.89232358230595   -2.46651e-01   1.12212e-01 DIIS
   @DF-RHF iter  61:  -400.53967231520522    3.52651e-01   1.12671e-01 DIIS
   @DF-RHF iter  62:  -400.88463563022106   -3.44963e-01   1.12224e-01 DIIS
   @DF-RHF iter  63:  -400.59052021005709    2.94115e-01   1.12607e-01 DIIS
   @DF-RHF iter  64:  -400.83505977320226   -2.44540e-01   1.12293e-01 DIIS
   @DF-RHF iter  65:  -400.70780083159980    1.27259e-01   1.12457e-01 DIIS
   @DF-RHF iter  66:  -400.73527439256941   -2.74736e-02   1.12427e-01 DIIS
   @DF-RHF iter  67:  -400.85727474244476   -1.22000e-01   1.12259e-01 DIIS
   @DF-RHF iter  68:  -400.57674463107276    2.80530e-01   1.12626e-01 DIIS
   @DF-RHF iter  69:  -400.89073478405936   -3.13990e-01   1.12215e-01 DIIS
   @DF-RHF iter  70:  -400.56522772834592    3.25507e-01   1.12639e-01 DIIS
   @DF-RHF iter  71:  -400.86156511563661   -2.96337e-01   1.12256e-01 DIIS
   @DF-RHF iter  72:  -400.64663724395371    2.14928e-01   1.12536e-01 DIIS
   @DF-RHF iter  73:  -400.78975584492918   -1.43119e-01   1.12355e-01 DIIS
   @DF-RHF iter  74:  -400.79087800800954   -1.12216e-03   1.12348e-01 DIIS
   @DF-RHF iter  75:  -400.65659288543077    1.34285e-01   1.12527e-01 DIIS
   @DF-RHF iter  76:  -400.89126673861256   -2.34674e-01   1.12214e-01 DIIS
   @DF-RHF iter  77:  -400.53829653070954    3.52970e-01   1.12673e-01 DIIS
   @DF-RHF iter  78:  -400.88617891538087   -3.47882e-01   1.12222e-01 DIIS
   @DF-RHF iter  79:  -400.58662331237571    2.99556e-01   1.12612e-01 DIIS
   @DF-RHF iter  80:  -400.83820838049530   -2.51585e-01   1.12289e-01 DIIS
   @DF-RHF iter  81:  -400.70111264446376    1.37096e-01   1.12465e-01 DIIS
   @DF-RHF iter  82:  -400.74111964143196   -4.00070e-02   1.12419e-01 DIIS
   @DF-RHF iter  83:  -400.85215717082542   -1.11038e-01   1.12266e-01 DIIS
   @DF-RHF iter  84:  -400.58338127029742    2.68776e-01   1.12618e-01 DIIS
   @DF-RHF iter  85:  -400.89132593617944   -3.07945e-01   1.12214e-01 DIIS
   @DF-RHF iter  86:  -400.56188923601331    3.29437e-01   1.12643e-01 DIIS
   @DF-RHF iter  87:  -400.86486133242556   -3.02972e-01   1.12252e-01 DIIS
   @DF-RHF iter  88:  -400.63871437150158    2.26147e-01   1.12546e-01 DIIS
   @DF-RHF iter  89:  -400.79638495946949   -1.57671e-01   1.12346e-01 DIIS
   @DF-RHF iter  90:  -400.78027405764021    1.61109e-02   1.12362e-01 DIIS
   @DF-RHF iter  91:  -400.66761133657633    1.12663e-01   1.12513e-01 DIIS
   @DF-RHF iter  92:  -400.88955423319703   -2.21943e-01   1.12216e-01 DIIS
   @DF-RHF iter  93:  -400.53826376141012    3.51290e-01   1.12673e-01 DIIS
   @DF-RHF iter  94:  -400.88721447767523   -3.48951e-01   1.12220e-01 DIIS
   @DF-RHF iter  95:  -400.58381395750246    3.03401e-01   1.12616e-01 DIIS
   @DF-RHF iter  96:  -400.84063852307338   -2.56825e-01   1.12285e-01 DIIS
   @DF-RHF iter  97:  -400.69582206176500    1.44816e-01   1.12472e-01 DIIS
   @DF-RHF iter  98:  -400.74579595580207   -4.99739e-02   1.12413e-01 DIIS
   @DF-RHF iter  99:  -400.84769237739636   -1.01896e-01   1.12272e-01 DIIS
   @DF-RHF iter 100:  -400.58916403199873    2.58528e-01   1.12611e-01 DIIS
   @DF-RHF iter 101:  -400.89179002362437   -3.02626e-01   1.12214e-01 DIIS
   @DF-RHF iter 102:  -400.55907188320174    3.32718e-01   1.12647e-01 DIIS
   @DF-RHF iter 103:  -400.86756032886592   -3.08488e-01   1.12248e-01 DIIS
   @DF-RHF iter 104:  -400.63219814971717    2.35362e-01   1.12554e-01 DIIS
   @DF-RHF iter 105:  -400.80176450653477   -1.69566e-01   1.12338e-01 DIIS
   @DF-RHF iter 106:  -400.77126902433764    3.04955e-02   1.12374e-01 DIIS
   @DF-RHF iter 107:  -400.67668357764217    9.45854e-02   1.12502e-01 DIIS
   @DF-RHF iter 108:  -400.88756499471145   -2.10881e-01   1.12218e-01 DIIS
   @DF-RHF iter 109:  -400.53941923256366    3.48146e-01   1.12672e-01 DIIS
   @DF-RHF iter 110:  -400.88775743783765   -3.48338e-01   1.12219e-01 DIIS
   @DF-RHF iter 111:  -400.58208619891457    3.05671e-01   1.12618e-01 DIIS
   @DF-RHF iter 112:  -400.84232567452693   -2.60239e-01   1.12283e-01 DIIS
   @DF-RHF iter 113:  -400.69205044342243    1.50275e-01   1.12477e-01 DIIS
   @DF-RHF iter 114:  -400.74920552898385   -5.71551e-02   1.12408e-01 DIIS
   @DF-RHF iter 115:  -400.84419842551341   -9.49929e-02   1.12276e-01 DIIS
   @DF-RHF iter 116:  -400.59370407173577    2.50494e-01   1.12605e-01 DIIS
   @DF-RHF iter 117:  -400.89209018536724   -2.98386e-01   1.12213e-01 DIIS
   @DF-RHF iter 118:  -400.55700452289938    3.35086e-01   1.12650e-01 DIIS
   @DF-RHF iter 119:  -400.86951322981344   -3.12509e-01   1.12245e-01 DIIS
   @DF-RHF iter 120:  -400.62746431118489    2.42049e-01   1.12560e-01 DIIS
   @DF-RHF iter 121:  -400.80564058373602   -1.78176e-01   1.12333e-01 DIIS
   @DF-RHF iter 122:  -400.76455713805308    4.10834e-02   1.12382e-01 DIIS
   @DF-RHF iter 123:  -400.68329630709161    8.12608e-02   1.12494e-01 DIIS
   @DF-RHF iter 124:  -400.88573850939065   -2.02442e-01   1.12221e-01 DIIS
   @DF-RHF iter 125:  -400.54100320288279    3.44735e-01   1.12670e-01 DIIS
   @DF-RHF iter 126:  -400.88802918665920   -3.47026e-01   1.12219e-01 DIIS
   @DF-RHF iter 127:  -400.58100178718388    3.07027e-01   1.12619e-01 DIIS
   @DF-RHF iter 128:  -400.84352232233198   -2.62521e-01   1.12281e-01 DIIS
   @DF-RHF iter 129:  -400.68931915797731    1.54203e-01   1.12481e-01 DIIS
   @DF-RHF iter 130:  -400.75172151361431   -6.24024e-02   1.12405e-01 DIIS
   @DF-RHF iter 131:  -400.84148932970771   -8.97678e-02   1.12280e-01 DIIS
   @DF-RHF iter 132:  -400.59722669149301    2.44263e-01   1.12601e-01 DIIS
   @DF-RHF iter 133:  -400.89228122845577   -2.95055e-01   1.12213e-01 DIIS
   @DF-RHF iter 134:  -400.55549573795651    3.36785e-01   1.12651e-01 DIIS
   @DF-RHF iter 135:  -400.87092707327122   -3.15431e-01   1.12243e-01 DIIS
   @DF-RHF iter 136:  -400.62402726476103    2.46900e-01   1.12565e-01 DIIS
   @DF-RHF iter 137:  -400.80843997810103   -1.84413e-01   1.12329e-01 DIIS
   @DF-RHF iter 138:  -400.75959378486374    4.88462e-02   1.12389e-01 DIIS
   @DF-RHF iter 139:  -400.68811129630944    7.14825e-02   1.12487e-01 DIIS
   @DF-RHF iter 140:  -400.88419080999438   -1.96080e-01   1.12223e-01 DIIS
   @DF-RHF iter 141:  -400.54256959431575    3.41621e-01   1.12668e-01 DIIS
   @DF-RHF iter 142:  -400.88818606042241   -3.45616e-01   1.12219e-01 DIIS
   @DF-RHF iter 143:  -400.58023206447609    3.07954e-01   1.12620e-01 DIIS
   @DF-RHF iter 144:  -400.84444021814488   -2.64208e-01   1.12280e-01 DIIS
   @DF-RHF iter 145:  -400.68719819954998    1.57242e-01   1.12484e-01 DIIS
   @DF-RHF iter 146:  -400.75369252822253   -6.64943e-02   1.12403e-01 DIIS
   @DF-RHF iter 147:  -400.83929720783823   -8.56047e-02   1.12283e-01 DIIS
   @DF-RHF iter 148:  -400.60006658769220    2.39231e-01   1.12598e-01 DIIS
   @DF-RHF iter 149:  -400.89241401597633   -2.92347e-01   1.12213e-01 DIIS
   @DF-RHF iter 150:  -400.55432463594337    3.38089e-01   1.12653e-01 DIIS
   @DF-RHF iter 151:  -400.87201430481690   -3.17690e-01   1.12242e-01 DIIS
   @DF-RHF iter 152:  -400.62137979298944    2.50635e-01   1.12568e-01 DIIS
   @DF-RHF iter 153:  -400.81058705083859   -1.89207e-01   1.12327e-01 DIIS
   @DF-RHF iter 154:  -400.75572220893355    5.48648e-02   1.12394e-01 DIIS
   @DF-RHF iter 155:  -400.69182465477240    6.38976e-02   1.12483e-01 DIIS
   @DF-RHF iter 156:  -400.88286519713529   -1.91041e-01   1.12225e-01 DIIS
   @DF-RHF iter 157:  -400.54401921379343    3.38846e-01   1.12666e-01 DIIS
   @DF-RHF iter 158:  -400.88829487315991   -3.44276e-01   1.12219e-01 DIIS
   @DF-RHF iter 159:  -400.57961710683946    3.08678e-01   1.12621e-01 DIIS
   @DF-RHF iter 160:  -400.84520231408749   -2.65585e-01   1.12279e-01 DIIS
   @DF-RHF iter 161:  -400.68542524686114    1.59777e-01   1.12486e-01 DIIS
   @DF-RHF iter 162:  -400.75534394139436   -6.99187e-02   1.12400e-01 DIIS
   @DF-RHF iter 163:  -400.83741849376679   -8.20746e-02   1.12285e-01 DIIS
   @DF-RHF iter 164:  -400.60248621479019    2.34932e-01   1.12595e-01 DIIS
   @DF-RHF iter 165:  -400.89251554621683   -2.90029e-01   1.12212e-01 DIIS
   @DF-RHF iter 166:  -400.55334917101607    3.39166e-01   1.12654e-01 DIIS
   @DF-RHF iter 167:  -400.87291040501782   -3.19561e-01   1.12240e-01 DIIS
   @DF-RHF iter 168:  -400.61919571916070    2.53715e-01   1.12571e-01 DIIS
   @DF-RHF iter 169:  -400.81235165023742   -1.93156e-01   1.12324e-01 DIIS
   @DF-RHF iter 170:  -400.75249885879089    5.98528e-02   1.12398e-01 DIIS
   @DF-RHF iter 171:  -400.69488861287914    5.76102e-02   1.12479e-01 DIIS
   @DF-RHF iter 172:  -400.88168164954112   -1.86793e-01   1.12226e-01 DIIS
   @DF-RHF iter 173:  -400.54537461374281    3.36307e-01   1.12664e-01 DIIS
   @DF-RHF iter 174:  -400.88838236454069   -3.43008e-01   1.12219e-01 DIIS
   @DF-RHF iter 175:  -400.57907945802464    3.09303e-01   1.12622e-01 DIIS
   @DF-RHF iter 176:  -400.84587970344342   -2.66800e-01   1.12278e-01 DIIS
   @DF-RHF iter 177:  -400.68384300753411    1.62037e-01   1.12488e-01 DIIS
   @DF-RHF iter 178:  -400.75681658340909   -7.29736e-02   1.12398e-01 DIIS
   @DF-RHF iter 179:  -400.83571334405428   -7.88968e-02   1.12288e-01 DIIS
   @DF-RHF iter 180:  -400.60466783750991    2.31046e-01   1.12592e-01 DIIS
   @DF-RHF iter 181:  -400.89259930965022   -2.87931e-01   1.12212e-01 DIIS
   @DF-RHF iter 182:  -400.55248326206657    3.40116e-01   1.12655e-01 DIIS
   @DF-RHF iter 183:  -400.87369733270106   -3.21214e-01   1.12239e-01 DIIS
   @DF-RHF iter 184:  -400.61727669368940    2.56421e-01   1.12573e-01 DIIS
   @DF-RHF iter 185:  -400.81389687778022   -1.96620e-01   1.12322e-01 DIIS
   @DF-RHF iter 186:  -400.74964588335524    6.42510e-02   1.12402e-01 DIIS
   @DF-RHF iter 187:  -400.69758008505471    5.20658e-02   1.12475e-01 DIIS
   @DF-RHF iter 188:  -400.88057301332645   -1.82993e-01   1.12228e-01 DIIS
   @DF-RHF iter 189:  -400.54668445954411    3.33889e-01   1.12663e-01 DIIS
   @DF-RHF iter 190:  -400.88846079567401   -3.41776e-01   1.12218e-01 DIIS
   @DF-RHF iter 191:  -400.57857515428441    3.09886e-01   1.12622e-01 DIIS
   @DF-RHF iter 192:  -400.84651829374837   -2.67943e-01   1.12277e-01 DIIS
   @DF-RHF iter 193:  -400.68234743755454    1.64171e-01   1.12490e-01 DIIS
   @DF-RHF iter 194:  -400.75820544286086   -7.58580e-02   1.12397e-01 DIIS
   @DF-RHF iter 195:  -400.83408071641287   -7.58753e-02   1.12290e-01 DIIS
   @DF-RHF iter 196:  -400.60674231086261    2.27338e-01   1.12589e-01 DIIS
   @DF-RHF iter 197:  -400.89267258631031   -2.85930e-01   1.12212e-01 DIIS
   @DF-RHF iter 198:  -400.55167038910878    3.41002e-01   1.12656e-01 DIIS
   @DF-RHF iter 199:  -400.87442819929419   -3.22758e-01   1.12238e-01 DIIS
   @DF-RHF iter 200:  -400.61549377251367    2.58934e-01   1.12576e-01 DIIS
   @DF-RHF iter 201:  -400.81532805639887   -1.99834e-01   1.12320e-01 DIIS
   @DF-RHF iter 202:  -400.74697842376150    6.83496e-02   1.12406e-01 DIIS
   @DF-RHF iter 203:  -400.70007967349295    4.68988e-02   1.12472e-01 DIIS
   @DF-RHF iter 204:  -400.87948411193526   -1.79404e-01   1.12229e-01 DIIS
   @DF-RHF iter 205:  -400.54800104487032    3.31483e-01   1.12661e-01 DIIS
   @DF-RHF iter 206:  -400.88853720922583   -3.40536e-01   1.12218e-01 DIIS
   @DF-RHF iter 207:  -400.57807342104229    3.10464e-01   1.12623e-01 DIIS
   @DF-RHF iter 208:  -400.84715272152340   -2.69079e-01   1.12276e-01 DIIS
   @DF-RHF iter 209:  -400.68085873465861    1.66294e-01   1.12492e-01 DIIS
   @DF-RHF iter 210:  -400.75958365980216   -7.87249e-02   1.12395e-01 DIIS
   @DF-RHF iter 211:  -400.83243780952449   -7.28541e-02   1.12292e-01 DIIS
   @DF-RHF iter 212:  -400.60881490797914    2.23623e-01   1.12587e-01 DIIS
   @DF-RHF iter 213:  -400.89273964169001   -2.83925e-01   1.12212e-01 DIIS
   @DF-RHF iter 214:  -400.55086819901555    3.41871e-01   1.12657e-01 DIIS
   @DF-RHF iter 215:  -400.87514178033541   -3.24274e-01   1.12237e-01 DIIS
   @DF-RHF iter 216:  -400.61375262330910    2.61389e-01   1.12578e-01 DIIS
   @DF-RHF iter 217:  -400.81672157952966   -2.02969e-01   1.12318e-01 DIIS
   @DF-RHF iter 218:  -400.74435815706732    7.23634e-02   1.12409e-01 DIIS
   @DF-RHF iter 219:  -400.70251963374409    4.18385e-02   1.12469e-01 DIIS
   @DF-RHF iter 220:  -400.87836475350696   -1.75845e-01   1.12231e-01 DIIS
   @DF-RHF iter 221:  -400.54937939897741    3.28985e-01   1.12660e-01 DIIS
   @DF-RHF iter 222:  -400.88861693345518   -3.39238e-01   1.12218e-01 DIIS
   @DF-RHF iter 223:  -400.57754730466235    3.11070e-01   1.12624e-01 DIIS
   @DF-RHF iter 224:  -400.84781423462437   -2.70267e-01   1.12275e-01 DIIS
   @DF-RHF iter 225:  -400.67930405348096    1.68510e-01   1.12494e-01 DIIS
   @DF-RHF iter 226:  -400.76101758405940   -8.17135e-02   1.12393e-01 DIIS
   @DF-RHF iter 227:  -400.83070483877191   -6.96873e-02   1.12294e-01 DIIS
   @DF-RHF iter 228:  -400.61098449049786    2.19720e-01   1.12584e-01 DIIS
   @DF-RHF iter 229:  -400.89280302432780   -2.81819e-01   1.12212e-01 DIIS
   @DF-RHF iter 230:  -400.55003957377153    3.42763e-01   1.12658e-01 DIIS
   @DF-RHF iter 231:  -400.87587085536506   -3.25831e-01   1.12236e-01 DIIS
   @DF-RHF iter 232:  -400.61197338948136    2.63897e-01   1.12580e-01 DIIS
   @DF-RHF iter 233:  -400.81814145245949   -2.06168e-01   1.12316e-01 DIIS
   @DF-RHF iter 234:  -400.74166515455283    7.64763e-02   1.12413e-01 DIIS
   @DF-RHF iter 235:  -400.70501191947130    3.66532e-02   1.12466e-01 DIIS
   @DF-RHF iter 236:  -400.87716246971183   -1.72151e-01   1.12232e-01 DIIS
   @DF-RHF iter 237:  -400.55088245474980    3.26280e-01   1.12658e-01 DIIS
   @DF-RHF iter 238:  -400.88870528302732   -3.37823e-01   1.12218e-01 DIIS
   @DF-RHF iter 239:  -400.57696781793516    3.11737e-01   1.12624e-01 DIIS
   @DF-RHF iter 240:  -400.84853635902601   -2.71569e-01   1.12274e-01 DIIS
   @DF-RHF iter 241:  -400.67760459448971    1.70932e-01   1.12496e-01 DIIS
   @DF-RHF iter 242:  -400.76257816081096   -8.49736e-02   1.12391e-01 DIIS
   @DF-RHF iter 243:  -400.82879166793390   -6.62135e-02   1.12297e-01 DIIS
   @DF-RHF iter 244:  -400.61335968906008    2.15432e-01   1.12581e-01 DIIS
   @DF-RHF iter 245:  -400.89286392899652   -2.79504e-01   1.12212e-01 DIIS
   @DF-RHF iter 246:  -400.54914661757493    3.43717e-01   1.12659e-01 DIIS
   @DF-RHF iter 247:  -400.87664758620514   -3.27501e-01   1.12235e-01 DIIS
   @DF-RHF iter 248:  -400.61007764497435    2.66570e-01   1.12583e-01 DIIS
   @DF-RHF iter 249:  -400.81964985702064   -2.09572e-01   1.12314e-01 DIIS
   @DF-RHF iter 250:  -400.73877874097479    8.08711e-02   1.12416e-01 DIIS
   @DF-RHF iter 251:  -400.70766646943315    3.11123e-02   1.12462e-01 DIIS
   @DF-RHF iter 252:  -400.87581486154414   -1.68148e-01   1.12234e-01 DIIS
   @DF-RHF iter 253:  -400.55258914126063    3.23226e-01   1.12656e-01 DIIS
   @DF-RHF iter 254:  -400.88880882726204   -3.36220e-01   1.12218e-01 DIIS
   @DF-RHF iter 255:  -400.57629850977889    3.12510e-01   1.12625e-01 DIIS
   @DF-RHF iter 256:  -400.84936040577804   -2.73062e-01   1.12273e-01 DIIS
   @DF-RHF iter 257:  -400.67566271426722    1.73698e-01   1.12499e-01 DIIS
   @DF-RHF iter 258:  -400.76435211409830   -8.86894e-02   1.12388e-01 DIIS
   @DF-RHF iter 259:  -400.82658272284721   -6.22306e-02   1.12300e-01 DIIS
   @DF-RHF iter 260:  -400.61607611267851    2.10507e-01   1.12578e-01 DIIS
   @DF-RHF iter 261:  -400.89292178936859   -2.76846e-01   1.12212e-01 DIIS
   @DF-RHF iter 262:  -400.54814583568475    3.44776e-01   1.12661e-01 DIIS
   @DF-RHF iter 263:  -400.87750753434028   -3.29362e-01   1.12234e-01 DIIS
   @DF-RHF iter 264:  -400.60797861262279    2.69529e-01   1.12585e-01 DIIS
   @DF-RHF iter 265:  -400.82131492193014   -2.13336e-01   1.12312e-01 DIIS
   @DF-RHF iter 266:  -400.73556221436081    8.57527e-02   1.12421e-01 DIIS
   @DF-RHF iter 267:  -400.71060503882876    2.49572e-02   1.12459e-01 DIIS
   @DF-RHF iter 268:  -400.87424039982994   -1.63635e-01   1.12236e-01 DIIS
   @DF-RHF iter 269:  -400.55460556118163    3.19635e-01   1.12653e-01 DIIS
   @DF-RHF iter 270:  -400.88893683993325   -3.34331e-01   1.12218e-01 DIIS
   @DF-RHF iter 271:  -400.57548866031118    3.13448e-01   1.12626e-01 DIIS
   @DF-RHF iter 272:  -400.85034216927943   -2.74854e-01   1.12272e-01 DIIS
   @DF-RHF iter 273:  -400.67334598214023    1.76996e-01   1.12502e-01 DIIS
   @DF-RHF iter 274:  -400.76645535770751   -9.31094e-02   1.12386e-01 DIIS
   @DF-RHF iter 275:  -400.82391661611615   -5.74613e-02   1.12304e-01 DIIS
   @DF-RHF iter 276:  -400.61931816809852    2.04598e-01   1.12574e-01 DIIS
   @DF-RHF iter 277:  -400.89297263559371   -2.73654e-01   1.12212e-01 DIIS
   @DF-RHF iter 278:  -400.54698429342420    3.45988e-01   1.12662e-01 DIIS
   @DF-RHF iter 279:  -400.87849262328933   -3.31508e-01   1.12233e-01 DIIS
   @DF-RHF iter 280:  -400.60557390092464    2.72919e-01   1.12588e-01 DIIS
   @DF-RHF iter 281:  -400.82321637795121   -2.17642e-01   1.12309e-01 DIIS
   @DF-RHF iter 282:  -400.73185031445490    9.13661e-02   1.12425e-01 DIIS
   @DF-RHF iter 283:  -400.71397175931844    1.78786e-02   1.12454e-01 DIIS
   @DF-RHF iter 284:  -400.87232687861007   -1.58355e-01   1.12239e-01 DIIS
   @DF-RHF iter 285:  -400.55707958376638    3.15247e-01   1.12650e-01 DIIS
   @DF-RHF iter 286:  -400.88910331999239   -3.32024e-01   1.12218e-01 DIIS
   @DF-RHF iter 287:  -400.57446378837108    3.14640e-01   1.12628e-01 DIIS
   @DF-RHF iter 288:  -400.85156053959093   -2.77097e-01   1.12270e-01 DIIS
   @DF-RHF iter 289:  -400.67046640297593    1.81094e-01   1.12505e-01 DIIS
   @DF-RHF iter 290:  -400.76904968830252   -9.85833e-02   1.12382e-01 DIIS
   @DF-RHF iter 291:  -400.82055729958813   -5.15076e-02   1.12308e-01 DIIS
   @DF-RHF iter 292:  -400.62334764044192    1.97210e-01   1.12569e-01 DIIS
   @DF-RHF iter 293:  -400.89300470653700   -2.69657e-01   1.12212e-01 DIIS
   @DF-RHF iter 294:  -400.54559925997097    3.47405e-01   1.12664e-01 DIIS
   @DF-RHF iter 295:  -400.87965139947846   -3.34052e-01   1.12231e-01 DIIS
   @DF-RHF iter 296:  -400.60274468353686    2.76907e-01   1.12592e-01 DIIS
   @DF-RHF iter 297:  -400.82544617963788   -2.22701e-01   1.12306e-01 DIIS
   @DF-RHF iter 298:  -400.72744511430170    9.80011e-02   1.12431e-01 DIIS
   @DF-RHF iter 299:  -400.71793542193961    9.50969e-03   1.12449e-01 DIIS
   @DF-RHF iter 300:  -400.86991944006735   -1.51984e-01   1.12242e-01 DIIS
   @DF-RHF iter 301:  -400.56021551059894    3.09704e-01   1.12646e-01 DIIS
   @DF-RHF iter 302:  -400.88932962266472   -3.29114e-01   1.12217e-01 DIIS
   @DF-RHF iter 303:  -400.57311379254151    3.16216e-01   1.12629e-01 DIIS
   @DF-RHF iter 304:  -400.85312639632662   -2.80013e-01   1.12268e-01 DIIS
   @DF-RHF iter 305:  -400.66675842821121    1.86368e-01   1.12510e-01 DIIS
   @DF-RHF iter 306:  -400.77235860572404   -1.05600e-01   1.12378e-01 DIIS
   @DF-RHF iter 307:  -400.81615852556433   -4.37999e-02   1.12314e-01 DIIS
   @DF-RHF iter 308:  -400.62853368641584    1.87625e-01   1.12562e-01 DIIS
   @DF-RHF iter 309:  -400.89298755984009   -2.64454e-01   1.12212e-01 DIIS
   @DF-RHF iter 310:  -400.54393125945444    3.49056e-01   1.12666e-01 DIIS
   @DF-RHF iter 311:  -400.88103042349195   -3.37099e-01   1.12229e-01 DIIS
   @DF-RHF iter 312:  -400.59937595314022    2.81654e-01   1.12596e-01 DIIS
   @DF-RHF iter 313:  -400.82809323520922   -2.28717e-01   1.12303e-01 DIIS
   @DF-RHF iter 314:  -400.72214250338595    1.05951e-01   1.12438e-01 DIIS
   @DF-RHF iter 315:  -400.72266442312252   -5.21920e-04   1.12443e-01 DIIS
   @DF-RHF iter 316:  -400.86682072857258   -1.44156e-01   1.12246e-01 DIIS
   @DF-RHF iter 317:  -400.56427076436063    3.02550e-01   1.12641e-01 DIIS
   @DF-RHF iter 318:  -400.88964605372576   -3.25375e-01   1.12217e-01 DIIS
   @DF-RHF iter 319:  -400.57128694856539    3.18359e-01   1.12632e-01 DIIS
   @DF-RHF iter 320:  -400.85518105324337   -2.83894e-01   1.12265e-01 DIIS
   @DF-RHF iter 321:  -400.66188084323335    1.93300e-01   1.12516e-01 DIIS
   @DF-RHF iter 322:  -400.77665913356742   -1.14778e-01   1.12372e-01 DIIS
   @DF-RHF iter 323:  -400.81024824105214   -3.35891e-02   1.12322e-01 DIIS
   @DF-RHF iter 324:  -400.63534889605774    1.74899e-01   1.12554e-01 DIIS
   @DF-RHF iter 325:  -400.89284727257467   -2.57498e-01   1.12212e-01 DIIS
   @DF-RHF iter 326:  -400.54197869487848    3.50869e-01   1.12668e-01 DIIS
   @DF-RHF iter 327:  -400.88264154971995   -3.40663e-01   1.12227e-01 DIIS
   @DF-RHF iter 328:  -400.59543346987817    2.87208e-01   1.12601e-01 DIIS
   @DF-RHF iter 329:  -400.83118648202111   -2.35753e-01   1.12298e-01 DIIS
   @DF-RHF iter 330:  -400.71584514664357    1.15341e-01   1.12446e-01 DIIS
   @DF-RHF iter 331:  -400.72822829087761   -1.23831e-02   1.12436e-01 DIIS
   @DF-RHF iter 332:  -400.86284640599331   -1.34618e-01   1.12251e-01 DIIS
   @DF-RHF iter 333:  -400.56947611163679    2.93370e-01   1.12635e-01 DIIS
   @DF-RHF iter 334:  -400.89008485101311   -3.20609e-01   1.12216e-01 DIIS
   @DF-RHF iter 335:  -400.56882455463364    3.21260e-01   1.12635e-01 DIIS
   @DF-RHF iter 336:  -400.85784794708093   -2.89023e-01   1.12261e-01 DIIS
   @DF-RHF iter 337:  -400.65552919220841    2.02319e-01   1.12524e-01 DIIS
   @DF-RHF iter 338:  -400.78217615186929   -1.26647e-01   1.12365e-01 DIIS
   @DF-RHF iter 339:  -400.80234207910917   -2.01659e-02   1.12332e-01 DIIS
   @DF-RHF iter 340:  -400.64421071549572    1.58131e-01   1.12543e-01 DIIS
   @DF-RHF iter 341:  -400.89242382616897   -2.48213e-01   1.12212e-01 DIIS
   @DF-RHF iter 342:  -400.53994348114873    3.52480e-01   1.12671e-01 DIIS
   @DF-RHF iter 343:  -400.88438624183533   -3.44443e-01   1.12224e-01 DIIS
   @DF-RHF iter 344:  -400.59113894178097    2.93247e-01   1.12607e-01 DIIS
   @DF-RHF iter 345:  -400.83456877552180   -2.43430e-01   1.12294e-01 DIIS
   @DF-RHF iter 346:  -400.70883094620905    1.25738e-01   1.12455e-01 DIIS
   @DF-RHF iter 347:  -400.73437451757587   -2.55436e-02   1.12428e-01 DIIS
   @DF-RHF iter 348:  -400.85802138802995   -1.23647e-01   1.12258e-01 DIIS
   @DF-RHF iter 349:  -400.57577331533440    2.82248e-01   1.12627e-01 DIIS
   @DF-RHF iter 350:  -400.89064686442833   -3.14874e-01   1.12215e-01 DIIS
   @DF-RHF iter 351:  -400.56571526003989    3.24932e-01   1.12639e-01 DIIS
   @DF-RHF iter 352:  -400.86107225314373   -2.95357e-01   1.12257e-01 DIIS
   @DF-RHF iter 353:  -400.64781883227442    2.13253e-01   1.12534e-01 DIIS
   @DF-RHF iter 354:  -400.78875761740642   -1.40939e-01   1.12356e-01 DIIS
   @DF-RHF iter 355:  -400.79242794457713   -3.67033e-03   1.12345e-01 DIIS
   @DF-RHF iter 356:  -400.65494885348369    1.37479e-01   1.12529e-01 DIIS
   @DF-RHF iter 357:  -400.89146359473858   -2.36515e-01   1.12213e-01 DIIS
   @DF-RHF iter 358:  -400.53842381563948    3.53040e-01   1.12673e-01 DIIS
   @DF-RHF iter 359:  -400.88598184559453   -3.47558e-01   1.12222e-01 DIIS
   @DF-RHF iter 360:  -400.58713161032279    2.98850e-01   1.12612e-01 DIIS
   @DF-RHF iter 361:  -400.83778887834268   -2.50657e-01   1.12289e-01 DIIS
   @DF-RHF iter 362:  -400.70201300095789    1.35776e-01   1.12464e-01 DIIS
   @DF-RHF iter 363:  -400.74033081522441   -3.83178e-02   1.12420e-01 DIIS
   @DF-RHF iter 364:  -400.85287618025063   -1.12545e-01   1.12265e-01 DIIS
   @DF-RHF iter 365:  -400.58245037497119    2.70426e-01   1.12619e-01 DIIS
   @DF-RHF iter 366:  -400.89124529428591   -3.08795e-01   1.12214e-01 DIIS
   @DF-RHF iter 367:  -400.56235483392311    3.28890e-01   1.12643e-01 DIIS
   @DF-RHF iter 368:  -400.86440901952454   -3.02054e-01   1.12252e-01 DIIS
   @DF-RHF iter 369:  -400.63980373640544    2.24605e-01   1.12545e-01 DIIS
   @DF-RHF iter 370:  -400.79547969894344   -1.55676e-01   1.12347e-01 DIIS
   @DF-RHF iter 371:  -400.78175408954809    1.37256e-02   1.12360e-01 DIIS
   @DF-RHF iter 372:  -400.66609633385457    1.15658e-01   1.12515e-01 DIIS
   @DF-RHF iter 373:  -400.88983289081824   -2.23737e-01   1.12215e-01 DIIS
   @DF-RHF iter 374:  -400.53817898741636    3.51654e-01   1.12673e-01 DIIS
   @DF-RHF iter 375:  -400.88709917026335   -3.48920e-01   1.12220e-01 DIIS
   @DF-RHF iter 376:  -400.58414596635652    3.02953e-01   1.12615e-01 DIIS
   @DF-RHF iter 377:  -400.84033668785480   -2.56191e-01   1.12286e-01 DIIS
   @DF-RHF iter 378:  -400.69648732102684    1.43849e-01   1.12472e-01 DIIS
   @DF-RHF iter 379:  -400.74520236502440   -4.87150e-02   1.12414e-01 DIIS
   @DF-RHF iter 380:  -400.84827941155595   -1.03077e-01   1.12271e-01 DIIS
   @DF-RHF iter 381:  -400.58840276481294    2.59877e-01   1.12612e-01 DIIS
   @DF-RHF iter 382:  -400.89173356537628   -3.03331e-01   1.12214e-01 DIIS
   @DF-RHF iter 383:  -400.55943262455537    3.32301e-01   1.12647e-01 DIIS
   @DF-RHF iter 384:  -400.86721767131246   -3.07785e-01   1.12248e-01 DIIS
   @DF-RHF iter 385:  -400.63302704333847    2.34191e-01   1.12553e-01 DIIS
   @DF-RHF iter 386:  -400.80108326258159   -1.68056e-01   1.12339e-01 DIIS
   @DF-RHF iter 387:  -400.77242931237197    2.86540e-02   1.12372e-01 DIIS
   @DF-RHF iter 388:  -400.67552800902467    9.69013e-02   1.12503e-01 DIIS
   @DF-RHF iter 389:  -400.88785038444468   -2.12322e-01   1.12218e-01 DIIS
   @DF-RHF iter 390:  -400.53920817694842    3.48642e-01   1.12672e-01 DIIS
   @DF-RHF iter 391:  -400.88770068825795   -3.48493e-01   1.12220e-01 DIIS
   @DF-RHF iter 392:  -400.58228644599308    3.05414e-01   1.12618e-01 DIIS
   @DF-RHF iter 393:  -400.84211765263518   -2.59831e-01   1.12283e-01 DIIS
   @DF-RHF iter 394:  -400.69252058950815    1.49597e-01   1.12477e-01 DIIS
   @DF-RHF iter 395:  -400.74877616037350   -5.62556e-02   1.12409e-01 DIIS
   @DF-RHF iter 396:  -400.84464990997611   -9.58737e-02   1.12276e-01 DIIS
   @DF-RHF iter 397:  -400.59311674224313    2.51533e-01   1.12606e-01 DIIS
   @DF-RHF iter 398:  -400.89205494457190   -2.98938e-01   1.12213e-01 DIIS
   @DF-RHF iter 399:  -400.55726369754871    3.34791e-01   1.12649e-01 DIIS
   @DF-RHF iter 400:  -400.86926930825837   -3.12006e-01   1.12246e-01 DIIS
   @DF-RHF iter 401:  -400.62805648520180    2.41213e-01   1.12560e-01 DIIS
   @DF-RHF iter 402:  -400.80515700268609   -1.77101e-01   1.12334e-01 DIIS
   @DF-RHF iter 403:  -400.76540473148589    3.97523e-02   1.12381e-01 DIIS
   @DF-RHF iter 404:  -400.68246779429717    8.29369e-02   1.12495e-01 DIIS
   @DF-RHF iter 405:  -400.88598591938177   -2.03518e-01   1.12220e-01 DIIS
   @DF-RHF iter 406:  -400.54076908538173    3.45217e-01   1.12670e-01 DIIS
   @DF-RHF iter 407:  -400.88799934337840   -3.47230e-01   1.12219e-01 DIIS
   @DF-RHF iter 408:  -400.58113409031733    3.06865e-01   1.12619e-01 DIIS
   @DF-RHF iter 409:  -400.84336990223875   -2.62236e-01   1.12282e-01 DIIS
   @DF-RHF iter 410:  -400.68966939817705    1.53701e-01   1.12480e-01 DIIS
   @DF-RHF iter 411:  -400.75139713530012   -6.17277e-02   1.12406e-01 DIIS
   @DF-RHF iter 412:  -400.84184445985909   -9.04473e-02   1.12280e-01 DIIS
   @DF-RHF iter 413:  -400.59676542031013    2.45079e-01   1.12602e-01 DIIS
   @DF-RHF iter 414:  -400.89225802979632   -2.95493e-01   1.12213e-01 DIIS
   @DF-RHF iter 415:  -400.55568931893060    3.36569e-01   1.12651e-01 DIIS
   @DF-RHF iter 416:  -400.87074637351594   -3.15057e-01   1.12243e-01 DIIS
   @DF-RHF iter 417:  -400.62446694698934    2.46279e-01   1.12564e-01 DIIS
   @DF-RHF iter 418:  -400.80808259299300   -1.83616e-01   1.12330e-01 DIIS
   @DF-RHF iter 419:  -400.76023278803274    4.78498e-02   1.12388e-01 DIIS
   @DF-RHF iter 420:  -400.68749485952543    7.27379e-02   1.12488e-01 DIIS
   @DF-RHF iter 421:  -400.88439959403200   -1.96905e-01   1.12223e-01 DIIS
   @DF-RHF iter 422:  -400.54234936405493    3.42050e-01   1.12668e-01 DIIS
   @DF-RHF iter 423:  -400.88816724084103   -3.45818e-01   1.12219e-01 DIIS
   @DF-RHF iter 424:  -400.58033158357841    3.07836e-01   1.12620e-01 DIIS
   @DF-RHF iter 425:  -400.84431890155065   -2.63987e-01   1.12280e-01 DIIS
   @DF-RHF iter 426:  -400.68747954557159    1.56839e-01   1.12483e-01 DIIS
   @DF-RHF iter 427:  -400.75343061542856   -6.59511e-02   1.12403e-01 DIIS
   @DF-RHF iter 428:  -400.83959175754978   -8.61611e-02   1.12283e-01 DIIS
   @DF-RHF iter 429:  -400.59968590726623    2.39906e-01   1.12598e-01 DIIS
   @DF-RHF iter 430:  -400.89239713409336   -2.92711e-01   1.12213e-01 DIIS
   @DF-RHF iter 431:  -400.55447979192235    3.37917e-01   1.12653e-01 DIIS
   @DF-RHF iter 432:  -400.87187091792975   -3.17391e-01   1.12242e-01 DIIS
   @DF-RHF iter 433:  -400.62172912182587    2.50142e-01   1.12568e-01 DIIS
   @DF-RHF iter 434:  -400.81030424266578   -1.88575e-01   1.12327e-01 DIIS
   @DF-RHF iter 435:  -400.75623534607530    5.40689e-02   1.12393e-01 DIIS
   @DF-RHF iter 436:  -400.69133459084435    6.49008e-02   1.12483e-01 DIIS
   @DF-RHF iter 437:  -400.88304689523113   -1.91712e-01   1.12224e-01 DIIS
   @DF-RHF iter 438:  -400.54381580121651    3.39231e-01   1.12666e-01 DIIS
   @DF-RHF iter 439:  -400.88828081658136   -3.44465e-01   1.12219e-01 DIIS
   @DF-RHF iter 440:  -400.57970019398783    3.08581e-01   1.12621e-01 DIIS
   @DF-RHF iter 441:  -400.84509833484861   -2.65398e-01   1.12279e-01 DIIS
   @DF-RHF iter 442:  -400.68566764681401    1.59431e-01   1.12486e-01 DIIS
   @DF-RHF iter 443:  -400.75511815887040   -6.94505e-02   1.12401e-01 DIIS
   @DF-RHF iter 444:  -400.83767748661501   -8.25593e-02   1.12285e-01 DIIS
   @DF-RHF iter 445:  -400.60215359174447    2.35524e-01   1.12595e-01 DIIS
   @DF-RHF iter 446:  -400.89250214887187   -2.90349e-01   1.12212e-01 DIIS
   @DF-RHF iter 447:  -400.55348226082782    3.39020e-01   1.12654e-01 DIIS
   @DF-RHF iter 448:  -400.87278871997501   -3.19306e-01   1.12241e-01 DIIS
   @DF-RHF iter 449:  -400.61949238678062    2.53296e-01   1.12571e-01 DIIS
   @DF-RHF iter 450:  -400.81211232854901   -1.92620e-01   1.12324e-01 DIIS
   @DF-RHF iter 451:  -400.75293819550063    5.91741e-02   1.12398e-01 DIIS
   @DF-RHF iter 452:  -400.69447245614725    5.84657e-02   1.12479e-01 DIIS
   @DF-RHF iter 453:  -400.88184726108199   -1.87375e-01   1.12226e-01 DIIS
   @DF-RHF iter 454:  -400.54518204691067    3.36665e-01   1.12665e-01 DIIS
   @DF-RHF iter 455:  -400.88837044342154   -3.43188e-01   1.12219e-01 DIIS
   @DF-RHF iter 456:  -400.57915454540534    3.09216e-01   1.12622e-01 DIIS
   @DF-RHF iter 457:  -400.84578476366931   -2.66630e-01   1.12278e-01 DIIS
   @DF-RHF iter 458:  -400.68406505625330    1.61720e-01   1.12488e-01 DIIS
   @DF-RHF iter 459:  -400.75661007991829   -7.25450e-02   1.12399e-01 DIIS
   @DF-RHF iter 460:  -400.83595408556141   -7.93440e-02   1.12287e-01 DIIS
   @DF-RHF iter 461:  -400.60436072916838    2.31593e-01   1.12592e-01 DIIS
   @DF-RHF iter 462:  -400.89258793917497   -2.88227e-01   1.12212e-01 DIIS
   @DF-RHF iter 463:  -400.55260445278435    3.39983e-01   1.12655e-01 DIIS
   @DF-RHF iter 464:  -400.87358770706948   -3.20983e-01   1.10624e-01 DIIS
   @DF-RHF iter 465:  -400.61754407602092    2.56044e-01   1.12573e-01 DIIS
   @DF-RHF iter 466:  -400.81368187520047   -1.96138e-01   1.12322e-01 DIIS
   @DF-RHF iter 467:  -400.75004453254274    6.36373e-02   1.12401e-01 DIIS
   @DF-RHF iter 468:  -400.69720513565852    5.28394e-02   1.12476e-01 DIIS
   @DF-RHF iter 469:  -400.88073139112578   -1.83526e-01   1.12227e-01 DIIS
   @DF-RHF iter 470:  -400.54649528817481    3.34236e-01   1.12663e-01 DIIS
   @DF-RHF iter 471:  -400.88844968109993   -3.41954e-01   1.12218e-01 DIIS
   @DF-RHF iter 472:  -400.57864749436123    3.09802e-01   1.12622e-01 DIIS
   @DF-RHF iter 473:  -400.84642667141492   -2.67779e-01   1.12277e-01 DIIS
   @DF-RHF iter 474:  -400.68256221198180    1.63864e-01   1.12490e-01 DIIS
   @DF-RHF iter 475:  -400.75800623374755   -7.54440e-02   1.12397e-01 DIIS
   @DF-RHF iter 476:  -400.83431631909451   -7.63101e-02   1.12290e-01 DIIS
   @DF-RHF iter 477:  -400.60644384712418    2.27872e-01   1.12590e-01 DIIS
   @DF-RHF iter 478:  -400.89266242120459   -2.86219e-01   1.12212e-01 DIIS
   @DF-RHF iter 479:  -400.55178672960665    3.40876e-01   1.12656e-01 DIIS
   @DF-RHF iter 480:  -400.87432407367481   -3.22537e-01   1.12238e-01 DIIS
   @DF-RHF iter 481:  -400.61574781144054    2.58576e-01   1.12575e-01 DIIS
   @DF-RHF iter 482:  -400.81512439764873   -1.99377e-01   1.12320e-01 DIIS
   @DF-RHF iter 483:  -400.74735947065074    6.77649e-02   1.12405e-01 DIIS
   @DF-RHF iter 484:  -400.69972358692809    4.76359e-02   1.12473e-01 DIIS
   @DF-RHF iter 485:  -400.87964277701491   -1.79919e-01   1.12229e-01 DIIS
   @DF-RHF iter 486:  -400.54780758931417    3.31835e-01   1.12661e-01 DIIS
   @DF-RHF iter 487:  -400.88852603914012   -3.40718e-01   1.12218e-01 DIIS
   @DF-RHF iter 488:  -400.57814707842141    3.10379e-01   1.12623e-01 DIIS
   @DF-RHF iter 489:  -400.84705975206396   -2.68913e-01   1.12276e-01 DIIS
   @DF-RHF iter 490:  -400.68107704414973    1.65983e-01   1.12492e-01 DIIS
   @DF-RHF iter 491:  -400.75938185251363   -7.83048e-02   1.12395e-01 DIIS
   @DF-RHF iter 492:  -400.83267977483717   -7.32979e-02   1.12292e-01 DIIS
   @DF-RHF iter 493:  -400.60851061655808    2.24169e-01   1.12587e-01 DIIS
   @DF-RHF iter 494:  -400.89273018781819   -2.84220e-01   1.12212e-01 DIIS
   @DF-RHF iter 495:  -400.55098534094310    3.41745e-01   1.12657e-01 DIIS
   @DF-RHF iter 496:  -400.87503805566200   -3.24053e-01   1.12237e-01 DIIS
   @DF-RHF iter 497:  -400.61400573245794    2.61032e-01   1.12578e-01 DIIS
   @DF-RHF iter 498:  -400.81651925523977   -2.02514e-01   1.12318e-01 DIIS
   @DF-RHF iter 499:  -400.74473999327887    7.17793e-02   1.12408e-01 DIIS
   @DF-RHF iter 500:  -400.70216500462311    4.25750e-02   1.12469e-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 01:28PM
    Psi4 wall time for execution: 0:51:24.43

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*** Resources and help at github.com/psi4/psi4.